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# Metastable Intermediates in the Condensation of Semiflexible Polymers

## I Introduction

The conformation of individual polymer chains depends on the properties of their environment, i.e. the solvent deGennes (1979); Doi and Edwards (1988); Grosberg and Khokhlov (1994). In the presence of a poor solvent, isolated polymer chains tend to collapse toward compact states, in which polymer-solvent contacts are minimized. For flexible polymers, the kinetics of this coil-globule transition have been the subject of much research over the past few decades deGennes (1985); Ostrovsky and Bar-Yam (1994); Buguin et al. (1996); Dawson et al. (1997); Halperin and Goldbart (2000); Lee and Thirumalai (2001). The kinetic pathway for flexible polymer collapse has only recently been experimentally confirmed to involve the formation of a pearl necklace and the gradual diffusion of large pearls from the chain ends Chu et al. (1995); Abrams et al. (2001).

In contrast to the flexible case, many polymers exhibit substantial bending stiffness, thus adding the (opposing) tendency to form extended structures. This makes a compact globule energetically unfavorable for semiflexible polymers because compact globules involve large amounts of bending. Such chains are described by the persistent or worm-like chain (WLC) model Grosberg and Khokhlov (1994), examples of which include predominantly biopolymers (e.g. F-actin and DNA) but also some synthetic polymers (e.g. kevlar). The balance between the tendencies to straighten the filament (due to a bending energy) and to condense it (due to an effective short-range attraction or poor solvent) is at the heart of the condensation of semiflexible polymers.

The apparent equilibrium collapsed state for semiflexible polymers is well-known: chains with significant bending stiffness can form rings or toroids to avoid incurring the large bending penalty of a spherical shell or a globule. This condensed state has been suggested and studied theoretically Grosberg (1979); Bloomfield (1991, 1997); Vasilevskaya et al. (1997), demonstrated in a variety of experimental systems Li et al. (1992); Fang and Hoh (1998a); Shen et al. (2000); Martin et al. (2000); Liu et al. (2001); Hansma (2001), and confirmed by computer simulation Noguchi et al. (1996); Byrne et al. (1998); Noguchi and Yoshikawa (2000); Stevens (2001). Theoretical work has predominantly addressed structural features such as the detailed packing of filaments Hud (1995); Hud et al. (1995); Ubbink and Odijk (1995, 1996); Park et al. (1998); Golo et al. (1998), while dynamical simulations and Atomic Force Microscopy (AFM) among others have increasingly focused on kinetic aspects and condensation intermediates Fang and Hoh (1998b); He et al. (2000); Noguchi and Yoshikawa (2000); Martin et al. (2000); Liu et al. (2001).

A particular set of recent dynamical simulations of isolated chains Schnurr et al. (2000) has strongly suggested a possible (and in fact generic) pathway for the collapse of semiflexible polymers. These simulations showed not only the eventual formation of tori from extended chains quenched in poor solvent but demonstrated a series of long-lived, partially collapsed intermediate states. Very similar chain morphologies (our racquet states) also appear in other simulation work Noguchi and Yoshikawa (2000) and AFM studies of DNA condensation Martin et al. (2000). Motivated by these results, we develop and analyze a hierarchical family of metastable racquet states. In particular, we demonstrate that their relative conformational energies are consistent with the role they play in the simulations: they form an energetically driven cascade of increasingly compact conformations with sharp transitions between them.

We begin in Section II with a brief summary of the dynamical simulation results Schnurr et al. (2000) which motivated this analysis. Section III addresses the morphology and evolution of the shapes to be analyzed in the remainder of the paper. Our approach to calculating the surface contributions to the conformational energies is developed in Section IV, followed by the two main sections containing a detailed analysis of torus and racquet states (Sections V and VI respectively). Section VII finally compares their relative stability and discusses the qualitative agreement with the dynamical simulation results we set out to understand.

## II Brief Review of the Dynamical Simulation Results

The work described in Ref. Schnurr et al. (2000) applied a standard Brownian Dynamics (BD) algorithm Doi and Edwards (1988) to a bead-and-spring model of a single polymer chain in the plane to capture the most general features of a rather complex and biologically important process, the condensation of DNA. The technical details of that study are discussed elsewhere Schnurr et al. (2000); Schnurr (2000). Here, we merely sketch the gross features and the generic results that motivated our work in this paper.

The dynamical evolution of a simulated chain followed a Langevin equation of the form

$$\xi \frac{dx_i}{dt}=\frac{U}{x_i}+\eta _i(t)=F_{x_i}$$
(1)
for each bead $`i`$, where $`\xi `$ is the coefficient of viscous drag ($`𝑭_{\text{visc}}=\xi 𝒗`$) and $`\eta `$ the random noise. Each bead is displaced by $`\mathrm{\Delta }x_i=(F_{x_i}/\xi )\mathrm{\Delta }t`$ during a time step $`\mathrm{\Delta }t`$. The potential $`U`$ contains all interactions internal to the chain, including the bending energy, a short-range attractive interaction between beads (mimicking poor solvent conditions) and a very stiff longitudinal compliance. After thermalization of each chain, the solvent quality was quenched at $`t=0`$.

Previous work Schnurr et al. (2000); Schnurr (2000) showed the typical dynamical evolution of a relatively short chain (a few persistence lengths) as a progression through well-defined stages identified by three types of conformations: extended chain with thermal undulations, various racquet states (see Figs. 1 and 2), and the torus or ring. We also pointed out that the end-to-end distance of the filament as a function of time changes sharply with the conformational transitions between states. It is important to note that the described conformations persist in time, as seen by quasi-plateaus in the end-to-end distance evolution, each lasting for the considerable time of about $`10^6`$ BD steps, about one tenth of the entire condensation event. We can roughly estimate the correspondence between simulation steps and physical time for a particular system. To do this, we express the link length as a fraction of the persistence length and substitute for the local drag coefficient, assuming the viscosity of water. For F-actin, such an estimate suggests that an entire simulation of $`10^7`$ BD steps models a filament for about 0.1 seconds. For DNA, this interval corresponds to a fraction of a millisecond.

Temporal persistence of racquet structures was seen throughout the simulations, suggesting that metastable intermediates are a general feature in this collapse. Presumably, energy barriers between intermediates are responsible for their local (meta-)stability but we have not attempted to estimate their size.

## III Identification of Intermediate States

The dynamical simulations Schnurr et al. (2000) suggest that the mechanism of collapse of semiflexible chains generically involves transitions through a series of long-lived intermediate states. In the absence of thermal fluctuations these intermediates anneal to certain underlying shapes which are well-defined and allow a straight-forward calculation of their conformational energies. The crucial element in the underlying shapes is a characteristic looped section which we call a racquet head. For the single racquet, the shape of the head (see Fig. 1) was produced in the simulation by annealing. While missing the effects of thermal undulations, our calculations of the conformational energies and detailed shapes of the annealed intermediates provide an insightful framework for understanding the simulation results.

In order to simplify the reference to specific states, we label all racquet states by their number of looped sections. Thus the rod is the $`N=0`$ state, the racquet with a single loop at one end the $`N=1`$, and so forth, as indicated in Fig. 2. We refer to the loop formed at the ends of the structure as the “head” and to the bundle of filaments connecting heads as the “neck”. For the moment we neglect the more subtle question of the exact location of filament ends. Naively one might assume that filament ends coincide with the ends of the neck, since it is straight; that is, the ends of the filament are expected to span the entire neck as they incur no bending penalty, but generally gain from increasing their overlap.

The picture as described provides an adequate starting point for labeling the states we consider here. Among the shapes indicated in Fig. 2 we distinguish two basic racquet symmetries: even and odd total numbers of heads $`N`$. For racquets with even $`N`$, the number of overlaps in the head sections is equal on the two sides, $`p=q=N/2`$. For racquets with odd $`N`$, one side (we arbitrarily call it the left, following Fig. 2) has one less $`p=(N1)/2`$ than the other: $`q=(N+1)/2`$. As a consequence, the filament ends of an even racquet are on opposite sides of the neck.

Note that the dynamical simulations modeled the case of fixed experimental conditions after the solvent quench. The polymer chain is merely exploring a given conformational energy landscape via thermal fluctuations. However, it can be instructive to consider as a Gedankenexperiment the case of variable filament length, and we use this perspective in our discussion. A (reduced) chain length is also a natural independent variable for the presentation and comparison of states. In this alternative perspective, the evolution of shapes starts with a short filament that gradually lengthens. At first, only the neck grows until the formation of a new head is favored. The incremental unit of growth between conformations thus consists of one head plus one neck segment. This procedure can be continued to arbitrary $`N`$ given enough filament. In Section IV.3 we will see that the appropriate formulation of the problem accomplishes changes in the (effective) filament length by adjusting the solvent quality instead of the actual chain length.

In the simulations, the actual transition into the torus state could not be resolved in detail. It is clear however that there are in principle at least two ways in which a loop can form: two chain segments can meet with their tangent angles at an angle of $`\pi `$ or $`2\pi `$. The former case leads to a racquet head, while the latter makes a ring that allows the chain to wind up into a torus directly. Since it is more likely for a stiff chain to bend into the smaller angle, one would expect the transition to racquets to be favored, at least for short chains. Statistically, the simulations Schnurr et al. (2000) confirm this. Most of the chains studied there were relatively short (less than 10 persistence lengths) though a few examples (see Fig. 3) of longer chains showed qualitatively similar behavior but with increased complexity, such as the display of superstructures of racquets within racquets.

## IV Conformational Energies

Having discussed the basic morphology of the intermediate states, we turn to the calculation of their conformational energies in the absence of thermal undulations. Racquet and torus conformations at zero temperature can be thought of as the underlying shapes, which become modified by fluctuations at finite temperatures. Apart from the bending contributions to the conformational energies, we need to describe the nature of the surface energy by which we model the poor solvent conditions that induce condensation. This surface energy assumes the packing or bundling of filaments in a hexagonal lattice (in cross section) and distinguishes between polymer and solvent exposure. The local arrangement into a hexagonal columnar phase has been confirmed for example by x-ray diffraction applied to bundles of DNA and other charged polymer chains Evdokimov et al. (1972); Maniatis et al. (1974); Evdokimov et al. (1976); Podgornik et al. (1989); Podgornik and Parsegian (1990) and the detailed structure within bundles of semiflexible polymer chains has been studied theoretically Odijk (1993a, b).

Our calculations describe the simplified model with filaments of vanishing thickness (compared to other length scales in the problem), while we model their packing on a perfect hexagonal lattice. Thus we do not take into account any winding defects due to topological constraints or variations in curvature due to the finite filament thickness. As implicit in the description of a worm-like chain, we assume a uniform bending modulus. In the torus state, such an ideal chain forms a circular ring with a single radius of curvature. Furthermore, we assume for both racquet heads and torus that partial filament overhang, an effective non-uniformity in the bending modulus, does not change their shape but only their size. Neglecting these higher order corrections is certainly justified in the limit that the bundling number $`N`$ gets large.

### IV.1 Surface Energy of Hexagonal Bundles

In a hexagonally close-packed bundle, each filament in cross section can be thought of as having six sites occupied by either solvent or polymer. The poor solvent lowers the energy for polymer-polymer relative to polymer-solvent contacts. To express the fact that there is a relative energetic advantage for filaments to bundle versus being exposed to solvent, we explicitly evaluate the total number of solvent-exposed sites and express the energy as a surface tension.

Particular surface energies are evaluated as follows. To find the coordination number $`\alpha _N`$ for an $`N`$ bundle, consider the total number of surfaces or binding sites in the bundle with hexagonal order ($`6N`$). This number is proportional to the energy of $`N`$ individual filaments completely exposed to solvent. To account for the effect of bundling, we note that a bond corresponds to the merging of two binding sites on neighboring filaments. We thus subtract the number of bonds formed from only half the number of sites ($`3N`$) to find the coordination number $`\alpha _N`$. As an example of this numerology consider the cases for $`N=5`$ and 10: for 5 filaments there are 7 bonds, resulting in a coordination of 8, while 10 filaments make 19 bonds and thus have a coordination of 11. Multiplying by the surface tension parameter $`\gamma `$ finally yields the surface energy per unit length for such a bundle.

### IV.2 Filled Shells and “Magic” Numbers

Differences between subsequent $`\alpha _N`$ are always either zero or one (except between $`N=1`$ and 2). This creates non-uniformities in the effective binding strengths per unit length, thus favoring particular bundling numbers. We expect this effect for $`N`$ with the same coordination as their predecessor ($`\alpha _N=\alpha _{N1}`$) but a coordination of one less than the $`(N+1)`$ bundle ($`\alpha _N+1=\alpha _{N+1}`$). This is the case whenever an added filament adds three instead of two bonds, thereby filling a shell. Examples of this situation are found for $`N=7,10,12,14,16,19,21\mathrm{}`$ and we refer to them as “magic” numbers or filled shells. Cross sections of magic number bundles correspond to arrangements with high degrees of symmetry, as shown in Fig. 4.

A few “supermagic” numbers ($`N=7,19,37\mathrm{}`$) represent bundles with the special symmetry of the equilateral hexagon; we will not treat these cases separately. In agreement with Pereira and Williams Pereira and Williams (2000) we find that bundles of magic numbers (and particularly the supermagic ones) play the role of preferred states with increased stability.

### IV.3 “Condensation” Length and Energy

The formulation of the problem as presented contains a characteristic length scale which greatly simplifies the discussion and presentation of our results. Balancing expressions for typical bending and surface energies $`(\kappa /L\gamma L)`$ for a given filament length $`L`$ defines a measure we call the condensation length $`L_c\sqrt{\kappa /\gamma }`$. Its role in the behavior of a chain under particular conditions is the following: given the physical parameters $`\kappa `$ and $`\gamma `$ a filament much shorter than $`L_c`$ will rarely self-intersect and therefore typically form an extended structure, while one much longer than $`L_c`$ is likely dominated by overlaps and will form collapsed or at least partially collapsed (intermediate) structures.

Another combination of the two basic parameters $`\kappa `$ and $`\gamma `$ sets an analogous energy scale, the condensation energy $`U_c\sqrt{\kappa \gamma }`$. With these measures, all conformational energies $`U_N`$ can be presented in dimensionless units, where physical energies and lengths are normalized by their condensation values: $`u_NU_N/U_c`$ and $`\lambda L/L_c`$. This formulation also provides a convenient (experimental) realization of “changing the filament length”. We can vary the reduced length $`\lambda `$ by adjusting the values of $`\kappa `$ and $`\gamma `$ independently.

## V Torus States

We describe a torus by the following two (dimensionless) variables: a filament of length $`\lambda `$ is wound into a circle of constant radius $`\rho `$, as shown in Fig. 5. In general, the torus can have any number $`N`$ of complete windings (through an angle $`2\pi `$) and an amount of extra overhang $`\sigma `$ subject to the condition $`\sigma <2\pi \rho `$. Since the entire filament contour length $`\lambda `$ has a constant curvature, the bending contribution to the conformational energy is always $`\lambda /2\rho ^2`$.

We find it convenient to distinguish forms of the torus with different numbers of complete revolution $`N`$ defined as the largest integer in $`\lambda /2\pi \rho `$. Any non-integer portion of this ratio represents overhang of filament beyond complete windings, defined as $`\sigma \lambda N(2\pi \rho )`$. Our distinction of different tori by $`N`$ naturally separates cases with different coordination numbers and thus different surface energies. In anticipation of an important distinction that emerges, we call a torus without extra overhang ($`\sigma =0`$) an “exact $`N`$” while we refer to the generic torus with finite overhang ($`\sigma 0`$) as an “$`N+`$”.

For the torus as described, we can then write down the following expression for its total conformational energy

$$u_N^{\text{torus}}(\lambda ,\rho ,\sigma )=\frac{\lambda }{2\rho ^2}+2\pi \rho [\alpha _N]+\sigma [\alpha _{N+1}\alpha _N]$$
(2)
with the common bending term followed by two surface terms describing the contributions from the complete $`N`$-fold ring and the extra piece of overhang $`\sigma `$, respectively.

Substituting for $`\sigma `$ leads to the torus energy in terms of $`\lambda `$ and $`\rho `$ only, which allows us to find the equilibrium size or radius $`\rho _N(\lambda )`$ for a particular state $`N`$ by minimization with respect to $`\rho `$: note that $`^2u_N^{\text{torus}}/\rho ^2=3\lambda /\rho ^4`$ is positive everywhere. Resubstitution of $`\rho _N(\lambda )`$ yields the conformational energy $`u_N^{\text{torus}}(\lambda )`$ in terms of the single variable $`\lambda `$. The expressions found in this way are valid in the ranges of $`\lambda `$ between $`N`$ and $`N+1`$ times the circumference $`2\pi \rho _N`$. However, a real solution for this equilibrium size need not exist. This happens exactly for the magic numbers with $`N12`$. When a real solution for the equilibrium radius does exist, the resulting energy has two terms: one proportional to $`\lambda ^{1/3}`$, the other to $`\lambda `$. The coefficient of the linear term is the combination of coordination numbers ($`\alpha _{N+1}\alpha _N`$) which can vanish for $`N`$ just below the magic numbers (at $`N=6,9,11,13,\mathrm{}`$) leaving these cases with the functional dependence $`\lambda ^{1/3}`$ only. Another consequence of the numerology of hexagonal packing is that different states $`N`$ can share the same energy expressions. Examples are the series $`N=(2,3,4,5)`$ and the pairs $`N=(7,8),(17,18),(22,23),(25,26),(28,29)\mathrm{}`$ These cases form a particular class of transitions where $`\sigma `$ grows continuously with $`\lambda `$.

### V.1 Stability

The above method for finding the optimal torus sizes by minimizing the conformational energy represents the conventional approach to determine metastability. However, there is a somewhat unusual aspect to the problem at hand. The energy expressions for torus states with different $`N`$ are in general not the same. This introduces discontinuities in the form of the energy between adjacent states. Consequently, there are not only the conventional minima identified by their vanishing slopes but also another class of solutions with discontinuities in slope at points where the energy expressions to the left and right differ due to the filament coordination. These are not minima in the usual sense (for instance, they are not locally quadratic minima); they are stabilized by finite slopes on both sides and do not have the usual signature of a vanishing slope. Our results for the tori are displayed in Fig. 6.

In order to establish the metastability of the tori of different $`N`$ in more detail, we consider the behavior of the energy derivatives with respect to the radius $`u_N^{\text{torus}}/\rho `$ evaluated at the radii where the exact $`N`$ and $`N+1`$ form. These derivatives are all monotonic functions (functional dependence: $`\lambda ^2`$) with at most a single zero indicating a limit of metastability. Around these zeroes, the derivative is generically negative to the left and positive to the right. When negative, the energy is lowered by increasing the radius $`\rho `$, thus driving any overhang $`\sigma `$ to vanish and making the torus an exact $`N`$. When positive, the opposite is true, driving $`\sigma `$ to grow, making the torus an $`N+`$. Note that there are cases (notably again for the magic numbers with $`N12`$) where $`u_N/\rho `$ is negative everywhere. These cases form an important class in which tori never evolve (with increasing $`\lambda `$) towards states with finite overhangs: they remain metastable (with complete or exact overlap) for all lengths beyond some lower limit. The relative positions of the zeroes in the energy derivatives combine in two fundamental ways, resulting in exact and $`N+`$ tori for various ranges of $`\lambda `$. A more detailed discussion of the various cases can be found in Schnurr (2000).

The rod ($`N=0`$) is of course a special (trivial) case without any bending contribution. Due to the absence of any competition between bending and self-affinity, the rod is (at least) metastable for all lengths and follows a straight line. The lower limit of the 1+ state is given by the circumference of a single ring that just closes ($`\lambda =2\pi `$), a circle with the radius of a condensation length. The subsequent small $`N`$ states show variations depending on the numerology of the hexagonal coordination numbers. For larger $`N`$ a perhaps generic type of series emerges where $`N+`$ become exact $`N+1`$ which remain metastable to infinity. Thus, in contrast to what we have emphasized here by treating only cases with relatively small $`N`$ in detail, there appear to be only the few tori with $`N`$ below 12 that show variations to the generic pattern of exact (magic $`N`$) tori without extra overhangs.

A direct comparison between relevant branches of the solutions over regions of $`\lambda `$ provides the transition points between stable (or ground) states, as summarized in Table 1.

It appears that the majority of stable torus states (perhaps all $`N12`$) are exact states over their entire range. Their labels $`N`$ are a subset of the magic numbers.

### V.2 Discreteness

Another notable result are the discontinuities due to the hexagonal packing and its discrete coordination numbers. We might have expected the overhang $`\sigma `$ and the torus size $`\rho `$ to be continuous with changes in $`\lambda `$. At least for small $`N`$ we find instead that small changes in $`\lambda `$ can cause discrete jumps in the size of the ring $`\rho `$. This characteristic has previously been described by Pereira and Williams Pereira and Williams (2000). To what extent these effects are experimentally observable is not known. As $`N`$ grows large, the effect should weaken and ultimately disappear altogether.

Discrete jumps are perhaps most prominently displayed as discontinuities in the torus size. Fig. 7 shows the sizes or radii $`\rho _N(\lambda )`$ of the ground states as a function of $`\lambda `$. The first bold curve segment starts where the filament first makes a stable 1+. Note that the functional dependence of the first two segments is different from the subsequent (linear) ones. The first two series evolve continuously according to their equilibrium solution for $`\rho _N`$ with a functional dependence of $`\lambda ^{1/3}`$. Their prefactors are determined by some combination of the appropriate coordination numbers. By contrast, all subsequent segments are due to solutions which are constrained to be exact (by virtue of the magic numbers) and thus have the linear dependence of $`\lambda /2\pi N`$. The length of the various segments indicates the stability of the states they represent. Clearly, states with supermagic bundling numbers (the figure only shows $`N=7`$ and 19) are especially stable. The dashed line indicates the (continuous) solution found in the limit of large $`N`$, as discussed in the following section.

### V.3 Large $`N`$ Limit and Scaling

The scaling argument of the torus size with filament length goes back to Ubbink and Odijk Ubbink and Odijk (1995). We sketch a similar argument here in order to compare it in Section VI.4 with the analogous argument for the racquets. First we give the straightforward scaling argument. In a second pass, we then determine the prefactors based on the more accurate, hexagonally faceted cross section of the torus.

In the limit as $`N`$ grows large, we can neglect such details as partial overhangs (finite $`\sigma `$) since differences between $`N`$ and $`N+1`$ vanish as $`1/N`$. We assume first that the torus is a perfect cylinder with circular cross section. It grows as $`N`$, the number of filaments wound around its circumference. Thus, we expect the total torus surface area to scale as $`\rho \sqrt{N}`$. Substituting for the radius in a scaling sense ($`\rho \lambda /N`$) we find that the conformational energy has two terms: one proportional to $`\lambda /N^{1/2}`$, the other to $`N^2/\lambda `$. Minimization with respect to $`N`$ (implicitly letting $`N`$ be a continuous variable) yields the following set of scaling relations.

$`N`$ $``$ $`\lambda ^{4/5}`$ (3a)
$`\rho _{\mathrm{}}`$ $``$ $`\lambda ^{1/5}`$ (3b)
$`u_{\mathrm{}}`$ $``$ $`\lambda ^{3/5}`$ (3c)
To find the prefactors, we need to consider a geometrically more careful treatment. We assume that the torus formed has both a perfect hexagonal cross section and an integer winding number (no partial overhangs). These assumptions are reasonable: it can be shown by direct calculation that the surface tension for a fixed number of filaments on a triangular lattice is smaller for the hexagonal than for the circular cross section. This is analogous to a Wulff construction Wulff (1901) which captures, for instance, the faceting of crystals in solid state physics. The integer winding number is justified since the difference in the surface energies between $`N`$ and $`N+1`$ filaments vanishes as $`N`$ becomes very large.

For an (equilaterally) hexagonal cross section with its symmetries, we can determine the following relationships geometrically. As a characteristic for the size of the hexagon, we label the integer number of lattice spacings on a side by $`m`$. The counting of lattice sites (or filaments) in such a hexagonal bundle is $`N=3m^2`$ to leading order in $`m`$. Proper counting adds a linear and a constant term: $`N=3m^2+3m+1`$ but in the limit of large $`N`$ we keep only the leading order in $`m`$.

We find the surface energy of such a bundle by counting solvent-exposed filament sites. A filament at an edge (of which there are $`m1`$) exposes 2 sites, while one at a corner exposes 3. Taking into account the 6-fold symmetry of the hexagon, this results in $`12m+6`$ exposed sites on the surface. Substitution then yields the limiting coordination number (a surface energy per unit length) $`\alpha _{\mathrm{}}=2\sqrt{3N}`$ for a hexagonal bundle of $`N`$ filaments. This coordination number also provides the prefactors for the conformational energy of the torus in the limit of large $`N`$.

$$u_{\mathrm{}}=\frac{2\sqrt{3}\lambda }{\sqrt{N}}+\frac{2\pi ^2N^2}{\lambda }$$
(4)
The expressions analogous to Eqs. 3 with geometrical prefactors are then

$`N`$ $`=`$ $`{\displaystyle \frac{3^{1/5}}{(2\pi )^{4/5}}}\lambda ^{4/5}0.286\lambda ^{4/5}`$ (5a)
$`\rho _{\mathrm{}}`$ $`=`$ $`(6\pi )^{1/5}\lambda ^{1/5}0.556\lambda ^{1/5}`$ (5b)
$`u_{\mathrm{}}`$ $`=`$ $`{\displaystyle \frac{5(3\pi )^{2/5}}{2^{3/5}}}\lambda ^{3/5}8.092\lambda ^{3/5}.`$ (5c)
The last two expressions are shown in Figs. 6 and 7 as dashed lines. We see outstanding agreement between the large $`N`$ limit and the exact solutions down to the lowest $`N`$ in Fig. 6.

## VI Racquet States

The racquet conformational energies are made up of bending contributions from each of the heads, and surface contributions from the heads as well as the neck region in between. As shown in Fig. 8, the racquets divide naturally into two groups: those with even and odd numbers of heads.

In the even case, the number of heads on each side equals $`nN/2`$ by symmetry. In the odd case, we have $`p(N1)/2`$ heads on the “left” and $`q(N+1)/2`$ on the “right”. The labels “left” and “right” are our arbitrary naming convention (see Fig. 8). The variables $`p`$ and $`q`$ for the bundling numbers of the heads always differ by 1 ($`q=p+1`$) and sum to $`N`$. The bundling number of filaments forming the neck is always $`N+1`$.

Given these bundling numbers, the remaining variables (in dimensionless units) for the generic racquet are the overall filament length $`\lambda `$, and the head sizes on the two sides (namely the contour lengths of the heads, labeled $`\chi _p`$ and $`\chi _q`$). So far we have described the racquets with their filament ends coinciding with the ends of the neck. However, in general (and in analogy with the overhang $`\sigma `$ in the torus case) we need to allow for the extension of these ends into the heads, or the retraction into the neck. Lengths of overhang are labeled $`\sigma _p`$ and $`\sigma _q`$ and their sign indicates whether they extend into or retract back from the heads. The length of the neck $`\tau `$ is not an independent variable once all other parameters are fixed, since the total filament length imposes a constraint.

For the even racquet with a given $`\lambda `$, the number of variables reduces to only two. Since the left and right heads for even racquets are identical by symmetry, we collapse their labels and are left with only one head size ($`\chi _n\chi _p=\chi _q`$) and a single overhang variable ($`\sigma _n\sigma _p=\sigma _q`$). The overall filament length for the even racquet is distributed into $`\lambda _N^{\text{even}}=N\chi _n+2\sigma _n+(N+1)\tau `$ where the terms are ordered as heads, overhang, and neck. For the odd racquet, we leave the left and right head sizes separate, but require that any overhang be symmetrically distributed on the left side. This is not the only possible metastable solution, but the one we describe here generically as the most symmetrical; we discuss the details of other possible solutions further in Section VI.3. In the odd case, the overall chain length divides itself into $`\lambda _N^{\text{odd}}=p\chi _p+q\chi _q+2\sigma _p+(N+1)\tau `$ where we use the single overhang variable $`\sigma _p`$ to indicate that the two possible pieces of overhang are always on the left side (see Fig. 8).

By way of a preview, we state here that the racquet solutions (see Fig. 9) differ fundamentally from those of the tori. While the size of the torus was found to increase as a function of $`\lambda `$ (up to discontinuities), the sizes of the racquet heads (as well as any lengths of overlap) are fixed for each state by the local force balance between the bundles of filaments making up head and neck. Having determined the head sizes and overhangs for a particular state, its lower limit of validity $`\lambda _{\text{low}}`$ is found by adding up the head sizes and overhangs in the absence of any neck at all ($`\tau 0`$). This is the minimal filament length required to form a particular racquet. For all lengths beyond, the racquets remain metastable as their energies increase linearly with slope $`\alpha _{N+1}/(N+1)`$. Adding extra filament to any racquet configuration only lengthens its neck, while the head sizes and any overhang remain fixed. As a consequence, all racquets are (at least) metastable solutions for any $`\lambda `$ beyond their lower cutoff $`\lambda _{\text{low}}`$. What remains to formulate the total conformational energies of the racquets is the bending contribution due to partial overhangs.

### VI.1 Head Shape—an Elastica

Having identified the racquet head as the distinguishing common element among the intermediate states, we calculate its geometrical shape (see Fig. 10) in the absence of thermal fluctuations from the bending of a slender, elastic rod. The expression for this head shape is necessary for the determination of bending energies for the racquets. The general class of shapes resulting from the bending of a slender rod by forces and couples applied at its ends only are known as elastica. Such solutions were first studied by Euler in 1744. The particular solution we seek is schematically drawn in Fig. 51 of the treatise by Love Love (1944).

To solve for the shape of a racquet head of total contour length $`H`$ we consider the geometry as shown and labeled in Fig. 10. In this section we use physical variables instead of the dimensionless units introduced previously, as they are more intuitive here and allow for dimensional analysis. Given the obvious symmetry about the $`y`$ axis, it is sufficient to solve for one half of the racquet head only. The tangent angle along the curve increases from $`\theta =0`$ at the origin $`O`$ ($`s=0`$), via a maximum at the inflection point $`I`$, to $`\theta =\pi /2`$ at $`V_2`$ ($`s=H/2`$, where the head joins the neck). Note that there are two points $`V_1`$ and $`V_2`$ at which the tangent is vertical ($`\theta =\pi /2`$), with an inflection point $`I`$ between them. These three points define an additional symmetry (about the inflection point $`I`$) for the contour between points $`V_1`$ and $`V_2`$.

Our particular elastica is solved Gittes (1994) by minimizing the WLC (worm-like chain) Hamiltonian subject to the boundary condition that the two halves of the head join in the neck at $`x=0`$. We impose this constraint by means of a Lagrange multiplier $`\zeta `$.

$$U=_0^{\frac{H}{2}}𝑑s\left\{\frac{\kappa }{2}\left(\frac{\theta }{s}\right)^2+\zeta \mathrm{cos}\theta \right\}$$
(6)
Applying Euler’s equation to this expression leads to the differential equation

$$\frac{d^2\theta }{ds^2}=\beta ^2\mathrm{sin}\theta (s)$$
(7)
where we made the substitution $`\beta ^2\zeta /\kappa `$ and expressed the angle $`\theta (s)`$ explicitly as a function of the contour length $`s`$. Note that the Lagrange multiplier $`\zeta `$ has the dimensions of a force and expresses the force required to join the two filament bundles in the neck. Eq. 7 can be integrated to yield an expression for the curvature along the head contour $`s`$ as a function of the tangent angle $`\theta `$.

$$\frac{d\theta }{ds}=\frac{2\beta }{k}\sqrt{1k^2\mathrm{sin}^2(\theta /2)}$$
(8)
Equivalently, one can rearrange terms and express the contour length $`s`$ scaled by $`\beta `$ in the form of an incomplete elliptic integral of the first kind $`F(\varphi ,k)`$

$$\beta s=k_0^{\frac{\theta }{2}}\frac{dt}{\sqrt{1k^2\mathrm{sin}^2(t)}}=kF(\theta /2,k)$$
(9)
where $`k`$ is the elliptic modulus (yet to be determined) and $`t`$ an integration variable. This is the parametric solution of an elastica: it gives the contour length $`s`$ as a function of the tangent angle $`\theta `$. The expression is multivalued over its range, but invertible in certain regions. Four such regions are defined by the axial symmetry of the head (through the origin and the neck) and the pair of inflection points in between. We thus cover the entire racquet head in a piecewise fashion, while only two of these regions are essentially different: the piece from $`O`$ to $`V_1`$ and that from $`V_1`$ to $`I`$ (with its reflection from $`I`$ to $`V_2`$). The yet unknown elliptic modulus $`k`$ for our elastica is found from a geometrical constraint. By the symmetry between the segments around the inflection point, we demand that the $`x`$ value at point $`V_1`$ is twice that at the inflection point $`I`$. Solving the resulting equation numerically gives the value for the modulus as $`k=1.1695`$. The inflection point is identified by the vanishing curvature of Eq. 8 which corresponds to a tangent angle of $`\theta _I=2.052`$.

The expression for the curvature (in Eq. 8) allows us to evaluate the bending energy of such a racquet head. Since the bending energy is an integral over the squared curvature, we can use Eq. 8 to evaluate this energy over any segment of the racquet head by integration. This requires the numerical evaluation of an incomplete elliptic integral of the second kind $`E(\varphi ,k)`$.

$$U=\frac{\beta \kappa }{k}𝑑\theta \sqrt{1k^2\mathrm{sin}^2(\theta /2)}=\frac{2\beta \kappa }{k}E(\theta /2,k)$$
(10)
Adding up the symmetrical pieces of this solution for the entire head yields the total bending energy of a complete racquet head $`U^{\text{head}}=A(\kappa /H)`$ with $`A`$ representing the numerical constant 18.3331. Thus, the bending energy in a racquet head depends (apart from the value for the bending modulus $`\kappa `$) only on its contour length. Note also that the bending energy of the racquet head is very close to (but slightly below) that of a circular ring with the same contour length $`H`$ ($`U^{\text{ring}}=2\pi ^2\kappa /H19.7392\kappa /H`$). Using circular rings as racquet heads would thus provide a reasonable approximation for the calculation of conformational energies, provided we neglect the penalty due to the sharp bends at the neck.

The form of the solution in Eq. 9 reveals that our racquet head shape or elastica is unique, in the sense that it is independent of any parameters in the problem. Both the parametric head shape $`s(\theta )`$ and the bending energy $`U(\theta )`$ are scaled by the factor $`\beta `$, related to the local force balance at $`V_2`$. The overall size of the resulting shape is merely scaled up or down, while its aspect ratio remains. Any slender, uniform rod, subject to these boundary conditions, will assume the described racquet head shape. We emphasize that the size of the racquet head does not depend on the overall filament length $`\lambda `$, unlike in the case of the torus.

This dependence of the head size on the local force balance also suggests that the following experiment should be possible, at least in principle. Evaluating head sizes in a sample of partially condensed filaments would measure the local interaction strength between filaments, a quantity not easily found by other means. This approach assumes of course, that the value for the bending modulus (or equivalently the persistence length) is known from an independent measurement.

### VI.2 Bending Energy in Racquet Heads

To evaluate the bending contribution to the conformational energies we recall the expression for the bending energy in a head of size $`\chi `$. Generalized to an $`N`$ bundle (which effectively multiplies the bending modulus $`\kappa `$) the dimensionless bending energy for an $`N`$ racquet head becomes $`u_N^{\text{head}}(\chi )=A(N/\chi )`$ where $`A`$ is again the same numerical constant evaluated previously from elliptic integrals. A stability analysis and numerical minimizations found that “perfect” racquets (with $`\sigma =0`$) are the solution for only a subset of all racquets.

In order to account for partial overhang into the heads, we need to generalize the notion of the numerical prefactor $`A`$. This “constant” is really a function of the partial overhang. Due to the scale invariance of our elastica, it is not surprising that $`A`$ depends only on the relative overhang $`\varsigma \sigma /\chi `$. In terms of $`\varsigma `$ the four regions are delimited by the following values: 0, 0.1627, 0.5, 0.8373, and back to 1, measured from the neck. The three intermediate values identify the two inflection points and the halfway point (the origin in Fig. 10); note that these values are measured in the opposite sense from the one defined in the figure. Reconstruction of the piecewise solutions for any amount of partial overhang $`\sigma `$ yields the expression $`u^{\text{partial}}(\sigma ,\varsigma )=A(\varsigma )/\sigma `$ with the numerical prefactor $`AA(\varsigma =1)`$ generalized to the function $`A(\varsigma )`$.

### VI.3 Even and Odd Racquets

The surface energy terms for all racquets consist of several terms with different coordination numbers in general. The only term the even and odd cases share is the coordination in the neck, whose length $`\tau `$ is shared by $`(N+1)`$ filaments. For the even racquet, symmetry simplifies the expressions somewhat. In each of its heads, we find a length $`(\chi _n\sigma _n)`$ with coordination $`\alpha _n`$ and the overhang piece $`\sigma _n`$ with coordination $`\alpha _{n+1}`$ while the neck has the common coordination $`\alpha _{N+1}`$ which leads to the full expression for the conformational energy of the even racquet.

$`u_N^{\text{even}}`$ $`=`$ $`A\left[{\displaystyle \frac{N}{\chi _n}}\right]+2A(\sigma _n/\chi _n)\left[{\displaystyle \frac{1}{\sigma _n}}\right]`$ (11)
$`+2\left[\alpha _n(\chi _n\sigma _n)+\alpha _{n+1}(\sigma _n)\right]`$
$`+\alpha _{N+1}(\tau )`$
The first two terms are the bending contributions for complete heads and partial overhang, while the three following terms are surface contributions for head segments and neck, respectively. For the odd racquets, the expression becomes

$`u_N^{\text{odd}}`$ $`=`$ $`A\left[{\displaystyle \frac{p}{\chi _p}}+{\displaystyle \frac{q}{\chi _q}}\right]+2A(\sigma _p/\chi _p)\left[{\displaystyle \frac{1}{\sigma _p}}\right]`$ (12)
$`+\alpha _p(\chi _p2\sigma _p)+\alpha _q(\chi _q+2\sigma _q)`$
$`+\alpha _{N+1}(\tau ).`$
In the even case, there are only two free variables, $`\chi _n`$ and $`\sigma _n`$. We find their optimal values by simultaneous, numerical minimization. In the odd case, the situation is slightly different, since we lack the symmetry between heads. However, we can make use of the fact that both filament ends (and therefore any potential overhang $`\sigma `$) are on the left side. This leaves the right head with a well-defined structure of $`q`$ filaments in the head and $`N+1=2q`$ filaments in the neck. Since the head size is solely determined by the respective bundling numbers in head and neck, we can determine right head sizes independently of any overhang on the left by minimization in terms of the various bundling and coordination numbers and $`A`$ only.

$$\chi _q=\sqrt{\frac{2qA}{2\alpha _q\alpha _{2q}}}$$
(13)
We then numerically minimize over the two remaining free variables $`\chi _p`$ and $`\sigma _p`$ of the left head. Plotting constant energy contours as a function of the two free variables generally reveals the approximate location of the relevant minimum, and their coordinates were used as a starting point for the minimization routine. This procedure finds two possible outcomes for both even and odd cases. In the simpler case, the energy is minimized without overhang ($`\sigma =0`$) and we recover the naively assumed, perfect racquet structure. In the other case, we find a local minimum with respect to $`\sigma `$ and $`\chi `$ for finite values of overhang. In every case we have checked (up to $`N=30`$), these solutions put the fractional overhang in the second region of the racquet head, between the inflection and halfway points, as indicated in Fig. 11.

Since both filament ends are on the same (left) side for the odd racquets, there are several possible configurations for overhang to be arranged, as shown in Fig. 12. The two pieces of equal length $`\sigma _p`$ could be arranged symmetrically on opposite sides of the head. Alternatively, the two pieces of overhang can be on the same side, but not necessarily of equal length. All the cases we examined are minimized for one unique value of $`\sigma `$, corresponding to cases (a) and (c) in Fig. 12 which turn out to be degenerate in energy. In retrospect we were thus justified to describe the odd racquet with overhang generically as the symmetric case (a), while a second (asymmetrical) solution, degenerate in overhang and energy, exists.

All racquet head sizes $`\chi _p`$ and $`\chi _q`$ found either by direct calculation or by numerical minimization are displayed as a function of the racquet state label $`N`$ in Fig. 13 to show the general trend and their convergence towards the large $`N`$ solution. Head sizes typically increase with $`N`$, though not monotonically, and right heads are typically larger than left for the odd racquets. Even racquet heads are of the same size, by construction.

Since our minimization allowed only for extension into the heads but not retraction of the filament ends back into the neck, we tested the stability of racquets (up to $`N=30`$) to small perturbations, subject to fixed overall length $`\lambda `$. We found three types of results. In the simplest case, the racquets are stable to any small change. These racquets (with $`N=1,2,3,11,15,17,20\mathrm{}`$) remain exact ($`\sigma =0`$). A second class is identified by stability to retraction but not to extension. These racquets (with $`N=410,13,18,22\mathrm{}`$) develop finite (positive) overhang. The remaining cases are the magic numbers starting with 12 (namely $`N=12,14,16,19,21\mathrm{}`$) which are unstable (or marginally stable) to retraction along the neck. A subset of these states are unstable to extension, and solutions with finite, positive overhang exist. However, those cases which are stable to extension have no metastable solution at all. We thus conclude that no racquet solutions exist for $`N=14,16,21,24\mathrm{}`$ and these states are omitted from our energy spectra (Fig. 9) and the series of head sizes (Fig. 13).

### VI.4 Large $`N`$ Limit and Scaling

We perform the analogous calculation to that done for the torus states in Section V.3, under the assumption that bundles form hexagonal cross sections as their bundling numbers $`N`$ become large, to find the behavior of the racquet energies in the same limit. The result is shown as the dashed lines in Figs. 9 and 13. To compute it, we assume that the large $`N`$ racquet be even and without overhang ($`\sigma =0`$) as differences between bundles of nearly the same number of filaments vanish in this limit. This even racquet has a neck length $`\tau `$ and a limiting head size $`\chi _{\mathrm{}}`$ for large bundling numbers $`n`$ in the heads and $`N`$ in the neck (see Fig 14).

Since the size of the heads depends only on the balance of forces at the point where the head and neck bundles meet, we can calculate the optimal head size $`\chi _{\mathrm{}}`$ as in Eq. 13 for the right head of an odd racquet. As in Section V.3, we determine the optimal bundling number $`N_{\text{opt}}(\lambda )`$ by minimizing the energy with respect to $`N`$, which yields the scaling results with prefactors as functions of $`\lambda `$ only.

$`N_{\text{opt}}`$ $``$ $`0.303\lambda ^{4/5}`$ (14a)
$`\chi _{\mathrm{}}`$ $``$ $`2.653\lambda ^{1/5}`$ (14b)
$`u_{\mathrm{}}`$ $``$ $`10.482\lambda ^{3/5}`$ (14c)
Knowing the head size $`\chi _{\mathrm{}}`$, we can calculate the lower limit of validity $`\lambda _{\text{low}}`$ in a scaling sense. This allows us to compare the expressions for the filament length from minimization ($`\lambda _{\text{opt}}4.442N^{5/4}`$) with the length found by simply removing the neck altogether ($`\lambda _{\text{low}}3.575N^{5/4}`$). Since the optimal length $`\lambda _{\text{opt}}`$ exceeds the minimal length $`\lambda _{\text{low}}`$, a large $`N`$ racquet will be one with a finite neck. This is an important result since it hints at the evolution of very long chains as they condense into racquets with increasingly larger $`N`$. In fact, we can estimate the growth of the neck length $`\tau _{\mathrm{}}`$ from the difference between the prefactors in $`\lambda _{\text{low}}`$ and $`\lambda _{\text{opt}}`$. Its scaling is given by $`\tau _{\mathrm{}}0.644\lambda ^{1/5}`$. Thus, the neck grows with the same power of $`\lambda `$ as the heads but with a smaller prefactor. We may have anticipated that the growing heads provide a simple pathway towards the torus, as the inevitable limit of the heads growing at the expense of the neck. For a fixed filament length, the neck would have had to shrink to zero with increasing $`N`$, opening the structure up to form a torus. For the particular racquet solutions shown in Fig. 9 we notice that the end points are relatively dense and represent, at times, the lowest point in the spectrum of states. Especially for such states, it is still true that their neck can shrink to very small or vanishing lengths, depending on $`\lambda `$. Thermal fluctuations can then lead to the opening up of the neck to form a torus. Yet, even if the limit of large $`N`$ does not provide an absolutely compelling pathway for the collapse to the torus, we now appreciate the energetics involved.

## VII Discussion: Racquets versus Tori

Fig. 15 shows the individual racquet solutions of Fig. 9 now compared to the stable torus ground states found in Section V.1. In anticipation of these results, we described the lowest metastable torus state over any range of $`\lambda `$ as the ground state of the system. Fig. 15 confirms this claim by direct comparison of racquets and tori. In addition, we found that the large $`N`$ solutions for tori and racquets both grow as $`\lambda ^{3/5}`$ but with different prefactors. In combination with the close agreement between particular solutions and the large $`N`$ limit, this strongly suggests that the torus remains the ground state for all $`\lambda `$ beyond the transition point ($`\lambda =11.543`$). Only for shorter chains is the rod the ground state.

There appears to be only one region where the energies of racquets and tori are even close, at the very low values of $`\lambda `$ near the transition point. Fig. 16 shows the relevant region in detail. The $`N=1`$ racquet solution comes extremely close to the solutions for both the rod ($`N=0`$) as well as the 1+ torus, but remains above. Thus the only stable (ground state) solutions for this system (in the absence of thermal fluctuations) are the rod at small $`\lambda `$ and the tori everywhere beyond the transition point. At energies above this ground state, we see a dense spectrum of metastable solutions, made up of other (metastable) torus (see Fig. 6 for details) and increasing numbers of racquet states.

For fixed conditions we need only consider a vertical slice through the spectrum of energies. Along such a line, we can imagine a filament cascading down from an extended, rod-like configuration, through various metastable intermediates, while lowering its energy along the way. Our calculations do not of course capture the entire physical picture, as we neglect filament size in the bundling and our states are calculated in the absence of thermal undulations. So far we have no estimate of the energy barriers between the metastable intermediates. However, the dynamical simulation results Schnurr et al. (2000) suggest that these barriers as well as the energy gaps between states are large compared to $`k_BT`$: transitions that increase $`N`$ are infrequent and sharp, while transitions in the opposite direction are essentially never observed. This is especially true for the transition from the racquet spectrum to a torus, indicating that this energy gap is even larger for the parameters chosen in the simulation. This picture is consistent with the analytic results in Fig. 15 which clearly shows the large gap stabilizing the ground state. The results of our analysis thus nicely corroborate, at least qualitatively, the results of our prior computer simulations as well as their relevance to the condensation of stiff chains.

We would like to note that the shape of condensed filaments may depend on the nature and molecular structure of the condensing agent. Our study only addresses an interaction that is uniform along the filament, such as the effect due to a poor solvent. Other systems, with more point-like organizing centers, have been shown to exhibit intricate multi-leaf or flower patterns Fang and Hoh (1998b); Schiessel et al. (2000).

Our observations suggest that the pathway for the collapse of extended chains into condensed structures via intermediate racquet states is a viable, even generic alternative to the perhaps more immediately guessed direct winding up upon the meeting of filament ends at an obtuse angle. Some of the simulations show this latter collapse pathway, but it is much less frequent. Furthermore, this cascade picture through which our calculations reinforce and at least partially explain the simulation results, seems robust. We find this cascade through intermediate states even for a much more naive treatment of the poor solvent interaction used in a first pass. The individual curves (e.g. in Fig. 15) are shifted but show a qualitatively similar picture. The generic cascade through metastable intermediates is so dominant to be retained regardless of the detailed realization of the interactions.

###### Acknowledgements.

The authors wish to thank David Williams for helpful discussions, including sharing aspects of related work Pereira and Williams (2000). This work was supported in part by the Whitaker Foundation and by NSF Grant Nos. DMR-9257544, INT-9605179. BS acknowledges support from the Minerva Foundation (Max Planck Society).


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# 1 Introduction

## 1 Introduction

Seven-dimensional manifolds of $`G_2`$ holonomy are of considerable interest in string theory and M-theory, since they are closely related  to the six-dimensional Calabi-Yau manifolds that have formed the basis of most attempts to extract phenomenologically realistic four-dimensional physics from string theory. Although the principal phenomenological focus would be on compact internal manifolds, implying a discrete spectrum of massive and massless four-dimensional fields, it is often useful to study non-compact manifolds, since these can form the “building blocks” that describe the regions of localised curvature near an orbifold limit of a smooth compact space.

If a non-compact $`G_2`$ metric has an asymptotically locally conical (ALC) geometry, meaning that at large distance it approaches a twisted product of a circle and a six-dimensional asymptotically conical (AC) metric, then this circle may be used in a Kaluza-Klein reduction that allows a reinterpretation of an M-theory solution as a type IIA string solution. If there is a non-trivial parameter in the $`G_2`$ metric that allows one to adjust the asymptotic radius of the circle, while holding the scale-size of the interior “core” fixed, then one can take a limit of vanishingly-small radius for the circle that therefore corresponds to weak coupling in the type IIA string picture. In this weak-coupling limit, known mathematically as the “Gromov-Hausdorff limit,” the remaining six-dimensional metric becomes exactly a Ricci-flat Kähler metric; i.e. a Calabi-Yau metric, with $`SU(3)`$ holonomy.

The non-compact Calabi-Yau metrics that have received the most attention are those associated with the singular conifold, and its smoothed-out versions. The conifold itself is the Ricci-flat metric on the cone over the homogeneous Einstein metric on $`T^{1,1}=(S^3\times S^3)/S^1`$, which becomes singular at the origin where the radius of the $`T^{1,1}`$ collapses to zero. It can be smoothed out in two different ways, with the apex of the cone either becoming a smooth 2-sphere or a smooth 3-sphere . The former case is called the resolved conifold and the latter is called the deformed conifold.

An ansatz for a class of cohomogeneity one $`G_2`$ metrics with $`S^3\times S^3`$ principal orbits was introduced . The ansatz has four metric functions, and a system of four first-order equations was derived in , by requiring that the metrics have $`G_2`$ holonomy. These equations admit solutions describing ALC metrics with a degenerate $`S^3`$ orbit (an $`S^3`$ bolt) at short distance. A specific solution was obtained in , and it was argued that this was but one member of a one-parameter family of ALC metrics. In , the general regular short-distance Taylor expansions for solutions with an $`S^3`$ bolt were obtained, which indeed contained one non-trivial adjustable parameter. By numerical integration of the first-order equations governing the $`G_2`$ holonomy, it was shown that within a certain range for this non-trivial parameter, the metrics are ALC and regular also at large distance. The adjustable parameter in this family of solutions, which were denoted by $`𝔹_7`$ in , characterises the asymptotic radius of the circle factor, while the radius of the $`S^3`$ bolt is held fixed. At the upper end of the parameter range the radius becomes infinite, and the $`G_2`$ metric becomes the original AC metric found in . At the lower end of the parameter range, the asymptotic radius of the circle goes to zero, and the metric approaches $`S^1`$ times the Ricci-flat Kähler metric on the deformed conifold. An important feature of the one-parameter family of $`𝔹_7`$ metrics is that the $`S^3`$ bolt is always “round” (with its Einstein metric), regardless of the value of the parameter.

A more general class of metric ansatz, again with cohomogeneity one and $`S^3\times S^3`$ principal orbits, was introduced in . There are nine functions in the metric ansatz, and the isometry group is $`SU(2)\times SU(2)`$ acting by left translations on the orbits. In order to be able to make a Kaluza-Klein relation to Calabi-Yau metrics, a specialisation of this to a six-function ansatz was made recently in . The restriction from nine to six functions, the metric ansatz appearing in (1) below, is chosen so as to give an additional right-acting diagonal $`U(1)`$ isometry. This $`U(1)`$ isometry plays an important role in the subsequent Kaluza-Klein reduction. By then writing down a natural choice of associative 3-form, and imposing closure and co-closure (the necessary and sufficient conditions for $`G_2`$ holonomy), a new system of first-order equations for $`G_2`$ holonomy was obtained in .111An apparently equivalent system, but with a second-order equation, has since appeared in . This system comprised four independent first-order equations, together with two algebraic expressions for the remaining two metric functions. (The previous system of first-order equations found in  can also be embedded within the more general class considered in , as an inequivalent set of four independent first-order equations with two algebraic expressions for the remaining two metric functions.) The new system of four first-order equations obtained in  was shown to admit short-distance Taylor expansions describing regular metrics with an $`S^3`$ bolt. This time, however, there is a non-trivial adjustable parameter that characterises the degree of homogeneous “squashing” of the $`S^3`$ bolt. It was then shown in , by using numerical integration methods, that for a suitable range of the parameter one gets ALC metrics, denoted by $`𝔻_7`$, that are regular also at large distance. The upper end of the parameter range, as the radius of the stabilising circle goes to infinity, corresponds again to the case of the AC metric found in . At the lower end of the parameter range, i.e. in the Gromov-Hausdorff limit, the $`S^3`$ bolt becomes infinitely squashed to $`S^2`$, and one obtains $`S^1`$ times the resolved conifold .

With these two examples, the $`𝔹_7`$ and the $`𝔻_7`$ metrics, one has the ability to obtain both the deformed conifold and the resolved conifold as weak-coupling limits of families of seven-dimensional $`G_2`$ metrics. In fact since both $`𝔹_7`$ and $`𝔻_7`$ have a coincident AC limit at the upper ends of their parameter ranges, one could say that deformed and the resolved conifold solutions in weakly-coupled string theory are related via a strong-coupling regime and the eleven-dimensional M-theory .

The two systems of four first-order equations that give rise to the $`𝔹_7`$ and $`𝔻_7`$ families of $`G_2`$ metrics both, of course, imply that the conditions of Ricci-flatness are satisfied. Thus the $`𝔹_7`$ and $`𝔻_7`$ metrics come from a common six-function metric ansatz and they satisfy the same system of Ricci-flat equations, with certain specific (consistent) truncations implied by the pair of algebraic constraints that were imposed in the two cases. Thus the statement in  about the strong-coupling relation between the deformed and the resolved conifolds was at the level of solutions of the M-theory field equations. It could not be argued in  that there was a connecting path within the stronger criterion of $`G_2`$ holonomy, since the two systems of first-order equations for the two cases were ostensibly disconnected.

In order to be able to link the deformed and the resolved conifolds via a $`G_2`$ (and hence supersymmetric) path, we need to find a larger system of first-order equations, within the framework of the six-function metric ansatz, which not only ensures $`G_2`$ holonomy but also encompasses both of the previous four-equation first-order systems. The search for such an enlarged $`G_2`$ system forms the subject of this paper. We shall show that the most general system of equations determining $`G_2`$ holonomy, starting from our six-function metric ansatz, is a system comprising five independent first-order equations, together with one algebraic expression for the sixth metric function. Both of the previous systems of four first-order equations are then contained as (consistently truncated) special cases of our more general equations. Thus, in particular, we now have a supersymmetric path of $`G_2`$ metrics relating the deformed and the resolved conifolds.

An additional outcome from our new $`G_2`$ equations is that we can also fit some further six-dimensional Calabi-Yau metrics into the picture. Long ago, a general construction of Ricci-flat Kähler metrics on line bundles over Einstein-Kähler bases spaces was found . A particular example is the six-dimensional case of the line bundle over $`S^2\times S^2`$. This is a metric of cohomogeneity one, with principal orbits that are $`T^{1,1}/Z_2`$. In fact this particular metric was shown in  to arise as the Gromov-Hausdorff limit of another class of regular ALC $`G_2`$ metrics that were obtained there. They are solutions of the four-function system introduced in . In these metrics, denoted by $`_7`$, there is a bolt that is a squashed $`T^{1,1}`$, with a non-trivial parameter characterising the length of the $`U(1)`$ fibres relative to the Einstein $`S^2\times S^2`$ base. At the upper limit of the parameter range the metrics are AC, and asymptotically approach the AC $`G_2`$ metric of . At the lower end of the parameter range the length of the $`U(1)`$ fibres goes to zero, and one obtains $`S^1`$ times the metric  on the complex line bundle over the Einstein $`S^2\times S^2`$.

More general Ricci-flat Kähler metrics on the complex line bundle over $`S^2\times S^2`$ can also be obtained, in which the sizes of the two $`S^2`$ factors can be adjusted arbitrarily . Until now, it has not been possible to obtain these as a weak-coupling limit of any known $`G_2`$ metrics. It turns out that the more general system of $`G_2`$ metrics with five first-order equations that we obtain in this paper admit further regular ALC solutions, which we shall denote by $`\stackrel{~}{}_7`$, whose Gromov-Hausdorff limits are precisely the more general Ricci-flat Kähler metrics of . As in the $`_7`$ and $`𝔻_7`$ metrics that we studied previously, again here we find that the length of the circle associated with the $`U(1)`$ isometry in the $`\stackrel{~}{}_7`$ metrics is everywhere finite and non-zero. This allows a non-singular Kaluza-Klein reduction with a nowhere singular dilaton in the type IIA picture.

## 2 The general $`G_2`$ metrics with $`S^3\times S^3`$ principal orbits

### 2.1 The metric ansatz, and first-order equations

Our starting point is an ansatz for seven-dimensional metrics of cohomogeneity one, and $`S^3\times S^3`$ principal orbits, that was used in :

$$ds_7^2=dt^2+a^2[(\mathrm{\Sigma }_1+g\sigma _1)^2+(\mathrm{\Sigma }_2+g\sigma _2)^2]+b^2(\sigma _1^2+\sigma _2^2)+c^2(\mathrm{\Sigma }_3+g_3\sigma _3)^2+f^2\sigma _3^2,$$
(1)
In fact, it turns out that the subsequent equations for $`G_2`$ holonomy are greatly simplified by working with a different set of variables $`(\stackrel{~}{c},\stackrel{~}{f}\stackrel{~}{g}_3)`$, in terms of which (1) becomes

$$ds_7^2=dt^2+a^2((\mathrm{\Sigma }_1+g\sigma _1)^2+(\mathrm{\Sigma }_2+g\sigma _2)^2)+b^2(\sigma _1^2+\sigma _2^2)+\stackrel{~}{c}^2(\mathrm{\Sigma }_3\sigma _3)^2+\stackrel{~}{f}^2(\mathrm{\Sigma }_3+\stackrel{~}{g}_3\sigma _3)^2,$$
(2)
where $`a`$, $`b`$, $`\stackrel{~}{c}`$, $`\stackrel{~}{f}`$, $`g`$ and $`\stackrel{~}{g}_3`$ are functions only of the radial variable $`t`$, and $`\sigma _i`$ and $`\mathrm{\Sigma }_i`$ are left-invariant 1-forms of $`SU(2)\times SU(2)`$. They can be expressed in terms of Euler angles as

$`\sigma _1+\mathrm{i}\sigma _2=e^{\mathrm{i}\psi }(d\theta +\mathrm{i}\mathrm{sin}\theta d\varphi ),\sigma _3=d\psi +\mathrm{cos}\theta d\varphi ,`$
$`\mathrm{\Sigma }_1+\mathrm{i}\mathrm{\Sigma }_2=e^{\mathrm{i}\stackrel{~}{\psi }}(d\stackrel{~}{\theta }+\mathrm{i}\mathrm{sin}\stackrel{~}{\theta }d\stackrel{~}{\varphi }),\mathrm{\Sigma }_3=d\stackrel{~}{\psi }+\mathrm{cos}\stackrel{~}{\theta }d\stackrel{~}{\varphi }.`$ (3)
The metric is a specialisation of a nine-function ansatz introduced in , in which all three directions $`\sigma _i`$ and $`\mathrm{\Sigma }_i`$ were given distinct metric functions. The nine-function ansatz has the left-acting $`SU(2)\times SU(2)`$ group as isometries. As discussed in , by setting the $`i=1`$ and $`i=2`$ directions equal as in (2), we gain an additional diagonal $`U(1)`$ of right-acting isometries, generated by the Killing vector

$$K=\frac{}{\psi }+\frac{}{\stackrel{~}{\psi }}.$$
(4)
In , we obtained first-order equations for $`G_2`$ holonomy, by writing down a specific ansatz for an associative 3-form. Here, we shall follow a slightly different strategy, and instead demand that there exist a covariantly-constant (i.e. parallel) spinor $`\eta `$. Having a covariantly-constant spinor is equivalent to having a closed and co-closed associative 3-form; they both imply $`G_2`$ holonomy. However, our result that we shall get from using the requirement of a covariantly-constant spinor is more general than the result we obtained in , since the associative 3-form in  was not the most general that is allowed by the isometries of the metric, whilst we make no analogous restrictive assumption for the covariantly-constant spinor. In consequence we shall obtain the most general possible set of first-order equations giving $`G_2`$ holonomy for the metric ansatz (2).

After imposing the requirement on (2) that there exist a covariant-constant spinor $`\eta `$, $`D\eta d\eta +\frac{1}{4}\omega _{ab}\mathrm{\Gamma }^{ab}\eta =0`$, we obtain an algebraic expression for $`\stackrel{~}{g}_3`$,

$$\stackrel{~}{g}_3=\frac{a^3\stackrel{~}{c}g+(b\stackrel{~}{f}a\stackrel{~}{c}g)W^2}{a^2b\stackrel{~}{f}},$$
(5)
together with first-order equations for the five remaining metric functions,

$`a^{}`$ $`=`$ $`{\displaystyle \frac{a^4g^2\stackrel{~}{c}^2W^2}{2ab\stackrel{~}{c}W}},`$
$`b^{}`$ $`=`$ $`{\displaystyle \frac{a^5g^4[a\stackrel{~}{c}^2+2b\stackrel{~}{c}\stackrel{~}{f}g+a(a^2\stackrel{~}{c}^2)g^2]W^2}{2ab^2\stackrel{~}{c}W}},`$
$`\stackrel{~}{c}^{}`$ $`=`$ $`{\displaystyle \frac{a^2\stackrel{~}{c}^2+(\stackrel{~}{c}^22a^2)W^2}{2a^2bW}},`$ (6)
$`\stackrel{~}{f}^{}`$ $`=`$ $`{\displaystyle \frac{a^2\stackrel{~}{c}g(a\stackrel{~}{f}g2b\stackrel{~}{c})g[a\stackrel{~}{c}\stackrel{~}{f}g2b(\stackrel{~}{c}^2+\stackrel{~}{f}^2)]W^2}{2ab^3W}},`$
$`g^{}`$ $`=`$ $`{\displaystyle \frac{a^3bg+\stackrel{~}{c}\stackrel{~}{f}W^2}{a^3\stackrel{~}{c}W}},`$
where

$$W\sqrt{b^2+a^2g^2},$$
(7)
and a prime denotes a derivative with respect to $`t`$. One can straightforwardly verify, using the results for the Ricci tensor obtained in , that the metric (2) is Ricci-flat if (5) and (6) are satisfied.

### 2.2 Parallel spinor and calibrating 3-form

It is quite easy to give an explicit expression for the covariantly-constant spinor that we found in the analysis in section 2.1. We take the vielbein for the metric (2) to be

$`e^0=dt,e^1=a(\mathrm{\Sigma }_1+g\sigma _1),e^2=a(\mathrm{\Sigma }_2+g\sigma _2),e^3=\stackrel{~}{c}(\mathrm{\Sigma }_3\sigma _3),`$
$`e^4=b\sigma _1,e^5=b\sigma _2,e^6=\stackrel{~}{f}(\mathrm{\Sigma }_3+\stackrel{~}{g}_3\sigma _3).`$ (8)
Using the natural choice of spinor frame, we then find that the covariantly-constant spinor $`\eta `$ is given by

$$\eta =W^{{\scriptscriptstyle \frac{1}{2}}}\left(\sqrt{b+\mathrm{i}ag}ϵ_1+\sqrt{b\mathrm{i}ag}ϵ_2\right),$$
(9)
where $`ϵ_1`$ and $`ϵ_2`$ are spinors with constant components, defined uniquely up to overall scale by

$$\mathrm{\Gamma }_{14}ϵ_1=\mathrm{\Gamma }_{25}ϵ_1=\mathrm{\Gamma }_{36}ϵ_1=\mathrm{i}ϵ_1,ϵ_2=\mathrm{\Gamma }_{123}ϵ_1.$$
(10)
If we normalise $`ϵ_1`$, and hence $`ϵ_2`$, to unit length, $`ϵ_1^{}ϵ_1=ϵ_2^{}ϵ_2=1`$, then we shall also have $`\eta ^{}\eta =1`$.

From $`\eta `$, we can construct the closed and co-closed associative 3-form $`\mathrm{\Phi }`$, whose tangent-space components are given by $`\mathrm{\Phi }_{abc}=\mathrm{i}\eta ^{}\mathrm{\Gamma }_{abc}\eta `$. This turns out to be

$`\mathrm{\Phi }`$ $`=`$ $`e^0(e^1e^4+e^2e^5+e^3e^6)+(e^1e^2e^4e^5)(\alpha e^3+\beta e^6)`$ (11)
$`+(e^1e^5e^2e^4)(\beta e^3\alpha e^6),`$
where

$$\alpha \frac{ag}{\sqrt{b^2+a^2g^2}},\beta \frac{b}{\sqrt{b^2+a^2g^2}}.$$
(12)
Note that $`\alpha ^2+\beta ^2=1`$, and so the explicitly-appearing radial dependence in (11) is an $`SO(2)`$ rotation in the $`(e^3,e^6)`$ plane. One can easily verify that $`\mathrm{\Phi }`$ given in (11) is indeed a closed and co-closed associative 3-form.

### 2.3 Two constants of the motion

Note that two combinations of the five first-order equations can be integrated. Specifically, if we define

$$p(a\stackrel{~}{c}g+b\stackrel{~}{f}\stackrel{~}{g}_3)W,q\frac{a^2(a\stackrel{~}{c}g+b\stackrel{~}{f})}{W},$$
(13)
where $`\stackrel{~}{g}_3`$ is given by (5) and $`W`$ is given by (7), then we shall have $`dp/dt=0`$ and $`dq/dt=0`$. This can be seen by substituting the first-order equations into these expressions, but a simpler way to see the result is by noting that $`p`$ and $`q`$ are nothing but the coefficients of the volume forms of the two 3-spheres in the expression (11) for the associative 3-form $`\mathrm{\Phi }`$;

$$\mathrm{\Phi }=p\sigma _1\sigma _2\sigma _3+q\mathrm{\Sigma }_1\mathrm{\Sigma }_2\mathrm{\Sigma }_3+\mathrm{}.$$
(14)
It is now evident, as observed in , that the closure condition $`d\mathrm{\Phi }=0`$ implies that $`p`$ and $`q`$ must be constants. If it happens that $`p=q`$, then the metric has a $`Z_2`$ symmetry under which the two $`S^3`$ factors in the $`S^3\times S^3`$ principal orbits are interchanged . When $`pq`$, the metric is not $`Z_2`$ symmetric.

The two expressions (13) could be used in order to reduce the system of five first-order equations to a system with three first-order equations and the two constants $`p`$ and $`q`$. (A formulation apparently equivalent to this, starting from a $`G_2`$-invariant ansatz for $`\mathrm{\Phi }`$ involving $`p`$ and $`q`$ as given constants, and reducing to a second-order differential equation, was obtained in . We understand that $`G_2`$ metrics with constants equivalent to $`p`$ and $`q`$ have also been considered by S. Gukov, K. Saraikin and A. Volovich .)

It is very important, however, that in our complete system of five first-order equations the quantities $`p`$ and $`q`$ arise as constants of integration, rather than being fixed, given constants in an ansatz with fewer independent metric functions. In particular, it means that solutions with different values of $`p`$ and $`q`$ can all be viewed as solutions of the same system of five first-order equations that imply $`G_2`$ holonomy.

### 2.4 An alternative form for the metric

For some purposes, it is useful to make a further reorganisation of the metric on the orbit space, replacing (2) by the more symmetrical ansatz

$`ds_7^2`$ $`=`$ $`dt^2+\stackrel{~}{a}^2[(\mathrm{\Sigma }_1+\stackrel{~}{g}\sigma _1)^2+(\mathrm{\Sigma }_2+\stackrel{~}{g}\sigma _2)^2]+\stackrel{~}{b}^2[(\mathrm{\Sigma }_1\stackrel{~}{g}\sigma _1)^2+(\mathrm{\Sigma }_2\stackrel{~}{g}\sigma _2)^2]`$ (15)
$`+\stackrel{~}{c}^2(\mathrm{\Sigma }_3\sigma _3)^2+\stackrel{~}{f}^2(\mathrm{\Sigma }_3+\stackrel{~}{g}_3\sigma _3)^2.`$
After doing this, we find that the algebraic relation (5) becomes

$$\stackrel{~}{g}_3=\stackrel{~}{g}^2\frac{\stackrel{~}{c}(\stackrel{~}{a}^2\stackrel{~}{b}^2)(1\stackrel{~}{g}^2)}{2\stackrel{~}{a}\stackrel{~}{b}\stackrel{~}{f}},$$
(16)
while the first-order equations (6) for the five remaining metric functions become

$`\stackrel{~}{a}^{}`$ $`=`$ $`{\displaystyle \frac{\stackrel{~}{c}^2(\stackrel{~}{a}^2\stackrel{~}{b}^2)+[4\stackrel{~}{a}^2(\stackrel{~}{a}^2\stackrel{~}{b}^2)\stackrel{~}{c}^2(5\stackrel{~}{a}^2\stackrel{~}{b}^2)4\stackrel{~}{a}\stackrel{~}{b}\stackrel{~}{c}\stackrel{~}{f}]\stackrel{~}{g}^2}{16\stackrel{~}{a}^2\stackrel{~}{b}\stackrel{~}{c}\stackrel{~}{g}^2}},`$
$`\stackrel{~}{b}^{}`$ $`=`$ $`{\displaystyle \frac{\stackrel{~}{c}^2(\stackrel{~}{a}^2\stackrel{~}{b}^2)+[4\stackrel{~}{b}^2(\stackrel{~}{a}^2\stackrel{~}{b}^2)+\stackrel{~}{c}^2(5\stackrel{~}{b}^2\stackrel{~}{a}^2)4\stackrel{~}{a}\stackrel{~}{b}\stackrel{~}{c}\stackrel{~}{f}]\stackrel{~}{g}^2}{16\stackrel{~}{a}\stackrel{~}{b}^2\stackrel{~}{c}\stackrel{~}{g}^2}},`$
$`\stackrel{~}{c}^{}`$ $`=`$ $`{\displaystyle \frac{\stackrel{~}{c}^2+(\stackrel{~}{c}^22\stackrel{~}{a}^22\stackrel{~}{b}^2)\stackrel{~}{g}^2}{4\stackrel{~}{a}\stackrel{~}{b}\stackrel{~}{g}^2}},`$ (17)
$`\stackrel{~}{f}^{}`$ $`=`$ $`{\displaystyle \frac{(\stackrel{~}{a}^2\stackrel{~}{b}^2)[4\stackrel{~}{a}\stackrel{~}{b}\stackrel{~}{f}^2\stackrel{~}{g}^2\stackrel{~}{c}(4\stackrel{~}{a}\stackrel{~}{b}\stackrel{~}{c}+\stackrel{~}{a}^2\stackrel{~}{f}\stackrel{~}{b}^2\stackrel{~}{f})(1\stackrel{~}{g}^2)]}{16\stackrel{~}{a}^3\stackrel{~}{b}^3\stackrel{~}{g}^2}},`$
$`\stackrel{~}{g}^{}`$ $`=`$ $`{\displaystyle \frac{\stackrel{~}{c}(1\stackrel{~}{g}^2)}{4\stackrel{~}{a}\stackrel{~}{b}\stackrel{~}{g}}}.`$
Note that unlike (6), the equations in terms of these variables no longer involve any square roots. The conserved quantities $`p`$ and $`q`$ defined in (14) are given in terms of the entirely tilded variables by

$$p=[(\stackrel{~}{a}^2\stackrel{~}{b}^2)\stackrel{~}{c}2\stackrel{~}{a}\stackrel{~}{b}\stackrel{~}{f}\stackrel{~}{g}_3]\stackrel{~}{g}^2,q=(\stackrel{~}{a}^2\stackrel{~}{b}^2)\stackrel{~}{c}+2\stackrel{~}{a}\stackrel{~}{b}\stackrel{~}{f}.$$
(18)
In the parameterisation of (15), we find that, with respect to the vielbein basis

$`\stackrel{~}{e}^0=dt,\stackrel{~}{e}^1=\stackrel{~}{a}(\mathrm{\Sigma }_1+\stackrel{~}{g}\sigma _1),\stackrel{~}{e}^2=\stackrel{~}{a}(\mathrm{\Sigma }_2+\stackrel{~}{g}\sigma _2),\stackrel{~}{e}^3=\stackrel{~}{c}(\mathrm{\Sigma }_3\sigma _3),`$
$`\stackrel{~}{e}^4=\stackrel{~}{b}(\mathrm{\Sigma }_1\stackrel{~}{g}\sigma _1),\stackrel{~}{e}^5=\stackrel{~}{b}(\mathrm{\Sigma }_2\stackrel{~}{g}\sigma _2),\stackrel{~}{e}^6=\stackrel{~}{f}(\mathrm{\Sigma }_3+\stackrel{~}{g}_3\sigma _3),`$ (19)
(which we denote by $`\stackrel{~}{e}^a`$ to distinguish it from the basis $`e^a`$ in (8)), and the natural choice of spin frame, the covariantly-constant spinor has purely constant components;

$$\eta =\frac{ϵ_1+\mathrm{i}ϵ_2}{\sqrt{2}},$$
(20)
where $`ϵ_1`$ and $`ϵ_2`$ are the two constant-component spinors defined in (10). The calibrating 3-form is now given simply by

$`\mathrm{\Phi }`$ $`=`$ $`\stackrel{~}{e}^0(\stackrel{~}{e}^1\stackrel{~}{e}^4+\stackrel{~}{e}^2\stackrel{~}{e}^5+\stackrel{~}{e}^3\stackrel{~}{e}^6)(\stackrel{~}{e}^1\stackrel{~}{e}^2\stackrel{~}{e}^4\stackrel{~}{e}^5)\stackrel{~}{e}^3`$ (21)
$`+(\stackrel{~}{e}^1\stackrel{~}{e}^5\stackrel{~}{e}^2\stackrel{~}{e}^4)\stackrel{~}{e}^6,`$
Of course the first-order equations (17) are implied by $`d\mathrm{\Phi }=0`$ and $`d\mathrm{\Phi }=0`$. It is interesting that in the metric parameterisation (15) with the vielbein (19), $`\mathrm{\Phi }`$ takes a “canonical” form with constant tangent-space components.

## 3 Deformed and resolved conifolds as weak-coupling limits

The system of five first-order equations that we have obtained here encompasses both the four-function first-order system first found in , and also the inequivalent system of four first-order equations plus two constraints that we obtained in . To see the reduction of (6) and (5) to give this latter case, it is merely necessary to impose the following further consistent algebraic constraint

$$g=\frac{b\stackrel{~}{f}}{a\stackrel{~}{c}},$$
(22)
The metric functions then satisfy a reduced system of first-order equations, which is most conveniently expressed in terms of the untilded variables in the form (1) for the metric ansatz:

$`\dot{a}`$ $`=`$ $`{\displaystyle \frac{c}{2a}}+{\displaystyle \frac{a^5f^2}{8b^4c^3}},\dot{b}={\displaystyle \frac{c}{2b}}{\displaystyle \frac{a^2(a^23c^2)f^2}{8b^3c^3}},`$
$`\dot{c}`$ $`=`$ $`1+{\displaystyle \frac{c^2}{2a^2}}+{\displaystyle \frac{c^2}{2b^2}}{\displaystyle \frac{3a^2f^2}{8b^4}},\dot{f}={\displaystyle \frac{a^4f^3}{4b^4c^3}}.`$ (23)
These are the first-order equations that were obtained in . The conserved quantities $`p`$ and $`q`$ in (13) are given by $`p=f(a^4f^2+4b^4c^24a^2b^2c^2)/(4b^2c^2)`$ and $`q=0`$. The first-order equations for the resolved conifold emerge from (23) as the Gromov-Hausdorff limit, by setting $`f0`$.

To see how the first-order equations (6) and (5) can instead be reduced to give the four-function system in , one has to impose a different additional algebraic constraint. This can be read off by comparing the six-function metric ansatz (2) with the four-function ansatz of , which is

$$ds_7^2=dt^2+a_1^2[(\mathrm{\Sigma }_1\sigma _1)^2+(\mathrm{\Sigma }_2\sigma _2)^2]+a_3^2(\mathrm{\Sigma }_3\sigma _3)^2+b_1^2[(\mathrm{\Sigma }_1+\sigma _1)^2+(\mathrm{\Sigma }_2+\sigma _2)^2]+b_3^2(\mathrm{\Sigma }_3+\sigma _3)^2.$$
(24)
Thus one has

$$a_1^2=\frac{1}{2}a^2(1g),b_1^2=\frac{1}{2}a^2(1+g),a_3=\stackrel{~}{c},b_3=\stackrel{~}{f},\stackrel{~}{g}_3=1.$$
(25)
The first-order system (6) then consistently reduces to that of , which is mostly simply expressed after changing to the variables $`(a_1,b_1,a_3,b_3)`$:

$`\dot{a}_1`$ $`=`$ $`{\displaystyle \frac{a_1^2}{4a_3b_1}}+{\displaystyle \frac{a_3}{4b_1}}+{\displaystyle \frac{b_1}{4a_3}}+{\displaystyle \frac{b_3}{4a_1}},\dot{a}_3={\displaystyle \frac{a_3^2}{2a_1b_1}}+{\displaystyle \frac{a_1}{2b_1}}+{\displaystyle \frac{b_1}{2a_1}},`$
$`\dot{b}_1`$ $`=`$ $`{\displaystyle \frac{b_1^2}{4a_1a_3}}+{\displaystyle \frac{a_1}{4a_3}}+{\displaystyle \frac{a_3}{4a_1}}{\displaystyle \frac{b_3}{4b_1}},\dot{b}_3={\displaystyle \frac{b_3^2}{4a_1^2}}+{\displaystyle \frac{b_3^2}{4b_1^2}}.`$ (26)
The conserved quantities $`p`$ and $`q`$ defined in (13) are given by $`p=q=a_3(b_1^2a_1^2)+2a_1b_1b_3`$. By taking the limit $`b_30`$ in (26), the equations reduce to those that describe the deformed conifold in $`D=6`$.

Note that the more symmetrical version of the metric (15) is especially suited to taking the Gromov-Hausdorff limit to the deformed conifold. By comparing (15) and (24), we see that the constraint that reduces (15) to (24) is now simply $`\stackrel{~}{g}=1`$.

The first-order system (26) gives rise to the $`𝔹_7`$ solutions, whose Gromov-Hausdorff limit is $`S^1`$ times the deformed conifold, and to the $`_7`$ solutions, whose Gromov-Hausdorff limit is $`S^1`$ times the Kähler metric on the complex line bundle over $`S^2\times S^2`$ obtained in . These both have $`p=q`$, with $`p=a_0^3`$ for $`𝔹_7`$, where $`a_0`$ is the radius of the $`S^3`$ bolt, and $`p=a_0^2c_0`$ for $`_7`$, where $`a_0`$ and $`c_0`$ are the radii of $`S^2`$ in the $`S^2\times S^2`$ base and the $`U(1)`$ fibre of the $`T^{1,1}`$ bolt. By contrast, the first-order system obtained in  gives rise to the $`𝔻_7`$ solutions, with $`q=0`$ and $`p`$ proportional to the volume of the squashed $`S^3`$ bolt. The Gromov-Hausdorff limit of the $`𝔻_7`$ metrics is the resolved conifold.

## 4 New $`G_2`$ metrics $`\stackrel{~}{}_7`$ with $`T^{1,1}`$ bolt

We find that as well as yielding all the above $`𝔹_7`$, $`_7`$ and $`𝔻_7`$ solutions, the full system with five first-order equations that we have obtained in this paper gives rise to another new class of complete non-singular $`G_2`$ metrics, which we shall denote by $`\stackrel{~}{}_7`$, with two non-trivial parameters. At an upper boundary of the parameter range the metrics are AC, whilst away from this boundary they are ALC. At a lower boundary of the parameter range the Gromov-Hausdorff limit is reached, where the $`\stackrel{~}{}_7`$ metrics approach $`S^1`$ times the Ricci-flat Kähler 6-metrics obtained in . These 6-metrics, which we shall denote by $`\stackrel{~}{𝕂}_6`$, have the topology of a complex line bundle over $`S^2\times S^2`$, and they are generalisations of the example found in . Specifically, the radii of the two 2-spheres in the $`S^2\times S^2`$ bolt in the metrics of  can be chosen arbitrarily, with the metric in , which we shall denote by $`𝕂_6`$, being the special case where the two radii are equal. Thus the $`\stackrel{~}{}_7`$ metrics with the radii of the two $`S^2`$ factors chosen to be equal are precisely the $`_7`$ metrics found in .

To obtain these new solutions $`\stackrel{~}{}_7`$, we begin by constructing regular short-distance expansions in the form of Taylor series. Substituting into (6) and (5), we find that the metric functions at short distance take the form

$`a`$ $`=`$ $`a_0+{\displaystyle \frac{(4a_0^2\stackrel{~}{f}_0^2)t^2}{16a_0^3}}+\mathrm{},`$
$`b`$ $`=`$ $`b_0+{\displaystyle \frac{(4a_0^43b_0^2\stackrel{~}{f}_0^2)t^2}{16b_0a_0^4}}+\mathrm{},`$
$`c`$ $`=`$ $`t+{\displaystyle \frac{(4a_0^2b_0^2+4a_0^4b_0^2\stackrel{~}{f}_0^2)t^2}{24a_0^4}}+\mathrm{},`$
$`\stackrel{~}{f}`$ $`=`$ $`\stackrel{~}{f}_0+{\displaystyle \frac{\stackrel{~}{f}_0^3t^2}{4a_0^4}}+\mathrm{},`$
$`g`$ $`=`$ $`{\displaystyle \frac{b_0\stackrel{~}{f}_0t}{2a_0^3}}+{\displaystyle \frac{\stackrel{~}{f}_0(4a_0^420a_0^2b_0^2+11b_0^2\stackrel{~}{f}_0^2)t^3}{96a_0^7b_0}}+\mathrm{},`$
$`\stackrel{~}{g}_3`$ $`=`$ $`{\displaystyle \frac{b_0^2}{a_0^2}}+{\displaystyle \frac{(a_0^4b_0^4)t^4}{8a_0^6b_0^2}}+\mathrm{},`$ (27)
where $`a_0`$, $`b_0`$ and $`\stackrel{~}{f}_0`$ are free parameters. One of the three parameters here can be viewed as being trivial, since it is just associated with the overall scale of the solution. Two out of the three, for example $`\stackrel{~}{f}_0/a_0`$ and $`\stackrel{~}{f}_0/b_0`$, constitute non-trivial parameters in the solutions. They characterise the homogeneous squashings of the $`T^{1,1}`$ bolt at $`t=0`$.

By using the Taylor expansions to set initial data just outside the bolt, and then integrating the first-order equations numerically, we find that the solutions are regular also at large distance, provided that the parameters $`a_0`$, $`b_0`$ and $`\stackrel{~}{f}_0`$ lie in appropriate ranges. There is a two-dimensional non-trivial parameter space of regular solutions $`\stackrel{~}{}_7`$. For generic points in this modulus space, the metric is ALC, with a $`T^{1,1}`$ bolt whose squashing is characterised by $`a_0`$, $`b_0`$ and $`c_0`$. At large distance, the metric approaches a twisted product of $`S^1`$ and an AC six-metric, namely the Ricci-flat Kähler metric on the $`^2`$ bundle over $`S^2\times S^2`$ with, generically, unequal $`S^2`$ radii. There is a boundary of the modulus space corresponding to the situation where the radius of this circle goes to infinity, and the seven-metric becomes AC. As in the special case $`_7`$ when $`a_0=b_0`$ , the magnitude of the Killing vector $`K`$ given in (4) is everywhere finite and non-zero in the ALC $`\stackrel{~}{}_7`$ metrics. It is given by $`|K|^2=\stackrel{~}{f}^2(1+\stackrel{~}{g}_3)^2`$, and this runs from a minimum value at $`t=0`$, where from (27) we have $`|K|_{t=0}=\stackrel{~}{f}_0(1+b_0^2/a_0^2)=\stackrel{~}{f}_0(1+\sqrt{p/q})`$, to a final value $`|K|_{t=\mathrm{}}=2\stackrel{~}{f}_{\mathrm{}}`$ (since $`\stackrel{~}{g}_3`$ goes to 1 at infinity), which stabilises at infinity. In the Gromov-Hausdorff limit the $`\stackrel{~}{}_7`$ metrics become $`S^1`$ times the Ricci-flat Kähler metrics found in .

It is straightforward to see, by substituting the Taylor expansions (27) into the definitions of the first integrals $`p`$ and $`q`$ given in (13), that we have

$$p=\frac{b_0^4\stackrel{~}{f}_0}{a_0^2},q=a_0^2\stackrel{~}{f}_0.$$
(28)
Thus the conserved quantities $`p`$ and $`q`$ characterise the relative sizes of the two $`S^2`$ factors in the $`S^2\times S^2`$ base space of the $`T^{1,1}`$ bolt. Note, in particular, that if we set the two radii equal, $`a_0=b_0`$, then we shall have $`p=q=a_0^2\stackrel{~}{f}_0`$. This special case, which corresponds to the $`_7`$ metrics found in , has the $`Z_2`$ symmetry $`p=q`$ under the interchange of the two $`S^3`$ factors in the $`S^3\times S^3`$ principal orbits. The $`\stackrel{~}{}_7`$ metrics that we have found here have $`pq`$, and hence they are not $`Z_2`$ symmetric. Note that it is because of the geometry of the $`\stackrel{~}{}_7`$ manifolds, with the $`T^{1,1}`$ bolt as opposed to the $`S^3`$ bolt of the $`𝔹_7`$ and $`𝔻_7`$ manifolds, that we can obtain smooth $`G_2`$ metrics with $`p`$ and $`q`$ both non-zero and $`pq`$. In fact this is the only possible geometry for smooth metrics with such $`p`$ and $`q`$ values.

## 5 Discussion

The $`G_2`$ metrics can be used in order to construct supersymmetric Ricci-flat solutions of M-theory, by simply writing $`d\widehat{s}_{11}^2=dx^\mu dx_\mu +ds_7^2`$. There is a $`U(1)`$ isometry, and so we can reduce this solution to $`D=10`$, using the standard Kaluza-Klein formula

$$d\widehat{s}_{11}^2=e^{\frac{1}{6}\phi }ds_{10}^2+e^{\frac{4}{3}\phi }(dz+A)^2.$$
(29)
Since the $`U(1)`$ Killing vector is given by (4), we shall have $`z=\frac{1}{2}(\psi +\stackrel{~}{\psi })`$ as the fibre coordinate, together with $`y=\frac{1}{2}(\psi \stackrel{~}{\psi })`$ as a coordinate in $`ds_{10}^2`$. The $`G_2`$ metric (2), or (15), which has the form $`ds_7^2=ds_6^2+\stackrel{~}{f}^2(\mathrm{\Sigma }_3+\stackrel{~}{g}_3\sigma _3)^2`$, can now be written as

$$ds_7^2=ds_6^2+\stackrel{~}{f}^2(1+\stackrel{~}{g}_3)^2(dz+A)^2,$$
(30)
where the Kaluza-Klein vector is given by

$$A=\frac{1}{1+\stackrel{~}{g}_3}\left[\stackrel{~}{g}_3(dy+\mathrm{cos}\theta d\varphi )(dy\mathrm{cos}\stackrel{~}{\theta }d\stackrel{~}{\varphi })\right].$$
(31)
The $`D=10`$ configuration therefore carries non-trivial Ramond-Ramond 2-form flux. The functions $`\stackrel{~}{f}`$ and $`(1+\stackrel{~}{g}_3)`$ are everywhere finite and non-vanishing in the $`_7`$  and $`𝔻_7`$  solutions, and also in the $`\stackrel{~}{}_7`$ solutions that we have found in this paper. This implies that in the reduction (29) to the type IIA theory, the string coupling $`g_{\mathrm{string}}=e^\phi =\stackrel{~}{f}^{3/2}(1+\stackrel{~}{g}_3)^{3/2}`$ is everywhere finite and non-zero. This may provide a good supergravity dual for $`𝒩=1`$ field theory in four dimensions.

It is useful to summarise the results for known classes of $`G_2`$ metrics with $`S^3\times S^3`$ principal orbits in a Table.

$`G_2`$ Metric Gromov-Hausdorff Limit Bolt $`(p,q)`$    $`𝔹_7`$ Deformed conifold $`S_1^3`$ $`p=q`$  $`_7`$ $`𝕂_6`$ $`T_\lambda ^{1,1}`$ $`p=q`$  $`\stackrel{~}{}_7`$ $`\stackrel{~}{𝕂}_6`$ $`T_{\lambda ,\mu }^{1,1}`$ $`pq`$  $`𝔻_7`$ Resolved conifold $`S_\lambda ^3`$ $`q=0`$  AC7  $`S_1^3`$ $`(p,q)=(p,0),(p,p),(0,q)`$

Table 1: The $`G_2`$ metrics with $`S^3\times S^3`$ principal orbits

The space denoted by AC7 is the original AC $`G_2`$ metric found in . The spaces denoted by $`𝕂_6`$ and $`\stackrel{~}{𝕂}_6`$ are the Ricci-flat Kähler metrics on the complex line bundle over the Einstein $`S^2\times S^2`$ base , and its generalisation found in , respectively. The subscripts $`\lambda `$ and $`\mu `$ on the spaces $`S_\lambda ^3`$, $`T_\lambda ^{1,1}`$ and $`T_{\lambda ,\mu }^{1,1}`$ denote the adjustable parameters that characterise the homogeneous squashings of the bolt. There are three possible choices for the relation between $`p`$ and $`q`$ in the original AC metric AC7, since there is a triality symmetry in this case .

The most general solution of our system of five first-order equations for $`G_2`$ holonomy would have five modulus parameters, corresponding to the constants of integration of the equations. Two of these are trivial, corresponding to the freedom to redefine the radial coordinate by the addition and multiplication by constants. (The latter changes the overall scale of the metric.) Three non-trivial parameters remain, but this solution would in general be singular. All the regular solutions, listed in Table 1, arise in special regions of the modulus space. The original AC7 metric of  has no non-trivial parameter; the $`𝔹_7`$ and $`𝔻_7`$ metrics have one non-trivial parameter; and the new $`\stackrel{~}{}_7`$ metrics have two non-trivial parameters ($`_7`$ is a special case of these with one non-trivial parameter). Thus all of the metrics in Table 1, and their weak-coupling limits, are unified within the general $`G_2`$ metrics described by the five first-order equations, provided one includes the singular metrics that interconnect them.

## Acknowledgements

G.W.G., H.L. and C.N.P. are grateful to UPenn for support and hospitality during the course of this work.