Minimal energy packings and collapse of sticky tangent hard-sphere polymers

We enumerate all minimal energy packings (MEPs) for small single linear and ring polymers composed of spherical monomers with contact attractions and hard-core repulsions, and compare them to corresponding results for monomer packings. We define and identify ``dividing surfaces" in polymer packings, which reduce the number of arrangements that satisfy hard-sphere and covalent bond constraints. Compared to monomer MEPs, polymer MEPs favor intermediate structural symmetry over high and low symmetries. We also examine the packing-preparation dependence for longer single chains using molecular dynamics simulations. For slow temperature quenches, chains form crystallites with close-packed cores. As quench rate increases, the core size decreases and the exterior becomes more disordered. By examining the contact number, we connect suppression of crystallization to the onset of isostaticity in disordered packings. These studies represent a significant step forward in our ability to predict how the structural and mechanical properties of compact polymers depend on collapse dynamics.Comment: Supplementary material is integrated in this versio

Random close packing revisited: How many ways can we pack frictionless disks?

We create collectively jammed (CJ) packings of 50-50 bidisperse mixtures of smooth disks in 2d using an algorithm in which we successively compress or expand soft particles and minimize the total energy at each step until the particles are just at contact. We focus on small systems in 2d and thus are able to find nearly all of the collectively jammed states at each system size. We decompose the probability $P(\phi)$ for obtaining a collectively jammed state at a particular packing fraction $\phi$ into two composite functions: 1) the density of CJ packing fractions $\rho(\phi)$, which only depends on geometry and 2) the frequency distribution $\beta(\phi)$, which depends on the particular algorithm used to create them. We find that the function $\rho(\phi)$ is sharply peaked and that $\beta(\phi)$ depends exponentially on $\phi$. We predict that in the infinite system-size limit the behavior of $P(\phi)$ in these systems is controlled by the density of CJ packing fractions--not the frequency distribution. These results suggest that the location of the peak in $P(\phi)$ when $N \to \infty$ can be used as a protocol-independent definition of random close packing.Comment: 9 pages, 14 figure

The jamming transition and new percolation universality classes in particulate systems with attraction

We numerically study the jamming transition in particulate systems with attraction by investigating their mechanical response at zero temperature. We find three regimes of mechanical behavior separated by two critical transitions--connectivity and rigidity percolation. The transitions belong to different universality classes than their lattice counterparts, due to force balance constraints. We also find that these transitions are unchanged at low temperatures and resemble gelation transitions in experiments on colloidal and silica gels.Comment: 4 pages, 2 figures, 2 table

Understanding the Frequency Distribution of Mechanically Stable Disk Packings

Relative frequencies of mechanically stable (MS) packings of frictionless bidisperse disks are studied numerically in small systems. The packings are created by successively compressing or decompressing a system of soft purely repulsive disks, followed by energy minimization, until only infinitesimal particle overlaps remain. For systems of up to 14 particles most of the MS packings were generated. We find that the packings are not equally probable as has been assumed in recent thermodynamic descriptions of granular systems. Instead, the frequency distribution, averaged over each packing-fraction interval $\Delta \phi$, grows exponentially with increasing $\phi$. Moreover, within each packing-fraction interval MS packings occur with frequencies $f_k$ that differ by many orders of magnitude. Also, key features of the frequency distribution do not change when we significantly alter the packing-generation algorithm--for example frequent packings remain frequent and rare ones remain rare. These results indicate that the frequency distribution of MS packings is strongly influenced by geometrical properties of the multidimensional configuration space. By adding thermal fluctuations to a set of the MS packings, we were able to examine a number of local features of configuration space near each packing including the time required for a given packing to break to a distinct one, which enabled us to estimate the energy barriers that separate one packing from another. We found a positive correlation between the packing frequencies and the heights of the lowest energy barriers $\epsilon_0$. We also examined displacement fluctuations away from the MS packings to correlate the size and shape of the local basins near each packing to the packing frequencies.Comment: 21 pages, 20 figures, 1 tabl

Tuning Jammed Frictionless Disk Packings from Isostatic to Hyperstatic

We perform extensive computational studies of two-dimensional static bidisperse disk packings using two distinct packing-generation protocols. The first involves thermally quenching equilibrated liquid configurations to zero temperature over a range of thermal quench rates $r$ and initial packing fractions followed by compression and decompression in small steps to reach packing fractions $\phi_J$ at jamming onset. For the second, we seed the system with initial configurations that promote micro- and macrophase-separated packings followed by compression and decompression to $\phi_J$. We find that amorphous, isostatic packings exist over a finite range of packing fractions from $\phi_{\rm min} \le \phi_J \le \phi_{\rm max}$ in the large-system limit, with $\phi_{\rm max} \approx 0.853$. In agreement with previous calculations, we obtain $\phi_{\rm min} \approx 0.84$ for $r > r^*$, where $r^*$ is the rate above which $\phi_J$ is insensitive to rate. We further compare the structural and mechanical properties of isostatic versus hyperstatic packings. The structural characterizations include the contact number, bond orientational order, and mixing ratios of the large and small particles. We find that the isostatic packings are positionally and compositionally disordered, whereas bond-orientational and compositional order increase with contact number for hyperstatic packings. In addition, we calculate the static shear modulus and normal mode frequencies of the static packings to understand the extent to which the mechanical properties of amorphous, isostatic packings are different from partially ordered packings. We find that the mechanical properties of the packings change continuously as the contact number increases from isostatic to hyperstatic.Comment: 11 pages, 15 figure

Stabilization of nonlinear velocity profiles in athermal systems undergoing planar shear flow

We perform molecular dynamics simulations of model granular systems undergoing boundary-driven planar shear flow in two spatial dimensions with the goal of developing a more complete understanding of how dense particulate systems respond to applied shear. In particular, we are interested in determining when these systems will possess linear velocity profiles and when they will develop highly localized velocity profiles in response to shear. In previous work on similar systems we showed that nonlinear velocity profiles form when the speed of the shearing boundary exceeds the speed of shear waves in the material. However, we find that nonlinear velocity profiles in these systems are unstable at very long times. The degree of nonlinearity slowly decreases in time; the velocity profiles become linear when the granular temperature and density profiles are uniform across the system at long times. We measure the time $t_l$ required for the velocity profiles to become linear and find that $t_l$ increases as a power-law with the speed of the shearing boundary and increases rapidly as the packing fraction approaches random close packing. We also performed simulations in which differences in the granular temperature across the system were maintained by vertically vibrating one of the boundaries during shear flow. We find that nonlinear velocity profiles form and are stable at long times if the difference in the granular temperature across the system exceeds a threshold value that is comparable to the glass transition temperature in an equilibrium system at the same average density. Finally, the sheared and vibrated systems form stable shear bands, or highly localized velocity profiles, when the applied shear stress is lowered below the yield stress of the static part of the system.Comment: 11 pages, 14 figure

Reply to "Comment on `Jamming at zero temperature and zero applied stress: The epitome of disorder' "

We answer the questions raised by Donev, Torquato, Stillinger, and Connelly in their "Comment on "Jamming at zero temperature and zero applied stress: The epitome of disorder.' " We emphasize that we follow a fundamentally different approach than they have done to reinterpret random close packing in terms of the "maximally random jammed" framework. We define the "maximally random jammed packing fraction" to be where the largest number of initial states, chosen completely randomly, have relaxed final states at the jamming threshold in the thermodynamic limit. Thus, we focus on an ensemble of states at the jamming threshold, while DTSC are interested in determining the amount of order and degree of jamming for a particular configuration. We also argue that soft-particle systems are as "clean" as those using hard spheres for studying jammed packings and point out the benefits of using soft potentials

Reversible plasticity in amorphous materials

A fundamental assumption in our understanding of material rheology is that when microscopic deformations are reversible, the material responds elastically to external loads. Plasticity, i.e. dissipative and irreversible macroscopic changes in a material, is assumed to be the consequence of irreversible microscopic events. Here we show direct evidence for reversible plastic events at the microscopic scale in both experiments and simulations of two-dimensional foam. In the simulations, we demonstrate a link between reversible plastic rearrangement events and pathways in the potential energy landscape of the system. These findings represent a fundamental change in our understanding of materials--microscopic reversibility does not necessarily imply elasticity.Comment: Revised pape

Structural Properties of the Sliding Columnar Phase in Layered Liquid Crystalline Systems

Under appropriate conditions, mixtures of cationic and neutral lipids and DNA in water condense into complexes in which DNA strands form local 2D smectic lattices intercalated between lipid bilayer membranes in a lamellar stack. These lamellar DNA-cationic-lipid complexes can in principle exhibit a variety of equilibrium phases, including a columnar phase in which parallel DNA strands from a 2D lattice, a nematic lamellar phase in which DNA strands align along a common direction but exhibit no long-range positional order, and a possible new intermediate phase, the sliding columnar (SC) phase, characterized by a vanishing shear modulus for relative displacement of DNA lattices but a nonvanishing modulus for compressing these lattices. We develop a model capable of describing all phases and transitions among them and use it to calculate structural properties of the sliding columnar phase. We calculate displacement and density correlation functions and x-ray scattering intensities in this phase and show, in particular, that density correlations within a layer have an unusual $\exp(- {\rm const.} \ln^2 r)$ dependence on separation r. We investigate the stability of the SC phase with respect to shear couplings leading to the columnar phase and dislocation unbinding leading to the lamellar nematic phase. For models with interactions only between nearest neighbor planes, we conclude that the SC phase is not thermodynamically stable. Correlation functions in the nematic lamellar phase, however, exhibit SC behavior over a range of length scalesComment: 28 pages, 4 figure

Entropy and Temperature of a Static Granular Assembly

Granular matter is comprised of a large number of particles whose collective behavior determines macroscopic properties such as flow and mechanical strength. A comprehensive theory of the properties of granular matter, therefore, requires a statistical framework. In molecular matter, equilibrium statistical mechanics, which is founded on the principle of conservation of energy, provides this framework. Grains, however, are small but macroscopic objects whose interactions are dissipative since energy can be lost through excitations of the internal degrees of freedom. In this work, we construct a statistical framework for static, mechanically stable packings of grains, which parallels that of equilibrium statistical mechanics but with conservation of energy replaced by the conservation of a function related to the mechanical stress tensor. Our analysis demonstrates the existence of a state function that has all the attributes of entropy. In particular, maximizing this state function leads to a well-defined granular temperature for these systems. Predictions of the ensemble are verified against simulated packings of frictionless, deformable disks. Our demonstration that a statistical ensemble can be constructed through the identification of conserved quantities other than energy is a new approach that is expected to open up avenues for statistical descriptions of other non-equilibrium systems.Comment: 5 pages, 4 figure