Related papers: Continuous melting of compact polymers
We study flocking in one dimension, introducing a lattice model in which particles can move either left or right. We find that the model exhibits a continuous nonequilibrium phase transition from a condensed phase, in which a single `flock'…
We have recently developed a breakthrough methodology for rapidly computing entropy in both solids and liquids by integrating a multiscale entropy approach (known as zentropy theory) with molecular dynamics (MD) simulations. This approach…
The isotropic-nematic (I-N) phase transition in a system of long straight rigid rods of length k on square lattices is studied by combining Monte Carlo simulations and theoretical analysis. The process is analyzed by comparing the…
When the center of fluctuations, i.e., the nonequilibrium eigenphase, undergoes transformation, there emerge critical parameters that demonstrate insensitivity to fluctuation perturbations and even independence from the molecular physical…
A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…
An important goal of self-assembly is to achieve a preprogrammed structure with high fidelity. Here, we control the valence of DNA-functionalized emulsions to make linear and branched model polymers, or `colloidomers'. The distribution of…
The isothermal, isobaric spontaneous crystallization of a supercooled polymer melt is investigated by MD simulation of an ensemble of fully-flexible linear chains. Frustration is introduced via two incommensurate length scales set by the…
Following Flory's ideality hypothesis the chemical potential of a test chain of length $n$ immersed into a dense solution of chemically identical polymers of length distribution P(N) is extensive in $n$. We argue that an additional…
We characterize the order-disorder transition in a model lipid bilayer using molecular dynamics simulations. We find that the ordered phase is hexatic. In particular, in-plane structures possess a finite concentration of 5-7 disclination…
Simulations show that sliding bilayers of colloidal particles can exhibit a new phase, the ``melt-freeze'' phase, where the layers stochastically alternate between solidlike and liquidlike states. We introduce a mean field phenomenological…
The folding entropy is a quantity originally proposed by Ruelle in 1996 during the study of entropy production in the non-equilibrium statistical mechanics. As derived through a limiting process to the non-equilibrium steady state, the…
A model describing the three-dimensional folding of the triangular lattice on the face-centered cubic lattice is generalized allowing the presence of defects corresponding to cuts in the two-dimensional network. The model can be expressed…
Lipid monolayers and bilayers have been used as experimental models for the investigation of membrane thermal transitions. The main transition takes place near ambient temperatures for several lipids and reflects the order-disorder…
We apply the computational methodology of phase retrieval to the problem of folding heteropolymers. The ground state fold of the polymer is defined by the intersection of two sets in the configuration space of its constituent monomers: a…
A discrete model for the sintering of polydisperse, inhomogeneous arrays of cylinders is presented with empirical contact force-laws, taking into account plastic deformations, cohesion, temperature dependence (melting), and long-time…
We study the influence of some quenched disorder in the sequence of monomers on the entropic elasticity of long polymeric chains. Starting from the Kratky-Porod model, we show numerically that some randomness in the favoured angles between…
We consider a system of spherical particles interacting by means of a pair potential equal to a finite constant for interparticle distances smaller than the sphere diameter and zero outside. The model may be a prototype for the interaction…
The transport of deformable particles through porous media underlies a wealth of applications ranging from filtration to oil recovery to the transport and spreading of biological agents. Using direct numerical simulations, we analyze the…
We study a homopolymer model of a protein chain, where each monomer carries a dipole moment. To mimic the geometry of the peptidic bond, these dipoles are constrained to be locally perpendicular to the chain. The tensorial character of the…
We consider various lattice models of polymers: lattice trees, lattice animals, and self-avoiding walks. The polymer interacts with a surface (hyperplane), receiving a unit energy reward for each site in the surface. There is an adsorption…