Related papers: The properties of fully flexible Lennard-Jones cha…
The endpoint distribution and dynamics of semiflexible fibers is studied by numerical simulation. A brief overview is given over the analytical theory of flexible and semiflexible polymers. In particular, a closed expression is given for…
We introduce a simple theoretical model, the Freely Jointed Chain with quenched hinges (qFJC), which captures the quenched disorder in the local bending stiffness of the polymer. In this article, we analyze the tensile elasticity of the…
Chain molecules play important roles in industry and in living cells. Our focus here is on distinct ways of modeling the stiffness inherent in a chain molecule. We consider three types of stiffnesses -- one yielding an energy penalty for…
Combining the recent Piskulich-Thompson approach [Z. A. Piskulich and W. H. Thompson, {\it J. Chem. Phys.} {\bf 152}, 011102 (2020)] with isomorph theory, from a single simulation, the structure of a single-component Lennard-Jones (LJ)…
The lattice cluster theory (LCT) for the thermodynamics of polymer systems has recently been reformulated to treat strongly interacting self-assembling polymers composed of fully flexible linear telechelic chains [J. Dudowicz and K. F.…
On the basis of the assumption that atoms play a role of effective Fermions at lattice distribution, the study of the long-range ordering is shown to be reduced to self-consistent consideration of single and collective excitations being…
Semiflexible polymers in poor solvents exhibit a rich variety of collapsed morphologies, including globules, toroids, and rodlike bundles, arising from the competition between attractive interactions and chain stiffness. Computer…
We have studied the conformational properties of a flexible end-grafted chain (length $N$) with a rigid side chain (length $S$) by means of Monte Carlo simulations. Depending on the lengths $N$ and $S$ and the branching site, $b$, we…
Recent developments of microscopic mechanical experiments allow the manipulation of individual polymer molecules in two main ways: \textit{uniform} stretching by external forces and \textit{non-uniform} stretching by external fields. Many…
We develop a new approach to determining LJ-EAM potentials for alloys and use these to determine the solid-liquid phase diagrams for binary metallic alloys using Kofke's Gibbs-Duhem integration technique combined with semigrand canonical…
Many soft-matter and biophysical systems are composed of monomers which reversibly assemble into rod-like aggregates. The aggregates can then order into liquid-crystal phases if the density is high enough, and liquid-crystal ordering…
The phase diagram of a coupled tetrahedral Heisenberg model is obtained. The quantum chain has a local gauge symmetry and its eigenspectrum is obtained by the composition of the eigenspectra of spin-1/2 XXZ chains with arbitrary…
The analytical solution of the recently proposed ideal chain polymer mean-spherical approximation (Yu.Kalyuzhnyi, Mol.Phys., 94, 735(1998)) is presented for the multicomponent mixture of charged hard-sphere linear chain flexible molecules.…
The freely jointed chain is often applied to model the thermodynamics of single polymer chains, but the traditional formulation of the model lacks internal energy changes due to bond stretching. For this reason, the extensible freely…
A set of analytical and computational tools based on transition path theory (TPT) is proposed to analyze flows in complex networks. Specifically, TPT is used to study the statistical properties of the reactive trajectories by which…
Internal and Lorentz symmetries are necessarily linked when considering non scalar condensates. Here I review vectorial type condensation due to a non zero chemical potential associated to some of the global conserved charges of the theory.…
We study the phase diagram of a binary mixture of patchy particles which has been designed to form a reversible gel. For this we perform Monte Carlo and molecular dynamics simulations to investigate the thermodynamics of such a system and…
Using a combination of the replica-exchange Monte Carlo algorithm and the multicanonical method, we investigate the influence of bending stiffness on the conformational phases of a bead-stick homopolymer model and present the pseudo-phase…
We study a two-dimensional binary mixture of patchy colloids in sedimentation-diffusion-equilibrium using Monte Carlo simulation and Wertheim's theory. By tuning the buoyant masses of the colloids we can control the gravity-induced sequence…
A formula is derived for stiffness of a polymer chain in terms of the distribution function of end-to-end vectors. This relationship is applied to calculate the stiffness of Gaussian chains (neutral and carrying electric charges at the…