Related papers: Fine-Tuning of Colloidal Polymer Crystals by Molec…
The shape of biological shells, such as cell nuclei, membranes, and vesicles, often deviates from a perfect sphere due to an interplay of complex interactions with a myriad of molecular structures. In particular, semiflexible biopolymers…
The advances in materials and biological sciences have necessitated the use of molecular simulations to study polymers. The Markov chain Monte Carlo simulations enable the sampling of relevant microstates of polymeric systems by traversing…
In simulations of crystals, unlike liquids or gases, it may happen that the properties of the studied system depend not only on the volume of the simulation cell but also on its shape. For such cases it is desirable to change the shape of…
A strategy is developed for generating equilibrated high molecular-weight polymer melts described with microscopic detail by sequentially backmapping coarse-grained (CG) configurations. The microscopic test model is generic but retains…
The vibrational dynamics of a model polymer glass is studied by Molecular Dynamics simulations. The focus is on the "soft" monomers with high participation to the lower-frequency vibrational modes contributing to the thermodynamic anomalies…
We investigate one-dimensional periodic chains of alternate type of particles interacting through mirror symmetric potentials. The optimality of the equidistant configuration at fixed density -- also called crystallization -- is shown in…
We propose an experimental scheme to effectively assemble chains of dipolar gases with an uniform length in a multi-layer system. The obtained dipolar chains can form a chain crystal with the system temperature easily controlled by the…
The phase diagram of soft spheres with size dispersion has been studied by means of an optimized Monte Carlo algorithm which allows to equilibrate below the kinetic glass transition for all sizes distribution. The system ubiquitously…
A fundamental challenge in materials design is linking building block attributes to crystal structure. Addressing this challenge is particularly difficult for systems that exhibit emergent order, such as entropy-stabilized colloidal…
The study of polycrystalline materials requires theoretical and computational techniques enabling multiscale investigations. The amplitude expansion of the phase field crystal model (APFC) allows for describing crystal lattice properties on…
Conformations of a single-component bottle-brush polymer with a fully flexible backbone under poor solvent conditions are studied by molecular-dynamics simulations, using a coarse-grained bead-spring model with side chains of up to N=40…
By simulating the first order globule-crystal transition of a flexible homopolymer chain, both by collision dynamics and Monte Carlo with non-kinetic moves, we show that the effective and the thermodynamic transition temperatures are…
Dense packing of particles has provided important models to study the structure of matter in various systems such as liquid, glassy and crystalline phase, etc. The simplest sphere packing models are able to represent and capture salient…
Thermally-driven semi-crystalline polymer networks are capable to achieve both the one-way shape-memory effect and two-way shape-memory effect under stress and stress-free conditions, therefore representing an appealing class of polymers…
As an example for the interplay of structure, dynamics, and phase behavior of macromolecular systems, this article focuses on the problem of bottle-brush polymers with either rigid or flexible backbones. On a polymer with chain length…
We report numerical investigations of a three-dimensional model of diffusive growth of fine particles, the internal structure of which corresponds to different crystal lattices. A growing cluster (particle) is immersed in, and exchanges…
In this paper we present a classical Monte Carlo simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles and periodic boundary conditions. We used a…
Polyethylene (PE) chains, with CH2 groups replaced by CBr2 at regular intervals ("precision PE"), have been observed to exhibit competing polymorphs driven by a preference for quantized fold lengths by Tasaki et al. Motivated by this recent…
We present simulation results for single a-thermal chain polymers in finite volumes. For this we use a recently proposed recursive implementation of the enrichment method. In 3 dimensions it allows the simulation of extremely long chains…
When colloidal particles form a crystal phase on a spherical template, their packing is governed by the effective interaction between them and the elastic strain of bending the growing crystal. For example, if growth commences under…