Related papers: Atomistic simulation of structure and dynamics of …
A correlation is established between the molecular structure and charge mobility of discotic mesophases of hexabenzocoronene derivatives by combining electronic structure calculations, Molecular Dynamics, and kinetic Monte Carlo…
Using atomistic molecular dynamics simulation we study the discotic columnar liquid crystalline (LC) phases formed by a new organic compound having Hexa-peri-Hexabenzocoronene (HBC) core with six pendant oligothiophene units recently…
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…
With the help of molecular dynamics simulations we study an ensemble of active dumbbells in purely repulsive interaction. We derive the phase diagram in the density-activity plane and we characterise the various phases with liquid, hexatic…
Molecular dynamics simulation is used to investigate the crystallization of a classical two-dimensional electron system, in which electrons interact with the Coulomb repulsion. From the positional and the orientational correlation…
Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…
We report a molecular dynamics simulation demonstrating that a columnar liquid crystal, commonly formed by disc-shaped molecules, can be formed by identical particles interacting via a spherically symmetric potential. Upon isochoric cooling…
We use molecular dynamic to simulate the directional growth of binary mixtures. our results compare very well with analitical and experimental results. This opens up the possibility to probe growth situations which are difficult to reach…
We introduce a model to describe columnar phases of chiral discotic liquid phases in which the normals to disc-like molecules are constrained to lie parallel to columnar axes. The model includes separate chiral interactions favoring,…
Lattice Boltzmann simulations are used to investigate spinodal decomposition in a two-dimensional binary fluid with equilibrium lamellar and droplet phases. We emphasise the importance of hydrodynamic flow to the phase separation kinetics.…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
1. Introduction 2. Molecular dynamics simulation of amorphous carbon structures 3. Atomistic simulation of the bombardment process during the BEN phase of diamond CVD 4. Growth of amorphous silicon 5. One-dimensional hopping in disordered…
We propose a microscopic simulation for quark many-body system based on molecular dynamics. Using color confinement and one-gluon exchange potentials together with the meson exchange potentials between quarks, we construct nucleons and…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
While the structural dynamics of chromophores are of interest for a range of applications, it is experimentally very challenging to resolve the underlying microscopic mechanisms. Glassy dynamics are also challenging for atomistic…
The structure of nematic liquid crystals formed by bent-core mesogens (BCMs) is studied in the context of Monte Carlo simulations of a simple molecular model that captures the symmetry, shape and flexibility of achiral BCMs. The results…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Kinetics of dislocations is studied by means of computer simulation during intensive plastic deformation. The dynamical effect in the form of soliton-like wave of sharply disrupted interparticle bonds is observed. Along with it, micropores…
Meso-scale simulation of structure formation for AB-dimers in solution W monomers was performed by dissipative particle dynamics (DPD) algorithm. As a simulation model, modified Jury Model was adopted Jury, S. et al. "Simulation of…
We present the phase diagram of a system of mesogenic top-shaped molecules based on the Parsons- Lee density functional theory and Monte Carlo simulation. The molecules are modeled as a hard spherocylinder with a hard sphere embedded in its…