Progress in computer simulations of liquid crystals
MR Wilson - International Reviews in Physical Chemistry, 2005 - Taylor & Francis
This article reviews some of the recent progress in the simulation of liquid crystals across a
range of length and time scales. Simulators now have an extensive range of models at their …
range of length and time scales. Simulators now have an extensive range of models at their …
[LIBRO][B] Coarse-graining of condensed phase and biomolecular systems
GA Voth - 2008 - taylorfrancis.com
Exploring recent developments in the field, Coarse-Graining of Condensed Phase and
Biomolecular Systems examines systematic ways of constructing coarse-grained …
Biomolecular Systems examines systematic ways of constructing coarse-grained …
Role of Anisotropy in Understanding the Molecular Grounds for Density Scaling in Dynamics of Glass-Forming Liquids
A Grzybowski, K Koperwas… - Reports on Progress in …, 2024 - iopscience.iop.org
Molecular Dynamics MD simulations of glass-forming liquids play a pivotal role in
uncovering the molecular nature of the liquid vitrification process. In particular, much focus …
uncovering the molecular nature of the liquid vitrification process. In particular, much focus …
Impact of molecular-level structural disruption on relaxation dynamics of polymers with end-on and side-on liquid crystal moieties
In side-chain liquid crystal polymers (SCLCPs), short side chains are attached on a flexible
polymer backbone, and each side chain can have a liquid crystal (LC) group attached at the …
polymer backbone, and each side chain can have a liquid crystal (LC) group attached at the …
Molecular Dynamics Simulation of Bulk Atactic Polystyrene in the Vicinity of Tg
AV Lyulin, MAJ Michels - Macromolecules, 2002 - ACS Publications
Molecular dynamics (MD) simulations of bulk atactic polystyrene have been performed for
chains up to 320 monomer units in a temperature range from 100 to 600 K and in a broad …
chains up to 320 monomer units in a temperature range from 100 to 600 K and in a broad …
A new insight into the isotropic–nematic phase transition in lyotropic solutions of semiflexible polymers: Density-functional theory tested by molecular dynamics
Semiflexible polymers in solution are studied for a wide range of both contour length L and
persistence length p as a function of monomer concentration under good solvent conditions …
persistence length p as a function of monomer concentration under good solvent conditions …
Molecular simulation approaches to the study of thermotropic and lyotropic liquid crystals
Over the last decade, the availability of computer time, together with new algorithms capable
of exploiting parallel computer architectures, has opened up many possibilities in …
of exploiting parallel computer architectures, has opened up many possibilities in …
A domain decomposition molecular dynamics program for the simulation of flexible molecules of spherically-symmetrical and nonspherical sites. II. Extension to NVT …
We describe the algorithms for NVT and NPT-ensemble simulations developed within the
parallel molecular dynamics program GBMOLDD. This program uses the domain …
parallel molecular dynamics program GBMOLDD. This program uses the domain …
Nematic order in solutions of semiflexible polymers: Hairpins, elastic constants, and the nematic-smectic transition
Coarse-grained models of lyotropic solutions of semiflexible polymers are studied by both
molecular dynamics simulations and density functional theory calculations, using an implicit …
molecular dynamics simulations and density functional theory calculations, using an implicit …
A combined experimental and molecular dynamic studies of curing of shape memory lignin-liquid crystalline elastomeric composites
Elastomeric liquid crystalline (ELC) composites have recently been developed to be utilised
as thermomechanically activated shape memory materials. To extend their utility for a range …
as thermomechanically activated shape memory materials. To extend their utility for a range …