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Molecular simulation of liquid crystals
MP Allen - Molecular Physics, 2019 - Taylor & Francis
This article reviews recent progress in the computer simulation of liquid crystals at the
molecular level. It covers the use of simple rigid-body models of the constituent molecules …
molecular level. It covers the use of simple rigid-body models of the constituent molecules …
SAFT-γ force field for the simulation of molecular fluids: 8. Hetero-segmented coarse-grained models of perfluoroalkylalkanes assessed with new vapour–liquid …
The air–liquid interfacial behaviour of linear perfluoroalkylalkanes (PFAAs) is reported
through a combined experimental and computer simulation study. The surface tensions of …
through a combined experimental and computer simulation study. The surface tensions of …
[HTML][HTML] The effects of size and shape dispersity on the phase behavior of nanomesogen lyotropic liquid crystals
Self-assembly of anisotropic nanomaterials into fluids is a key step in producing bulk, solid
materials with controlled architecture and properties. In particular, the ordering of anisotropic …
materials with controlled architecture and properties. In particular, the ordering of anisotropic …
Structure and interfacial tension of a hard-rod fluid in planar confinement
The structural properties and interfacial tension of a fluid of rodlike hard-spherocylinder
particles in contact with hard structureless flat walls are studied by means of Monte Carlo …
particles in contact with hard structureless flat walls are studied by means of Monte Carlo …
Tracking three-phase coexistences in binary mixtures of hard plates and spheres
The stability of demixing phase transition in binary mixtures of hard plates (with thickness L
and diameter D) and hard spheres (with diameter σ) is studied by means of Parsons-Lee …
and diameter D) and hard spheres (with diameter σ) is studied by means of Parsons-Lee …
[HTML][HTML] Demixing, surface nematization, and competing adsorption in binary mixtures of hard rods and hard spheres under confinement
A molecular simulation study of binary mixtures of hard spherocylinders (HSCs) and hard
spheres (HSs) confined between two structureless hard walls is presented. The principal …
spheres (HSs) confined between two structureless hard walls is presented. The principal …
Density functional theory for dense nematic liquid crystals with steric interactions
The celebrated work of Onsager on hard particle systems, based on the truncated second
order virial expansion, is valid at relatively low volume fractions for large aspect ratio …
order virial expansion, is valid at relatively low volume fractions for large aspect ratio …
Crowding effect on the alignment of rod molecules confined in a spherical cavity
Abstract We conduct Monte Carlo simulation for a simple model to elucidate alignments of
multiple rigid rods confined within a rigid spherical cavity under crowding. For rods shorter …
multiple rigid rods confined within a rigid spherical cavity under crowding. For rods shorter …
Nanorings in planar confinement: the role of repulsive surfaces on the formation of lacuna smectics
We study the structure and liquid-crystalline phase behaviour of a model of confined non-
convex circular soft-repulsive nanorings in a planar slit geometry using molecular-dynamics …
convex circular soft-repulsive nanorings in a planar slit geometry using molecular-dynamics …
Computer simulation study of confined oblate hard ellipsoid liquid crystals: Hard-disk–wall interaction
In this study, instead of an approximate hard Gaussian overlap model, the effects of
confinement on a system of oblate hard ellipsoid (OHE) particles interacting with planar …
confinement on a system of oblate hard ellipsoid (OHE) particles interacting with planar …