63,425 research outputs found
Computation of group table alphanumeric display
Computer program, using only group elements as input data, provides machine computation of group tables used for proving theorems and algorithms of finite groups. Program is written for second generation computers
Understanding Legislator Experiences of Family-Friendly Working Practices in Political Institutions
This is a post-peer-review, pre-copy edit version of an article published in Politics and Gender. © 2015, Cambridge University Press
Spin dynamics for the Lebwohl-Lasher model
A spin dynamics algorithm, combining checkerboard updating and a rotation algorithm based on the local second-rank ordering field, is developed for the Lebwohl-Lasher model of liquid crystals. The method is shown to conserve energy well and to generate simulation averages that are consistent with those obtained by Monte Carlo simulation. However, care must be taken to avoid the undesirable effects of director rotation, and a method for doing this is proposed
Liquid crystal director fluctuations and surface anchoring by molecular simulation
We propose a simple and reliable method to measure the liquid crystal surface
anchoring strength by molecular simulation. The method is based on the
measurement of the long-range fluctuation modes of the director in confined
geometry. As an example, molecular simulations of a liquid crystal in slab
geometry between parallel walls with homeotropic anchoring have been carried
out using the Monte Carlo technique. By studying different slab thicknesses, we
are able to calculate separately the position of the elastic boundary
condition, and the extrapolation length
Macroscopic electrostatic potentials and interactions in self-assembled molecular bilayers: the case of Newton black films
We propose a very simple but 'realistic' model of amphiphilic bilayers,simple
enough to be able to include a large number of molecules in the sample, but
nevertheless detailed enough to include molecular charge distributions,
flexible amphiphilic molecules and a reliable model of water. All these
parameters are essential in a nanoscopic scale study of intermolecular and long
range electrostatic interactions. We also propose a novel, simple and more
accurate macroscopic electrostatic field for model bilayers. This model goes
beyond the total dipole moment of the sample, which on a time average is zero
for this type of symmetrical samples, i. e., it includes higher order moments
of this macroscopic electric field. We show that by representing it with a
superposition of gaussians it can be 'analytically' integrated, and therefore
its calculation is easily implemented in a MD simulation (even in simulations
of non-symmetrical bi- or multi-layers). In this paper we test our model by
molecular dynamics simulations of Newton black films
FORTRAN program for machine computation of group tables of finite groups
FORTRAN program for computation of finite group table
Theory and simulation of the nematic zenithal anchoring coefficient
Combining molecular simulation, Onsager theory and the elastic description of
nematic liquid crystals, we study the dependence of the nematic liquid crystal
elastic constants and the zenithal surface anchoring coefficient on the value
of the bulk order parameter
Non-equilibrium dynamics of an active colloidal "chucker"
We report Monte Carlo simulations of the dynamics of a "chucker": a colloidal
particle which emits smaller solute particles from its surface, isotropically
and at a constant rate k_c. We find that the diffusion constant of the chucker
increases for small k_c, as recently predicted theoretically. At large k_c the
chucker diffuses more slowly due to crowding effects. We compare our simulation
results to those of a "point particle" Langevin dynamics scheme in which the
solute concentration field is calculated analytically, and in which
hydrodynamic effects can be included albeit in an approximate way. By
simulating the dragging of a chucker, we obtain an estimate of its apparent
mobility coefficient which violates the fluctuation-dissipation theorem. We
also characterise the probability density profile for a chucker which sediments
onto a surface which either repels or absorbs the solute particles, and find
that the steady state distributions are very different in the two cases. Our
simulations are inspired by the biological example of
exopolysaccharide-producing bacteria, as well as by recent experimental,
simulation and theoretical work on phoretic colloidal "swimmers".Comment: re-submission after referee's comment
Sampling along reaction coordinates with the Wang-Landau method
The multiple range random walk algorithm recently proposed by Wang and Landau
[Phys. Rev. Lett. 86, 2050 (2001)] is adapted to the computation of free energy
profiles for molecular systems along reaction coordinates. More generally, we
show how to extract partial averages in various statistical ensembles without
invoking simulations with constraints, biasing potentials or unknown
parameters. The method is illustrated on a model 10-dimensional potential
energy surface, for which analytical results are obtained. It is then applied
to the potential of mean force associated with the dihedral angle of the butane
molecule in gas phase and in carbon tetrachloride solvent. Finally,
isomerization in a small rocksalt cluster, Na4F4, is investigated in the
microcanonical ensemble, and the results are compared to those of parallel
tempering Monte Carlo.Comment: 6 pages, 5 figure
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