1,230 research outputs found
Interaction potentials for soft and hard ellipsoids
Using results from colloid science we derive interaction potentials for
computer simulations of mixtures of soft or hard ellipsoids of arbitrary shape
and size. Our results are in many respects reminicent of potentials of the
Gay-Berne type but have a well-defined microscopic interpretation and no
adjustable parameters. Since our potentials require the calculation of similar
variables, the modification of existing simulation codes for Gay-Berne
potentials is straightforward. The computational performance should remain
unaffected.Comment: 8 pages, 4 figure
The directional contact distance of two ellipsoids: Coarse-grained potentials for anisotropic interactions
Copyright @ 2005 American Institute of Physics.We obtain the distance of closest approach of the surfaces of two arbitrary ellipsoids valid at any orientation and separation measured along their intercenter vector. This directional distance is derived from the elliptic contact function. The geometric meaning behind this approach is clarified. An elliptic pair potential for modeling arbitrary mixtures of elliptic particles, whether hard or soft, is proposed based on this distance. Comparisons with Gay-Berne potentials are discussed. Analytic expressions for the forces and torques acting on the elliptic particles are given.This research has been supported by GlaxoSmith-Klin
Expressions for forces and torques in molecular simulations using rigid bodies
Expressions for intermolecular forces and torques, derived from pair
potentials between rigid non-spherical units, are presented. The aim is to give
compact and clear expressions, which are easily generalised, and which minimise
the risk of error in writing molecular dynamics simulation programs. It is
anticipated that these expressions will be useful in the simulation of liquid
crystalline systems, and in coarse-grained modelling of macromolecules
Coarse-grained simulation of amphiphilic self-assembly
We present a computer simulation study of amphiphilic self assembly performed using a computationally efficient single-site model based on Gay-Berne and Lennard-Jones particles. Molecular dynamics simulations of these systems show that free self-assembly of micellar, bilayer and inverse micelle arrangements can be readily achieved for a single model parameterisation. This self-assembly is predominantly driven by the anisotropy of the amphiphile-solvent interaction, amphiphile-amphiphile interactions being found to be of secondary importance. While amphiphile concentration is the main determinant of phase stability, molecular parameters such as headgroup size and interaction strength also have measurable affects on system properties. </p
Coarse-grained Interaction Potentials for Anisotropic Molecules
We have proposed an efficient parameterization method for a recent variant of
the Gay-Berne potential for dissimilar and biaxial particles and demonstrated
it for a set of small organic molecules. Compared to the previously proposed
coarse-grained models, the new potential exhibits a superior performance in
close contact and large distant interactions. The repercussions of thermal
vibrations and elasticity has been studied through a statistical method. The
study justifies that the potential of mean force is representable with the same
functional form, extending the application of this coarse-grained description
to a broader range of molecules. Moreover, the advantage of employing
coarse-grained models over truncated atomistic summations with large distance
cutoffs has been briefly studied.Comment: 8 pages, 4 tables and 6 figures. To appear in J. Chem. Phy
The role of attractive interactions in rod-sphere mixtures
We present a computer simulation study of binary mixtures of prolate Gay-Berne particles and Lennard-Jones spheres. Results are presented for three such rod-sphere systems which differ from each other only in the interaction between unlike particles. Both the mixing-demixing behavior and the transitions between the isotropic and any liquid crystalline phases are studied for each system, as a function of temperature and concentration ratio. For systems which show macroscopic demixing, the rod-sphere interaction is shown to give direct control over interfacial anchoring properties, giving rise to the possibility of micellar phase formation in the case of homeotropic anchoring. Additionally, it is shown that on incorporating high concentrations of spheres into a system of rods with weak demixing properties, microphase-separated structures can be induced, including bicontinuous and lamellar arrangements.</p
Phase behavior of ionic liquid crystals
Bulk properties of ionic liquid crystals are investigated using density
functional theory. The liquid crystal molecules are represented by ellipsoidal
particles with charges located in their center or at their tails. Attractive
interactions are taken into account in terms of the Gay-Berne pair potential.
Rich phase diagrams involving vapor, isotropic and nematic liquid, as well as
smectic phases are found. The dependence of the phase behavior on various
parameters such as the length of the particles and the location of charges on
the particles is studied
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