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Coarse-grained models that preserve hydrodynamics provide a natural approach to study collective properties of soft-matter systems. Here, we demonstrate that commonly used integration schemes in dissipative particle dynamics give rise to pronounced artifacts in physical quantities such as the compre...
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We study the equilibrium behavior and dynamics of a polymer collapse transition for a system composed of a short Lennard-Jones (LJ) chain immersed in a LJ solvent for solvent densities in the range of rho=0.6-0.9 (in LJ reduced units). The monomer hydrophobicity is quantified by a parameter lambdais...
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We report Monte Carlo simulations of the nematic-smectic phase transition for a system of hard spherocylinders with infinite length-to-diameter ratio. A finite-size scaling analysis suggests that this system undergoes a first-order phase transition. When combined with other simulations of the phase ...
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Monte Carlo computer simulations were used to investigate the phase behaviour of a Lebwohl-Lasher binary liquid-crystal mixture. A finite-size scaling analysis confirmed the first-order nature of the transition. The calculated nematic-isotopic phase coexistence region and the orientational order par...
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Monte Carlo simulations were used to study orientational ordering of solutes in a nematic phase. Nematogens were modelled as hard prolate ellipsoids with an axis ratio of 5:1. Solutes were also modelled as hard prolate ellipsoids, with a variety of sizes and shape anisotropies. Solute order paramete...
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We compute the melting curve of n-octane using Molecular Dynamics simulations with a realistic all-atom molecular model. Thermodynamic integration methods are used to calculate the free energy of the system in both the crystalline solid and isotropic liquid phases. The Gibbs-Duhem integration proced...
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Deuterium NMR measurements are reported for two types of onium salts: (CH3)3E+I-, where E = O (counterion is BF4-), S, Se, or Te, and C6H5M(CH3)3+I-, where M = N, P, or As. Within each class of compounds the activation energy for rotation of the trimethyl groups about the C3' axis increases wit...
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We have used Brownian dynamics simulations to study the dynamics of a bead-and-spring polymer subject to a flashing ratchet potential. To elucidate the role of hydrodynamic (HD) interactions, simulations were carried out for the cases where HD interactions are present and when they are absent. The a...
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In this study, we employ the discontinuous molecular dynamics simulation method to investigate the collapse properties of a single heteropolymer chain in an explicit solvent. Solvent density ρ, fraction of hydrophobic monomers n H (defined as the ratio of the number of hydrophobic monomers to the t...
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The coil-globule transition of a polymer in a solvent has been studied using Monte Carlo simulations of a single chain subject to intramolecular interactions as well as a solvent-mediated effective potential. This solvation potential was calculated using several different theoretical approaches for ...
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Discontinuous molecular dynamics simulations were used to study the coil-globule transition of a polymer in an explicit solvent. Two different versions of the model were employed, which are differentiated by the nature of monomer-solvent, solvent-solvent, and nonbonded monomer-monomer interactions. ...
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This thesis is concerned with the orientational and conformational behaviour of molecules partially oriented in a nematic liquid crystal. We have studied these systems experimentally using Multiple-Quantum NMR spectroscopy, and computationally using the Monte Carlo simulation method. An important go...