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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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Monte Carlo (MC) simulations are used to study the dynamics of polymer translocation through a nanopore in the limit where the translocation rate is sufficiently slow that the polymer maintains a state of conformational quasi-equilibrium. The system is modeled as a flexible hard-sphere chain that tr...
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Monte Carlo simulations are used to study the behavior of two polymers under confinement in a cylindrical tube. Each polymer is modeled as a chain of hard spheres. We measure the free energy of the system, F, as a function of the distance between the centers of mass of the polymers, lambda, and exam...
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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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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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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...