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We employ Molecular Dynamics simulations to study the phase behavior and equilibrium dynamics of a fully flexible Lennard-Jones chain immersed in a Lennard-Jones solvent at high solvent densities. The hydrophobicity of the model polymer is adjusted by varying the attractive component of either the m...
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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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We analyze the finite-size corrections to the free energy of crystals with a fixed center of mass. When we explicitly correct for the leading (ln N/N) corrections, the remaining free energy is found to depend linearly on 1/N. Extrapolating to the thermodynamic limit (N -->infinity), we estimate t...
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Molecular dynamics simulations are used to study the equilibrium properties and collapse dynamics of a heteropolymer in the presence of an explicit solvent in two dimensions. The system consists of a single copolymer chain composed of hydrophobic (H) and hydrophilic (P) monomers, immersed in a Lenna...
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Deuterium nuclear magnetic resonance (NMR) spectra and spin-lattice relaxation times are used to investigate the guest and host molecular dynamics of solid 1,4-di-tert-butylbenzene-d4 (DTBB-d4), 1,4-di-tert-butylbenzene-d18 (DTBB-d18), the thiourea/ 1,4-di-tert-butylbenzene-d4 inclusion compound (TU...
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Monte Carlo computer simulations were used to investigate the effects of shape anisotropy and electrostatic interactions as mechanisms for orientational ordering of solutes in nematic liquid crystals. The simulation results were analyzed in terms of two theories of solute ordering which derive mean-...