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A density-functional theory of the isotropic-nematic phase transition in both rigid and semiflexible hard-sphere chain fluids is described. The theory is based on an exact analytical evaluation of the excluded volume and second virial coefficient B-2 for rigid chain molecules, which demonstrates tha...
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In this work, we examine some of the properties of a model Langmuir monolayer, which consists of surfactant molecules (amphiphillic organic molecules) deposited onto a water subphase. The surfactants are modeled as rigid rods composed of a head and tail segment. The tails consist of 'nt' ≈ 4-...
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We present a modification of the generalized Flory dimer theory to investigate the nematic (N) to isotropic (I) phase transition in chain fluids. We focus on rigid linear fused hard-sphere (LFHS) chain molecules in this study. A generalized density functional theory is developed, which involves an a...
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A density-functional theory for the isotropic-nematic phase transition in fluids of rigid or semiflexible fused hard-sphere chains, developed previously by the authors, is extended to diblock chains each consisting of both a rigid and a flexible part. The theory is compared with recent Monte Carlo s...
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A coarse-grained model for surfactant molecules adsorbed at a water surface is studied at zero temperature to elucidate ground-state tilt ordering. The surfactants are modeled as rigid rods composed of head and tail segments, where the tails consist of effective monomers representing methylene CH2 g...
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Event-driven molecular dynamics simulations are carried out on two rigid-body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous potentials are compared with simulations in which the molecules in...
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A general framework for performing event-driven simulations of systems with semiflexible or rigid bodies interacting under impulsive forces is outlined. The method consists of specifying a means of computing the free evolution of constrained motion, evaluating the times at which interactions occur, ...
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This paper examines some of the basic properties of a model Langmuir monolayer, consisting of surfactant molecules deposited onto a water subphase. The surfactants are modeled as rigid rods composed of a head and tail segment of diameters sigma (hh) and sigma (tt), respectively. The tails consist of...