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Molecular dynamics simulations are used to study the coil-globule transition for a system composed of a bead-spring polymer immersed in an explicitly modeled solvent. Two different versions of the model are used, which are differentiated by the nature of monomer-solvent, solvent-solvent, and nonbond...
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Mainsbridge and Thundat [J. Vac. Sci. Technol. B 9 (1991) 1259] recently reported STM images of chloroplast components. The goal of our work was to investigate the effects of sample preparation and imaging conditions, and to more clearly identify some of the structures that appear in chloroplast ima...
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We employ off-lattice Monte Carlo simulations to study lateral diffusion in lipid-sterol bilayers using a two-dimensional model system which has been designed to simulate the experimental phase diagrams of both lipid-cholesterol and lipid-lanosterol systems. We focus on the effects of varying sterol...
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We study the first order solid-fluid phase transition of a system of semi-flexible Lennard-Jones chains using molecular dynamics simulations. Thermodynamic integration methods are used to calculate the free energy of the solid and fluid phases. The solid phase free energy per chain can be calculated...
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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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We have applied an interstitial radiance-based technique based on a spectro-angular mapping approach to the identification and angular localization of 250-nm and 5-nm Au nanoparticle-based inclusions and non-scattering (water only) inclusions in the Intralipid-1% liquid phantom. A combination of the...
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Multiple-quantum H-1 NMR spectroscopy was used to simplify the analysis of the complicated one-quantum spectrum of the 10-spin molecule biphenyl dissolved in a nematic solvent. An eight-quantum spectrum was analyzed to obtain estimates of all dipolar coupling constants and chemical shifts, which wer...
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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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Electrical deactivation of arsenic in highly doped silicon has been studied using the positron-beam technique. Direct experimental evidence linking the formation of arsenic-vacancy complexes (i.e., As-n-v) to the deactivation process is reported. The average number of arsenic atoms per complex, (n) ...
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Detection of non-scattering domains (voids) is an area of active research in biomedical optics. To avoid complexities of image reconstruction algorithms and requirements of a priori knowledge of void locations inherent to diffuse optical tomography (DOT), it would be useful to establish specific exp...
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We use molecular dynamics simulations to study an entropy-driven collapse transition of a flexible polymer in a solvent. Monomers and solvent particles interact with a steeply repulsive soft-sphere potential. We consider a nonadditive potential system in which the effective diameter describing the s...
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The anisotropic intermolecular forces responsible for the orientational ordering in liquid crystals are probed by comparing Monte Carlo (MC) simulations with experimental nuclear magnetic resonance (NMR) results for solutes in nematic liquid crystals. In a special liquid crystal mixture where all lo...
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In this paper we report on the electrical characterization of conductive polyaniline and its derivatives. Conductivity measurements were also performed on the intercalated phases formed by the encapsulation of the polymers into layered molybdenum disulfide. These measurements were performed using th...
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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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Frequency-domain correlation and spectral analysis photothermoacoustic (FD-PTA) imaging is a promising new technique, which is being developed to detect tumor masses in turbid biological tissue. Unlike conventional biomedical photoacoustics which uses time-of-flight acoustic information induced by a...