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In this study we use multiple-quantum H-1-NMR spectroscopy to study butane, the simplest flexible alkane, dissolved in a nematic solvent. An analysis of the highly accurate H-1 dipolar coupling constants gives important information about conformational and orientational behavior, including the hans-...
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Laser thermal therapy uses near-infrared optical energy to heat and thereby treat diseased tissues such as solid tumors. A method to monitor the progress of laser thermal therapy by detecting temperature-induced changes in optical propagation has been developed. The advantage of a point optical moni...
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We examine the performance of various commonly used integration schemes in dissipative particle dynamics simulations. We consider this issue using three different model systems, which characterize a variety of different conditions often studied in simulations. Specifically, we clarify the performanc...
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Photoacoustic (or more precisely, photothermoacoustic) signals are generated by the absorption of photons, expressed as acoustic waves, and can be related to the incident laser fluence rate. Here a calibration procedure for frequency domain (FD) photoacoustics is presented which utilizes the relatio...
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Solid-state H-2 NMR powder spectra and T-1 longitudinal relaxation data have been collected for carceplexes containing benzene and acetonitrile guest molecules. Analysis of the data suggests that benzene rotates rapidly about its C-6 axis with an activation energy of 25.8 +/- 0.4 kJ mol(-1). In addi...
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The positron beam technique is shown to be a sensitive indicator of the presence of arsenic within the grain boundaries of poly-silicon. Variable-energy positron beam and secondary-ion mass spectrometry studies have been performed on As+-implanted pre-amorphized Si samples as a function of dose and ...
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We present data from a two-region (coagulated and native tissue) Monte Carlo simulation in spherical geometry to assess the feasibility of using optical fluence and radiance information for determining the boundary of tissue coagulation during thermal therapy. Our results demonstrate that radiance o...
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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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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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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...