Results

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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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We have used Brownian dynamics simulations to study the dynamics of a bead-and-spring polymer subject to a flashing ratchet potential. To elucidate the role of hydrodynamic (HD) interactions, simulations were carried out for the cases where HD interactions are present and when they are absent. The a...
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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-...
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Using a low-temperature stage X-ray diffractometer, we have investigated the temperature dependence of the lattice parameters of single crystal superconductors Bi2.2Sr1.8CaCu2Ox. The experimental results show that (i) the lattice constants increase linearly with increasing temperature above about 10...
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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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Molecular dynamics simulations were used to study the conformational dynamics of a bead-spring model polymer in an explicit solvent under good solvent conditions. The dynamics of the polymer chain were investigated using an analysis of the time autocorrelation functions of the Rouse coordinates of t...
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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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A novel optoacoustic phantom made of polyvinyl chloride-plastisol (PVCP) for optoacoustic studies is described. The optical and acoustic properties of PVCP were measured. Titanium dioxide (TiO2) powder and black plastic colour (BPC) were used to introduce scattering and absorption, respectively, in ...
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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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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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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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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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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 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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