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- Adsorption (1)
- Capitance (1)
- Charged hard spheres (1)
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- Cumulative reaction probabilities (1)
- DHSF (1)
- Degree of polymerization (1)
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- Molten salt (1)
- Monte Carlon simulation (1)
- Oxidative stress; non-heme iron; erythrocyte membranes; Non-insulin-dependent diabetes mellitus. (1)
- Physical Chemistry, Chemical Physics (1)
- Polar fluid (1)
- Probability measures (1)
- Quantum (1)
- Rough surface (1)
- Semiclassical calculation (1)
- Sodium arsenite; inhibition; microsomes; Ca2+-ATPase; reversal; vitamin C. (1)
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- Wave packets (1)
Articles 1 - 11 of 11
Full-Text Articles in Chemistry
Pretransitional Behavior Above The Nematic-Isotropic Phase Transition Of An Auxetic Trimer Liquid Crystal, Daeseung Kang, Milind P. Mahajan, Shiyong Zhang, Rolfe G. Petschek, Charles Rosenblatt, Chaobin He, Puwei Lu, A.C. Griffin
Pretransitional Behavior Above The Nematic-Isotropic Phase Transition Of An Auxetic Trimer Liquid Crystal, Daeseung Kang, Milind P. Mahajan, Shiyong Zhang, Rolfe G. Petschek, Charles Rosenblatt, Chaobin He, Puwei Lu, A.C. Griffin
Faculty Publications
Static Light scattering and electric field-induced Kerr measurements were performed above the nematic-isotropic phase transition of a terminal-lateral-lateral-terminal negative Poisson ratio trimer. Far both measurements the inverse susceptibility was observed to be nearly linear with temperature, a result inconsistent with our previously reported Kerr data [Phys. Rev. E 58, 2041 (1998)]. [S1063-651X(99)11010-9].
Overview: Nonlinear Dynamics Related To Polymeric Systems, Irving R. Epstein, John A. Pojman
Overview: Nonlinear Dynamics Related To Polymeric Systems, Irving R. Epstein, John A. Pojman
Faculty Publications
No abstract provided.
Period-Doubling Behavior In Frontal Polymerization Of Multifunctional Acrylates, Jonathan Masere, Felicia Stewart, Timothy Meehan, John A. Pojman
Period-Doubling Behavior In Frontal Polymerization Of Multifunctional Acrylates, Jonathan Masere, Felicia Stewart, Timothy Meehan, John A. Pojman
Faculty Publications
Front dynamics in the frontal polymerization of two multifunctional acrylate monomers, 1,6-hexanediol diacrylate (HDDA) and trimethylolpropane ethoxylate triacrylate (TMPTA), with Lupersol 231 [1,1-di(t-butylperoxy)-3,3,5-trimethylcyclohexane] as the initiator, are studied. In most frontal polymerization systems, the dynamics are associated with a planar front propagating through the sample. However, in some cases, front behavior can be altered: the front becomes nonplanar characterized by complex patterns like spin modes and pulsations. To determine how these periodic and aperiodic modes arise, reactant solutions consisting of HDDA diluted with diethyl phthalate (DEP) and TMPTA diluted with dimethyl sulfoxide (DMSO) were used in the study. …
The Mean Spherical Approximation For A Dipolar Yukawa Fluid, Douglas Henderson, Dezso Boda, Istvan Szalai, Kwong-Yu Chan
The Mean Spherical Approximation For A Dipolar Yukawa Fluid, Douglas Henderson, Dezso Boda, Istvan Szalai, Kwong-Yu Chan
Faculty Publications
The dipolar hard sphere fluid (DHSF) is a useful model of a polar fluid. However, the DHSF lacks a vapor–liquid transition due to the formation of chain-like structures. Such chains are not characteristic of real polar fluids. A more realistic model of a polar fluid is obtained by adding a Lennard–Jones potential to the intermolecular potential. Very similar results are obtained by adding a Yukawa potential, instead of the Lennard–Jones potential. We call this fluid the dipolar Yukawa fluid (DYF). We show that an analytical solution of the mean spherical approximation (MSA) can be obtained for the DYF. Thus, the …
Monte Carlo Study Of The Capacitance Of The Double Layer In A Model Molten Salt, Douglas Henderson, Dezso Boda, Kwong-Yu Chan
Monte Carlo Study Of The Capacitance Of The Double Layer In A Model Molten Salt, Douglas Henderson, Dezso Boda, Kwong-Yu Chan
Faculty Publications
Monte Carlo simulations are reported for charged hard spheres at high density near a charged wall. This system is a simple model for a molten salt double layer. Unfortunately, the reduced temperatures that correspond to experiment are very small. This results in a large Boltzmann factor. As a result, we are unable to obtain meaningful results for such low values and report results only for moderately low values of the reduced temperature. Even so, our results should be a useful benchmark. Further, we are able to give a qualitative answer to an interesting question. We find that at low temperatures …
Cumulative Reaction Probability In Terms Of Reactant-Product Wave Packet Correlation Functions, Sophya Garashchuk, David J. Tannor
Cumulative Reaction Probability In Terms Of Reactant-Product Wave Packet Correlation Functions, Sophya Garashchuk, David J. Tannor
Faculty Publications
Presents expressions for the cumulative reaction probability (N(E)), cast in terms of time-correlation functions of reactant and product wave packets. Beginning of the derivation with a standard trace expression for the cumulative reaction probability; Expression for N(E) obtained in terms of the correlation matrices of incoming and outgoing wave packets.
Iron-Induced Oxidative Stress In Erythrocyte Membranes Of Non-Insulin-Dependent Diabetic Nigerians, Gbolahan W. Okunade, Odutayo O. Odunuge, Olufunso O. Olorunsogo
Iron-Induced Oxidative Stress In Erythrocyte Membranes Of Non-Insulin-Dependent Diabetic Nigerians, Gbolahan W. Okunade, Odutayo O. Odunuge, Olufunso O. Olorunsogo
Faculty Publications
The presence of higher level of endogenous free radical reaction products in the erythrocyte ghost membrane (EGM) of Non-insulin-dependent diabetes mellitus (NIDDM) subjects compared with that of normal healthy controls has been demonstrated. The EGMs of NIDDM subjects were also shown to be more susceptible to exogenously generated oxidative stress than those of normal healthy individuals. The decreased level of reactive thiol groups in the EGM of NIDDM individuals supported this observation. We propose that the presence of significant levels of non-heme iron in the EGM of NIDDM subjects is an indication of the potential for iron-catalysed production of hydroxy …
Reversal Of Sodium Arsenite Inhibition Of Rat Liver Microsomal Ca2+ Pumping Atpase By Vitamin C, Odutayo O. Odunuge, Gbolahan W. Okunade, Olufunso O. Olorunsogo
Reversal Of Sodium Arsenite Inhibition Of Rat Liver Microsomal Ca2+ Pumping Atpase By Vitamin C, Odutayo O. Odunuge, Gbolahan W. Okunade, Olufunso O. Olorunsogo
Faculty Publications
Sodium arsenite (NaAsO2), at 10% of its median lethal dose, was administered to rats with and without vitamin C pretreatment. Liver microsomal fraction was isolated and the activity of Ca2+-ATPase was assayed. Sodium arsenite was found to inhibit the activity of the liver microsomal Ca2+-ATPase to 50% to that of control rats. The specific activity of the enzyme in rats administered sodium arsenite with vitamin C pretreatment was not significantly different from that of control rats.
Semiclassical Calculation Of Cumulative Reaction Probabilities, Sophya V. Garashchuk, D. J. Tannor
Semiclassical Calculation Of Cumulative Reaction Probabilities, Sophya V. Garashchuk, D. J. Tannor
Faculty Publications
Calculation of chemical reaction rates lies at the very core of theoretical chemistry. The essential dynamical quantity which determines the reaction rate is the energy-dependent cumulative reaction probability, N(E), whose Boltzmann average gives the thermal rate constant, k(T). Converged quantum mechanical calculations of N(E) remain a challenge even for three- and four-atom systems, and a longstanding goal of theoreticians has been to calculate N(E) accurately and efficiently using semiclassical methods. In this article we present a variety of methods for achieving this goal, by combining semiclassical initial value …
Semiclassical Calculation Of Cumulative Reaction Probabilities, David J. Tannor, Sophya V. Garashchuk
Semiclassical Calculation Of Cumulative Reaction Probabilities, David J. Tannor, Sophya V. Garashchuk
Faculty Publications
Calculation of chemical reaction rates lies at the very core of theoretical chemistry. The essential dynamical quantity which determines the reaction rate is the energy-dependent cumulative reaction probability, N(E), whose Boltzmann average gives the thermal rate constant, k(T). Converged quantum mechanical calculations of N(E) remain a challenge even for three- and four-atom systems, and a longstanding goal of theoreticians has been to calculate N(E) accurately and efficiently using semiclassical methods. In this article we present a variety of methods for achieving this goal, by combining semiclassical initial value …
Some Aspects Of The Adsorption Of A Lennard-Jones Gas On A Rough Surface, Douglas Henderson, Pawel Bryk, Stefan Sokolowski
Some Aspects Of The Adsorption Of A Lennard-Jones Gas On A Rough Surface, Douglas Henderson, Pawel Bryk, Stefan Sokolowski
Faculty Publications
We study the adsorption, including wetting, of a Lennard-Jones gas on a rough surface consisting of rough layer on a smooth substrate with which the gas interacts via a 9-3 potential. The rough layer is two molecular diameters thick and consists of a disordered quenched matrix of hard spheres. As well as interacting with the other matrix spheres by the hard-sphere potential, the matrix molecules interact with the gas molecules by the hard-sphere potential. Hence, on average, the degree to which the gas molecules can approach the substrate depends only on the density of the matrix layer. The density of …