@article {2475,
	title = {High Temperature End of the So-Called "Koga Line": Anomalies in Temperature Derivatives of Heat Capacities},
	journal = {Journal of Physical Chemistry B},
	volume = {113},
	number = {17},
	year = {2009},
	note = {ISI Document Delivery No.: 438BCTimes Cited: 0Cited Reference Count: 24Koga, Yoshikata Westh, Peter Moriya, Yosuke Kawasaki, Koji Atake, Tooru},
	month = {Apr},
	pages = {5885-5890},
	type = {Article},
	abstract = {The so-called "Koga line" is a collection of the loci of anomalies in various third derivatives of the Gibbs function, G, in the temperature-mole fraction field for aqueous solutions of nonelectrolytes. This splits the H2O-rich region into two, in each of which the molecular organization and interactions-we call it mixing scheme-is qualitatively different. In this work, we attempt to locate the high temperature end of the Koga line. This is a particularly interesting range of the boundary, since its extrapolation to zero Solute concentration provides information on possible temperature induced changes in the properties of pure water. To this end, we determine semi-isobaric heat capacities of aqueous 2-butoxyethanol by adiabatic calorimetry up to a maximum of 95 degrees C. The corrections due to vaporization were not applied due to the lack of required vapor pressure and thermal expansivity data. Furthermore, we measured directly the isobaric heat capacities per molar volume for aqueous I-propanol as well as 2-butoxyethanol by differential scanning calorimetry up to 120 degrees C at 3 atm. We then took one more temperature derivative of the respective heat capacity data. The resulting third derivative quantities from the former data showed step-type anomalies, while those from the latter negative peak-type anomalies. The loci of these anomalous points seem to point to about 70 degrees C at infinite dilution.},
	keywords = {25-DEGREES-C, AQUEOUS 2-BUTOXYETHANOL, density, FLUCTUATION, METHANOL, MIXING SCHEME, PARTIAL MOLAR VOLUMES, pressure, TRANSITION, WATER-RICH REGION},
	isbn = {1520-6106},
	url = {<Go to ISI>://000265529900029},
	author = {Koga,Yoshikata and Westh, P. and Moriya, Y. and Kawasaki, K. and Atake, T.}
}
@article {2620,
	title = {Structural and dynamical properties of ionic liquids: The influence of charge location},
	journal = {Journal of Chemical Physics},
	volume = {130},
	number = {10},
	year = {2009},
	note = {ISI Document Delivery No.: 420IFTimes Cited: 8Cited Reference Count: 31Spohr, H. V. Patey, G. N.},
	month = {Mar},
	pages = {11},
	type = {Article},
	abstract = {The properties of ionic liquids depend on the chemical structure of the constituent ions. An important difference between molten inorganic salts and room temperature ionic liquids (RTILs) is that in RTILs the charge is frequently not located at the center of mass. This paper describes a molecular dynamics investigation of the influence of charge location on the structure and transport properties of ionic liquids. The model considered consists of univalent spherical ions with the cation charge moved away from its center of mass. It is shown that the charge location has an important influence on the liquid properties. As the charge is moved off center, the electrical conductivity initially increases, and the shear viscosity decreases. However, when the charge exceeds a certain displacement, this behavior is reversed. With further charge displacement, the conductivity decreases sharply and the viscosity increases rapidly. This behavior reversal can be traced to the formation of directional ion pairs that are present in sufficient numbers, and have lifetimes sufficiently long to strongly influence the liquid properties. We suggest that the influence of directional ion pairing can explain what appear to be anomalously low conductivities and high viscosities observed for some RTILs. The rotational and reorientational motions of the cations are examined, and shown to be strongly influenced by ion-pair formation when the charge is far off center. The temperature dependence of the transport properties is considered for selected systems, and deviations from Arrhenius behavior are found to be most important for the conductivity. Based on our results, this possibly indicates that directional ion pairs create an additional "barrier" to charge transport in some ionic liquids.},
	keywords = {ANION, DIFFUSION, electrical conductivity, HYDROGEN-BONDS, liquid metals, liquid structure, liquid theory, molecular dynamics method, MOLECULAR-DYNAMICS, PHYSICOCHEMICAL PROPERTIES, pressure, TEMPERATURE, TRANSPORT-PROPERTIES, VISCOSITIES, VISCOSITY},
	isbn = {0021-9606},
	url = {<Go to ISI>://000264281800024},
	author = {Spohr, H. V. and Patey, G. N.}
}
@article {2258,
	title = {Structural and dynamical properties of ionic liquids: The influence of ion size disparity},
	journal = {Journal of Chemical Physics},
	volume = {129},
	number = {6},
	year = {2008},
	note = {ISI Document Delivery No.: 338FDTimes Cited: 10Cited Reference Count: 28Spohr, H. V. Patey, G. N.},
	month = {Aug},
	pages = {8},
	type = {Article},
	abstract = {The influence of ion size disparity on structural and dynamical properties of ionic liquids is systematically investigated employing molecular dynamics simulations. Ion size ratios are varied over a realistic range (from 1:1 to 5:1) while holding other important molecular and system parameters fixed. In this way we isolate and identify effects that stem from size disparity alone. In strongly size disparate systems the larger species (cations in our model) tend to dominate the structure; the anion-anion distribution is largely determined by anion-cation correlations. The diffusion coefficients of both species increase, and the shear viscosity decreases with increasing size disparity. The influence of size disparity is strongest up to a size ratio of 3:1, then decreases, and by 5:1 both the diffusion coefficients and viscosity appear to be approaching limiting values. The conventional Stokes-Einstein expression for diffusion coefficients holds reasonably well for the cations but fails for the smaller anions as size disparity increases likely due to the neglect of strong anion-cation correlations. The electrical conductivity is not a simple monotonic function of size disparity; it first increases up to size ratios of 2:1, remains nearly constant until 3:1, then decreases such that the conductivities of the 1:1 and 5:1 systems are similar. This behavior is traced to the competing influences of ion diffusion (enhancing) and ion densities (reducing) on conductivities at constant packing fraction. The temperature dependence of the transport properties is examined for the 1:1 and 3:1 systems. In accord with experiment, the temperature dependence of all transport properties is well represented by the Vogel-Fulcher-Tammann equation. The dependence of the diffusion coefficients on the temperature/viscosity ratio is well described by the fractional Stokes-Einstein relation D proportional to(T/eta)(beta) with beta approximate to 0.8, consistent with the exponent observed for many molten inorganic salts.},
	keywords = {MOLECULAR-DYNAMICS, PHYSICOCHEMICAL PROPERTIES, pressure, SIMULATION, TRANSPORT-PROPERTIES},
	isbn = {0021-9606},
	url = {<Go to ISI>://000258490600052},
	author = {Spohr, H. V. and Patey, G. N.}
}
@article {1389,
	title = {Behavior of interacting species in capillary electrophoresis described by mass transfer equation},
	journal = {Analytical Chemistry},
	volume = {78},
	number = {6},
	year = {2006},
	note = {ISI Document Delivery No.: 025ZYTimes Cited: 9Cited Reference Count: 30},
	month = {Mar},
	pages = {1832-1840},
	type = {Article},
	abstract = {Affinity capillary electrophoresis (ACE) has been used to estimate thermodynamic constants of binding interactions with linear or nonlinear regression methods. The accuracy of this approach relies heavily on the binding interaction mechanism, which is controlled by both the nature of the interaction and the experimental conditions. The development of a highly efficient computer-simulated ACE system makes it possible to demonstrate the detailed behavior of any interacting species of a given interaction under any conditions. The order of the mobilities of the complex and the two binding species in their free forms is a key factor to determine what molecules in what locations of the column are involved in the interaction, and the peak shape resulting from such interactions, of a given ACE experiment. In this paper and the supporting materials, 18 scenarios in 6 different combinations of migration orders of the free analyte, free additive, and complex formed are studied by a computer simulation program based on the mass transfer equation. From the study of these situations, we conclude high additive concentration (ensuring high capacity factor) and low analyte concentration (ensuring fast fill-in of the free additive in the analyte plug) are crucial for obtaining accurate results when using the regression methods. On the other hand, the approach to estimate binding constants with computer simulation can be much more accurate as long as accurate and efficient simulation models can be developed, especially when the ratio of the additive and analyte concentrations is not large enough.},
	keywords = {BINDING CONSTANTS, CHROMATOGRAPHY, DISPERSION, EFFICIENCY, ERROR PROPAGATION, MONTE-CARLO-SIMULATION, pressure, RECTANGULAR HYPERBOLAE, SEPARATIONS, ZONE-ELECTROPHORESIS},
	isbn = {0003-2700},
	url = {<Go to ISI>://000236307700015},
	author = {Fang, N. and Chen, D. D. Y.}
}
@article {849,
	title = {Determination of shapes and maximums of analyte peaks based on solute mobilitiess in capillary electrophoresis},
	journal = {Analytical Chemistry},
	volume = {76},
	number = {6},
	year = {2004},
	note = {ISI Document Delivery No.: 803IQTimes Cited: 11Cited Reference Count: 28},
	month = {Mar},
	pages = {1708-1714},
	type = {Article},
	abstract = {In capillary electrophoresis, the relative orders of mobilities of analyte, additive, and the complex formed determine the analyte peak shape in a way similar to the way the binding isotherms determine the peak shapes in chromatography. The three mobilities allow six possible orders; each produces a characteristic peak shape in CE. Equations describing the analyte migration in a CE system with the presence of mobility-changing additives can be implemented into computer programs to predict the migration times of the analyte peak maximums, and the predicted migration times agree well with the experimental results.},
	keywords = {DISPERSION, DYNAMIC COMPLEXATION, FLOW, MIGRATION BEHAVIOR, NUMERICAL-SIMULATION, pressure, QUANTITATIVE DESCRIPTION, SEPARATIONS, ZONE-ELECTROPHORESIS},
	isbn = {0003-2700},
	url = {<Go to ISI>://000220225200023},
	author = {Fang, N. and Ting, E. and Chen, D. D. Y.}
}
@article {4969,
	title = {Vasodilator effects of organotransition-metal nitrosyl complexes, novel nitric oxide donors},
	journal = {Journal of Cardiovascular Pharmacology},
	volume = {35},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 270ABTimes Cited: 26Cited Reference Count: 14},
	month = {Jan},
	pages = {73-77},
	type = {Article},
	abstract = {Nitrovasodilators cause endothelium-independent relaxation of blood vessels by generating nitric oxide (NO). We examined the relaxation and depressor effects of two organotransition-metal nitrosyl complexes, CpCr(NO)(2)Cl and CpMo(NO)(2)Cl, relative to those of the prototypal nitrovasodilators, nitroglycerin, and sodium nitroprusside (SNP), in phenylephrine-preconstricted aortic rings and conscious, unrestrained rats. CpCr(NO)(2)Cl, CpMo(NO)(2)Cl, nitroglycerin and SNP caused dose-dependent relaxation of aortic rings at maximal responses (E-max) of -118 +/- 4, -113 +/- 4, -104 +/- 1, and -128 +/- 5\% and EC50 of 0.14 +/- 0.04, 22 +/- 4, 1.23 +/- 0.65, and 0.063 +/- 0.013 mu M, respectively. The dose-response curve of CpCr(NO)(2)Cl was displaced to the right by hemoglobin, as well as methylene blue, showing involvement of the NO/cGMP pathway. Unlike nitroglycerin, preexposure for 1 h to CpCr(NO)(2)Cl did not alter subsequent relaxation response to the compound, Intravenous bolus injections of CpCr(NO)(2)Cl, CpMo(NO)(2)Cl, nitroglycerin, and SNP caused dose-dependent decreases in MAP with E-max of -42 +/- 2, -51 +/- 8, -56 +/- 6, and -58 +/- 2 mm Hg and EC50 of 0.041 +/- 0.010, 13 +/- 4, 1.6 +/- 0.4, and 0.037 +/- 0.004 mu mol/kg, respectively. These results show that CpCr(NO)(2)Cl and CpMo(NO)(2)Cl are efficacious nitrovasodilators in vitro and in vivo.},
	keywords = {BLOOD, cyanide, ISOLATED TAIL ARTERY, metal-nitrosyl complexes, nitric oxide, nitroglycerin, nitrovasodilator, pressure, RAT AORTA, relaxation, RELEASE, sodium nitroprusside (SNP), SODIUM-NITROPRUSSIDE},
	isbn = {0160-2446},
	url = {<Go to ISI>://000084512200009},
	author = {Wang, Y. X. and Legzdins,Peter and Poon, J. S. and Pang, C. C. Y.}
}
@article {4220,
	title = {A simple model of spin transitions in polymeric materials},
	journal = {Journal of Physics-Condensed Matter},
	volume = {10},
	number = {48},
	year = {1998},
	note = {ISI Document Delivery No.: 150QPTimes Cited: 1Cited Reference Count: 18},
	month = {Dec},
	pages = {10909-10917},
	type = {Article},
	abstract = {Recent experiments have-shown that first-order spin transitions can occur in polymeric Fen compounds. In such materials the metal ions are linked by ligand groups to form polymeric chains. Existing theories of the spin transition in crystalline materials are discussed, but we argue that the physical justification of these theories may be inappropriate for polymeric compounds. We describe a possible mechanism in which local strain in the ligand network can drive the transition. A model Hamiltonian is presented and solved and the effects of pressure and dopant concentration on the spin transition are investigated. We also point but that the model describes many of the effects observed in experiments on crystalline materials.},
	keywords = {COMPLEXES, FIELD, IRON II, pressure, T-5(2) TRANSITION, THERMAL HYSTERESIS},
	isbn = {0953-8984},
	url = {<Go to ISI>://000077677000012},
	author = {Camp, P. J. and Patey, G. N.}
}
@article {3723,
	title = {Normalized fluctuations, H2O vs n-hexane: Site-correlated percolation},
	journal = {Journal of Chemical Physics},
	volume = {105},
	number = {5},
	year = {1996},
	note = {ISI Document Delivery No.: UZ525Times Cited: 20Cited Reference Count: 49},
	month = {Aug},
	pages = {2028-2033},
	type = {Article},
	abstract = {Entropy, volume and the cross fluctuations were normalized to the average volume of a coarse grain with a fixed number of molecules, within which the local and instantaneous value of interest is evaluated. Comparisons were made between liquid H2O and n-hexane in the range from -10 degrees C to 120 degrees C and from 0.1 MPa to 500 MPa. The difference between H2O and n-hexane in temperature and pressure dependencies of these normalized fluctuations was explained in terms of the site-correlated percolation theory for H2O. In particular, the temperature increase was confirmed to reduce the hydrogen bond probability, while the pressure appeared to have little effect on the hydrogen bond probability. According to the Le Chatelier principle, however, the putative formation of {\textquoteright}{\textquoteright}ice-like{\textquoteright}{\textquoteright} patches at low temperatures due to the site-correlated percolation requirement is retarded by pressure increases. Thus, only in the limited region of low pressure (<300 MPa) and temperature (<60 degrees C), the fluctuating ice-like patches are considered to persist. (C) 1996 American Institute of Physics.},
	keywords = {2 KINDS, AQUEOUS 2-BUTOXYETHANOL, density, H-BONDS, HEAVY-WATER, LIQUID WATER, mixing, MOLECULAR-DYNAMICS, pressure, SCHEME, TEMPERATURES},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1996UZ52500029},
	author = {Koga,Yoshikata and Westh, P. and Sawamura, S. and Taniguchi, Y.}
}
@article {3207,
	title = {CHEBYSHEV PSEUDOSPECTRAL MULTIDOMAIN TECHNIQUE FOR VISCOUS-FLOW CALCULATION},
	journal = {Computer Methods in Applied Mechanics and Engineering},
	volume = {118},
	number = {1-2},
	year = {1994},
	note = {ISI Document Delivery No.: PG428Times Cited: 15Cited Reference Count: 28},
	month = {Sep},
	pages = {47-61},
	type = {Article},
	abstract = {A novel Chebyshev pseudospectral multi-domain technique is introduced for the numerical solution of the Navier-Stokes equations in the primitive variable formulation. Careful consideration is given to the proper interface condition in the multi-domain method, which decomposes the solution domain into subdomains by overlapping one grid point. A finite difference approximation is used for the time discretization which transforms the system to a set of coupled equations which is then solved by an efficient computational boundary (CB) method. In the CB method, the pressure (Neumann) boundary conditions are simply obtained by re-arranging the discrete algebraic equations resulting from Chebyshev pseudospectral multi-domain approximation for the space variables. To demonstrate the effectiveness of this technique, we present some accurate computational results for calculating the driven cavity flows with Re up to 10 000 and for the flow past a circular cylinder with Re up to 100. The results for both applications are in good agreement with those of previous researchers.},
	keywords = {CIRCULAR-CYLINDER, ELEMENT METHOD, INCOMPRESSIBLE FLOWS, Navier-Stokes equations, pressure},
	isbn = {0045-7825},
	url = {<Go to ISI>://A1994PG42800004},
	author = {Yang, H. H. and Shizgal, B.}
}
