@article {2418,
	title = {Vapour-liquid phase transition of dipolar particles},
	journal = {Molecular Physics},
	volume = {107},
	number = {4-6},
	year = {2009},
	note = {ISI Document Delivery No.: 448EATimes Cited: 5Cited Reference Count: 54Ganzenmueller, Georg Patey, G. N. Camp, Philip J.},
	pages = {403-413},
	type = {Article},
	abstract = {The question of whether a vapour-liquid phase transition exists in systems of particles with purely dipolar interactions is examined. New Monte Carlo simulation results are presented for the dipolar Yukawa hard sphere (DYHS) fluid with very small values of the attractive Yukawa well depth, almost two orders of magnitude smaller than the characteristic dipolar interaction energy. In this way, it is possible to approach the dipolar hard sphere (DHS) limit. It is found that phase separation is not observable beyond a critical value of the Yukawa energy parameter, even though in thermodynamic and structural terms, the DYHS and DHS systems are very similar. It is suggested that either some very subtle physics distinguishes the DYHS and DHS systems, or the observation of a phase transition in DHSs is precluded by finite-size effects.},
	keywords = {BEHAVIOR, COEXISTENCE, dipolar hard spheres, FERROFLUIDS, FLUIDS, HARD-SPHERES, Monte Carlo simulation, MONTE-CARLO, ORDER, SIMULATION, SYSTEM, THERMODYNAMICS, vapour-liquid transition},
	isbn = {0026-8976},
	url = {<Go to ISI>://000266244700014},
	author = {Ganzenmuller, G. and Patey, G. N. and Camp, P. J.}
}
@article {2333,
	title = {Dipole excitation of ions in linear radio frequency quadrupole ion traps with added multipole fields},
	journal = {International Journal of Mass Spectrometry},
	volume = {275},
	number = {1-3},
	year = {2008},
	note = {ISI Document Delivery No.: 338OVTimes Cited: 1Cited Reference Count: 35Zhao, XianZhen Douglas, D. J.},
	month = {Aug},
	pages = {91-103},
	type = {Article},
	abstract = {Ion motion with auxiliary dipole excitation and collisional damping in a linear radiofrequency quadrupole ion trap incorporating small amounts of even higher order multipoles is studied analytically. The ion motion is modeled in a pseudopotential that is mostly quadratic with small amounts of higher spatial harmonics. Ion motion along x and y axes is characterized by two uncoupled forced and damped anharmonic oscillator equations. A multiple time scales method is used to solve the equations of motion of ions with a first order perturbation Correction. Analytical relations between the oscillation amplitudes at steady state (the stationary amplitudes) and excitation frequency are calculated. The frequency response Curves show that in some cases bistable behavior might be obtained, i.e., there are two stable stationary amplitudes for a given excitation frequency. Crown Copyright (C) 2008 Published by Elsevier B.V. All rights reserved.},
	keywords = {BOUNDARY, higher order multipole, ion excitation, linear ion trap, MASS-SPECTROMETER, MOTION, nonlinear, OCTOPOLE FIELD, PAUL TRAPS, RESONANCE, RESONANCE EJECTION, SCAN, SIMULATION},
	isbn = {1387-3806},
	url = {<Go to ISI>://000258518200011},
	author = {Zhao, X. Z. and Douglas, D. J.}
}
@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 {1349,
	title = {Nonmechanical protein can have significant mechanical stability},
	journal = {Angewandte Chemie-International Edition},
	volume = {45},
	number = {4},
	year = {2006},
	note = {ISI Document Delivery No.: 004RFTimes Cited: 30Cited Reference Count: 44},
	pages = {642-645},
	type = {Article},
	keywords = {ADHESION, cell, DISULFIDE BONDS, DYNAMICS, ELASTICITY, mechanical properties, microscopy, MOLECULE FORCE-SPECTROSCOPY, protein unfolding, resistance, scanning probe microscopy, SIMULATION, SINGLE PROTEIN, single-molecule studies, TITIN IMMUNOGLOBULIN DOMAINS},
	isbn = {1433-7851},
	url = {<Go to ISI>://000234769200026},
	author = {Cao, Y. and Lam, C. and Wang, M. J. and Li, H. B.}
}
@article {1521,
	title = {Why tert-butyl alcohol associates in aqueous solution but trimethylamine-N-oxide does not},
	journal = {Journal of Physical Chemistry B},
	volume = {110},
	number = {21},
	year = {2006},
	note = {ISI Document Delivery No.: 046XRTimes Cited: 14Cited Reference Count: 41},
	month = {Jun},
	pages = {10514-10518},
	type = {Article},
	abstract = {In dilute aqueous solution, tert-butyl alcohol (TBA) tends to aggregate but trimethylamine-N-oxide ( TMAO) does not. Given that both molecules have very similar geometry with hydrophobic and hydrophilic groups, it is interesting to ask why they behave so differently in aqueous solution. To explore this question, we use molecular dynamics simulations to study two models representing TBA and TMAO that differ essentially only in their electrostatic properties. It is shown that this difference is sufficient to give the different solution behavior. Furthermore, the principal difference identified is that the hydrophilic group of TMAO ( the oxygen) interacts on average much more strongly with water than the corresponding group ( the hydroxyl) of TBA. A hydrogen-bond analysis shows that water-TBA and water-TMAO hydrogen bonds are similar in number, but that the hydrogen-bond energy is much more negative for water-TMAO. In all likelihood, this accounts for the different behavior in dilute aqueous solution.},
	keywords = {BINARY-MIXTURES, CLATHRATE HYDRATE FORMATION, ELECTROLYTE SOLUTIONS, HYDROGEN-BOND DYNAMICS, HYDROPHOBIC INTERACTIONS, LIGHT-SCATTERING, LIQUID, MOLECULAR-DYNAMICS, SIMULATION, WATER MIXTURES},
	isbn = {1520-6106},
	url = {<Go to ISI>://000237844900046},
	author = {Paul, S. and Patey, G. N.}
}
@article {1259,
	title = {Colloid-induced structure in liquid crystal media},
	journal = {Journal of Chemical Physics},
	volume = {122},
	number = {12},
	year = {2005},
	note = {ISI Document Delivery No.: 915HDTimes Cited: 7Cited Reference Count: 26},
	month = {Mar},
	pages = {8},
	type = {Article},
	abstract = {The structural perturbations induced by colloidal particles immersed in a model nematic subjected to an external field are calculated employing integral equation methods. Maps of the density-orientational distribution about a colloidal particle are obtained, and these provide a microscopic picture of the colloid{\textquoteright}s nematic coat. We focus on colloidal particles that favor homeotropic anchoring, but planar anchoring cases are also considered. The range and structure of the nematic coat is shown to be significantly influenced by the nature of the anchoring, the size of the colloidal particle, the range and strength of the colloid-nematogen interaction, and the external field strength. All of these factors are discussed.},
	keywords = {FIELD, FLUIDS, INTEGRAL-EQUATION THEORY, PHASE, SIMULATION, SPHERICAL-PARTICLE, TOPOLOGICAL DEFECTS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000228287900062},
	author = {Sokolovska, T. G. and Sokolovskii, R. O. and Patey, G. N.}
}
@article {1200,
	title = {Ion excitation in a linear quadrupole ion trap with an added octopole field},
	journal = {Journal of the American Society for Mass Spectrometry},
	volume = {16},
	number = {6},
	year = {2005},
	note = {ISI Document Delivery No.: 928AZTimes Cited: 17Cited Reference Count: 32},
	month = {Jun},
	pages = {835-849},
	type = {Article},
	abstract = {Modeling of ion motion and experimental investigations of ion excitation in a linear quadrupole trap with a 4 \% added octopole field are described. The results are compared with those obtained with a conventional round rod set. Motion in the effective potential of the rod set can explain many of the observed phenomena. The frequencies of ion oscillation in the x and y directions shift with amplitude in opposite directions as the amplitudes of oscillation increase. Excitation profiles for ion fragmentation become asymmetric and in some cases show bistable behavior where the amplitude of oscillation suddenly jumps between high and low values with very small changes in excitation frequency. Experiments show these effects. Ions are injected into a linear trap, stored, isolated, excited for MS/MS, and then mass analyzed in a time-of-flight mass analyzer. Frequency shifts between the x and y motions are observed, and in some cases asymmetric excitation profiles and bistable behavior are observed. Higher MS/MS efficiencies are expected when an octopole field is added. MS/MS efficiencies ((2) collision gas) have been measured for a conventional quadrupole rod set and a linear ion trap with a 4 \% added octopole field. Efficiencies are chemical compound dependent, but when an octopole field is added, efficiencies can be substantially higher than with a conventional rod set, particularly at pressures of 1.4 X 10(-4) torr or less. (c) 2005 American Society for Mass Spectrometry.},
	keywords = {EJECTION, MASS-SPECTROMETER, OF-FLIGHT SYSTEM, PAUL TRAP, RESONANT EXCITATION, SCAN, SIMULATION},
	isbn = {1044-0305},
	url = {<Go to ISI>://000229244800004},
	author = {Michaud, A. L. and Frank, A. J. and Ding, C. and Zhao, X. Z. and Douglas, D. J.}
}
@article {1040,
	title = {Laser-light-scattering study of internal motions of polymer chains grafted on spherical latex particles},
	journal = {Journal of Physical Chemistry B},
	volume = {108},
	number = {48},
	year = {2004},
	note = {ISI Document Delivery No.: 875JUTimes Cited: 6Cited Reference Count: 35},
	month = {Dec},
	pages = {18479-18484},
	type = {Article},
	abstract = {Using atom-transfer radical polymerization, we have prepared core-shell particles by grafting thermally sensitive poly(N-isopropylacrylamide) (PNIPAM) chains on a spherical polystyrene latex core (with a radius of similar to287 nm) via the "grafting-from" approach. As the temperature increases from 25 degreesC to 35 degreesC, the PNIPAM shell shrinks from a thickness of 625 nm to 110 nm and the chain density near the core increases from 7.3 x 10(-3) g/cm(3) to 7.2 x 10(-2) g/cm(3). Using such core-shell particles, we have, for the first time, been able to study dynamics of long chains anchored on a particle in dilute dispersion by laser-light scattering. Our results showed that, besides the translational diffusion of the particle as a whole, there also exists an additional slow relaxation mode that is only observable at larger scattering vectors (q),which are presumably related to internal motions of the shell. In the fully swollen state, the relaxation rate of the slow motion (<Gamma>(slow)) is insensitive to the observation length (1/q); however, its contribution to the scattering intensity (A(slow)) increases as q increases. In the shrunken state, <Gamma>(slow) slightly decreases as q increases. <Gamma>(slow) can be scaled to the shell thickness (<L>(brush)) as <Gamma>(slow) proportional to <L>(alpha)(brush), with alpha = -2.5 +/- 0.2, which is smaller than the predicated value of 3.},
	keywords = {AQUEOUS ATRP, BRUSHES, CONFORMATION, DYNAMICS, GLOBULE TYPE TRANSITIONS, INTERFACE, LAYERS, MODEL, POLY(N-ISOPROPYLACRYLAMIDE), SIMULATION},
	isbn = {1520-6106},
	url = {<Go to ISI>://000225417200015},
	author = {Yang, C. and Kizhakkedathu, J. N. and Brooks, D. E. and Jin, F. and Wu, C.}
}
@article {738,
	title = {Direct determination of polycyclic aromatic hydrocarbons in solid matrices using laser desorption/laser photoionization ion trap mass spectrometry},
	journal = {Journal of the American Society for Mass Spectrometry},
	volume = {14},
	number = {6},
	year = {2003},
	note = {ISI Document Delivery No.: 684BJTimes Cited: 8Cited Reference Count: 48},
	month = {Jun},
	pages = {562-570},
	type = {Article},
	abstract = {The development and characterization of a new instrument for solid sampling which couples IR laser desorption followed by UV laser photo-ionization and analysis using an ion trap mass spectrometer has been investigated. For calibration, a new type of solid sample preparation involving activated charcoal as the solid substrate was used. This solid sample provided a steady signal for several thousand laser shots, which allowed optimization of the experimental procedure. It was found that both the IR and UV intensity and the delay between them play an important role in both the magnitude and type of signals observed. A method of gas phase accumulation with multiple laser shots was examined. Finally, this technique was demonstrated to be effective in providing direct qualitative information. for N.I.S.T. SRM 1944 river sediment sample with no sample pre-treatment. (J Am Soc Mass Spectrom 2003,14,562-570) (C) 2003 American Society for Mass Spectrometry.},
	keywords = {CONTAMINATED SOILS, ENVIRONMENT, FLUORESCENCE, GAS-CHROMATOGRAPHY, IONIZATION DETECTION, MULTIPHOTON IONIZATION, ORGANIC-SURFACE ANALYSIS, SIMULATION, SPECTROSCOPY, THERMAL-DESORPTION},
	isbn = {1044-0305},
	url = {<Go to ISI>://000183185300002},
	author = {Specht, A. A. and Blades, M. W.}
}
@article {620,
	title = {Molecular interaction in capillary electrophoresis},
	journal = {Current Opinion in Biotechnology},
	volume = {14},
	number = {1},
	year = {2003},
	note = {ISI Document Delivery No.: 645XTTimes Cited: 37Cited Reference Count: 22},
	month = {Feb},
	pages = {126-130},
	type = {Review},
	abstract = {At the present time, affinity capillary electrophoresis is a well-established method for the measurement of binding constants involving 1:1 interactions. Many recent applications of this technique have illustrated its versatility. If affinity capillary electrophoresis is to be widely applied to the study of all types of interactions it is imperative that we consider that higher order interactions may be present. Applying proper equations or developing new models appropriate to the description of such systems is essential to obtaining reliable binding information.},
	keywords = {ANALYTE MIGRATION BEHAVIOR, BINDING, CONSTANTS, ERROR PROPAGATION, HUMAN SERUM-ALBUMIN, MONTE-CARLO, RANGE, RECTANGULAR HYPERBOLAE, SIMULATION},
	isbn = {0958-1669},
	url = {<Go to ISI>://000181006300018},
	author = {Galbusera, C. and Chen, D. D. Y.}
}
@article {453,
	title = {Dielectric relaxation of chained ferrofluids},
	journal = {Journal of Chemical Physics},
	volume = {116},
	number = {15},
	year = {2002},
	note = {ISI Document Delivery No.: 537PGTimes Cited: 13Cited Reference Count: 18},
	month = {Apr},
	pages = {6731-6737},
	type = {Article},
	abstract = {Molecular and Brownian dynamics simulations are used to investigate the frequency-dependent dielectric relaxation of ferrofluids, with the objective of identifying features characteristic of dipolar chain formation at low densities. It is shown that the presence of chains gives rise to a high frequency band associated with the vibrational motion of dipoles within the chains. This band serves as a "signature" of association and is not present in dipolar fluids at higher, liquid-like densities. A simple theory that traps the basic features of the relaxation behavior is also presented. (C) 2002 American Institute of Physics.},
	keywords = {FLUIDS, PHASE, SCATTERING, SIMULATION, SPHERES},
	isbn = {0021-9606},
	url = {<Go to ISI>://000174767200039},
	author = {Murashov, V. V. and Camp, P. J. and Patey, G. N.}
}
@article {366,
	title = {Influence of the 6th and 10th spatial harmonics on the peak shape of a quadrupole mass filter with round rods},
	journal = {Rapid Communications in Mass Spectrometry},
	volume = {16},
	number = {15},
	year = {2002},
	note = {ISI Document Delivery No.: 578QXTimes Cited: 32Cited Reference Count: 32},
	pages = {1425-1431},
	type = {Article},
	abstract = {The influence of the ratio of the rod radius, r, to field radius, r(0), on the peak shape for a linear quadrupole mass filter constructed with round rods has been investigated. The expansion of the potential in multipoles, phi(N),Phi(x,y)= Sigma(N=0)(infinity)A(N)phi(N)/r(0)(N), has been considered, and the peak shape and resolution have been determined by numerical calculation of ion trajectories in quadrupoles with different ratios, r/r(0). Geometries that make the dodecapole term (A(6)) zero (r/(0) = 1.14511) do not give the best performance because the contribution of the 20-pole term, A(10), must be considered. The optimum ratio is r/r(0) approximate to 1.13. With this ratio the dodecapole term (A(6)) is ca. 1 x 10(-3), but its effects are partially compensated by the A(10) term which has similar magnitude, but opposite sign. Copyright (C) 2002 John Wiley Sons, Ltd.},
	keywords = {2ND, ION-TRAP, REGION, SIMULATION},
	isbn = {0951-4198},
	url = {<Go to ISI>://000177131400003},
	author = {Douglas, D. J. and Konenkov, N. V.}
}
@article {4779,
	title = {Observation of higher order quadrupole excitation frequencies in a linear ion trap},
	journal = {Journal of the American Society for Mass Spectrometry},
	volume = {11},
	number = {11},
	year = {2000},
	note = {ISI Document Delivery No.: 367WRTimes Cited: 17Cited Reference Count: 13},
	month = {Nov},
	pages = {1016-1022},
	type = {Article},
	abstract = {{The resonant frequencies for quadrupole excitation of ions confined with a buffer gas in a linear quadrupole ion trap with Mathieu parameters a = 0 and q approximate to 0.36 have been measured. The resonances are predicted to occur at angular frequencies omega (K)(n) given by omega (K)(n) = (Omega /K)\n + beta\ without the presence of a buffer gas where Omega is the angular frequency of the trapping radio frequency},
	keywords = {CLOUD, PAUL TRAP, RESONANCE EXCITATION, SIMULATION},
	isbn = {1044-0305},
	url = {<Go to ISI>://000090084900011},
	author = {Collings, B. A. and Douglas, D. J.}
}
@article {4882,
	title = {Structure formation in dipolar fluids driven by rotating fields},
	journal = {Journal of Chemical Physics},
	volume = {112},
	number = {22},
	year = {2000},
	note = {ISI Document Delivery No.: 319MVTimes Cited: 9Cited Reference Count: 18},
	month = {Jun},
	pages = {9828-9833},
	type = {Article},
	abstract = {The influence of rotating fields on strongly interacting dipolar fluids is investigated using molecular dynamics and Brownian dynamics simulations. Both one-component and two-component systems are considered. It is shown that under certain conditions rotating fields can induce spatial layering in these systems. This behavior is similar to that recently observed in experimental studies of electrorheological and magnetorheological fluids. The binary mixture results are particularly interesting. It is shown that components that differ only in their moments of inertia can be separated by adjusting the frequency of the applied field. (C) 2000 American Institute of Physics. [S0021-9606(00)50822-8].},
	keywords = {BIAXIAL FIELD, COMPOSITES, DROPLET, DYNAMICS, MAGNETIC-FIELD, SIMULATION},
	isbn = {0021-9606},
	url = {<Go to ISI>://000087346500019},
	author = {Murashov, V. V. and Patey, G. N.}
}
@article {4645,
	title = {A critical investigation of the effects of the radio frequency potential on the trapping of externally injected ions in ion trap mass spectrometry},
	journal = {Rapid Communications in Mass Spectrometry},
	volume = {13},
	number = {12},
	year = {1999},
	note = {ISI Document Delivery No.: 209HNTimes Cited: 9Cited Reference Count: 46},
	pages = {1079-1087},
	type = {Article},
	abstract = {The sensitivity of all ion trap mass spectrometry (ITMS) methods is dependent on the trapping efficiency of the instrument. For ITMS instruments utilizing external ion sources, such as laser desorption, trapping efficiency is known to depend on the phase and amplitude of the radio frequency (RF) potential applied to the ring electrode at the time of ion introduction. It is remarkable that, in a considerable body of literature, no consensus exists regarding the effects of these parameters on the efficacy of trapping externally generated ions, In this paper, a summary of the literature is presented in order to highlight significant discrepancies. New laser desorption ion trap mass spectrometry (LD-ITMS) data are also presented, from which conclusions are drawn in our effort to clarify some of the confusion. Copyright (C) 1999 John Wiley \& Sons, Ltd.},
	keywords = {DESORBED IONS, FIELDS, LASER-DESORPTION IONIZATION, OF-FLIGHT DEVICE, QUISTOR, SAMPLES, SIMULATION, STORE},
	isbn = {0951-4198},
	url = {<Go to ISI>://000081042300001},
	author = {Robb, D. B. and Blades, M. W.}
}
@article {4677,
	title = {Intermolecular potentials in liquid crystals: Comparison between simulations and NMR experiments},
	journal = {International Journal of Modern Physics C},
	volume = {10},
	number = {2-3},
	year = {1999},
	note = {ISI Document Delivery No.: 222HPTimes Cited: 12Cited Reference Count: 21Meeting on Recent Developments in the Computer Simulations of Liquid CrystalsJUN 18, 1998ERICE, ITALY},
	month = {May},
	pages = {403-413},
	type = {Proceedings Paper},
	abstract = {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 long-range interactions are assumed to be minimized, the models for short-range interactions which best fit NMR experimental solute order parameters also best fit solute order parameters from MC simulations of hard ellipsoids. This is taken as an indication that in this special mixture the intermolecular potential is dominated by short-range forces. However, for liquid crystals where long-range interactions are important, simulations of hard ellipsoids with point quadrupoles cannot reproduce even the gross effects observed with experimental NMR data.},
	keywords = {anisotropic intermolecular force, ELECTRIC-DIPOLE INTERACTIONS, interaction, liquid crystal, MOLECULES, Monte Carlo, MONTE-CARLO SIMULATIONS, NEMATIC SOLVENTS, nuclear magnetic resonance experiment, ORDER, ORIENTATIONAL, quadrupole interaction, SHAPE, SHORT-RANGE, SIMULATION, SIZE, SOLUTES},
	isbn = {0129-1831},
	url = {<Go to ISI>://000081779000007},
	author = {Syvitski, R. T. and Polson, J. M. and Burnell, E. E.}
}
@article {4498,
	title = {Ion association in model ionic fluids},
	journal = {Physical Review E},
	volume = {60},
	number = {1},
	year = {1999},
	note = {ISI Document Delivery No.: 218KCTimes Cited: 20Cited Reference Count: 22},
	month = {Jul},
	pages = {1063-1066},
	type = {Article},
	abstract = {Monte Carlo simulations are used to investigate the temperature and pressure (density) dependence of ion association in the restricted primitive model. It is shown that at temperatures below the critical temperature T-c the vapor consists almost exclusively of strongly bound ion pairs at or near contact. Significant ion-pair dissociation begins at temperatures very near T-c. This raises the possibility that compositional fluctuations between strongly bound and free lions influence the critical behavior. We note qualitative similarities between the present results and the Kosterlitz-Thouless transition in the two-dimensional Coulomb gas. [S1063-651X(99)03107-4].},
	keywords = {BEHAVIOR, CHARGED, COULOMB GAS, CRITICALITY, CROSSOVER, HARD-SPHERE, LIQUID-VAPOR COEXISTENCE, MONTE-CARLO, PHASE-TRANSITION, RESTRICTED PRIMITIVE MODEL, SIMULATION},
	isbn = {1063-651X},
	url = {<Go to ISI>://000081550900132},
	author = {Camp, P. J. and Patey, G. N.}
}
@article {4516,
	title = {Ion solvation dynamics in water-methanol and water-dimethylsulfoxide mixtures},
	journal = {Journal of Chemical Physics},
	volume = {110},
	number = {22},
	year = {1999},
	note = {ISI Document Delivery No.: 199FFTimes Cited: 50Cited Reference Count: 31},
	month = {Jun},
	pages = {10937-10944},
	type = {Article},
	abstract = {The dynamics of selective ion solvation in water-methanol and water-dimethylsulfoxide (DMSO) systems is investigated using molecular dynamics simulations. The results are compared with earlier work involving simple dipolar models. Solvation response functions, S(t), are used to follow the energetic relaxation, and particle solvation response functions, P(t), introduced in our earlier work, are used to examine the compositional relaxation of the first solvation shell. Despite the presence of hydrogen bonding, the dynamical behavior in water-methanol systems was found to be very similar to that observed for simple Stockmayer solvents. For the water-DMSO mixtures, it was found that the relative sizes and geometries of the solvent species can have a substantial influence on the preferential solvation process. For positively charged solutes in water-DMSO the physical picture does not differ greatly from the water-methanol case. However, for negative solutes the DMSO component shows only a weak response to the charge, and the solvation process consists largely of water molecules moving slowly to the solute through an essentially static DMSO medium. Our results also illustrate that the usual solvation response function, which depends on the total solute-solvent energy, is not a very sensitive probe of selective solvation dynamics. The contribution to the total solute-solvent energy from preferential solvation is very small compared to the contributions from the relatively rapid solvent reorientation and electrostriction processes. The dynamics of selective solvation is evident in species-specific functions but these are not obtained experimentally. The insensitivity of the usual solvation response function has been noticed in recent experimental studies, and an alternative function that appears to be more sensitive to the solvent composition near the solute has been suggested. (C) 1999 American Institute of Physics. [S0021-9606(99)50621-1].},
	keywords = {DIPOLAR LIQUIDS, ELECTRON-TRANSFER, MOLECULAR-DYNAMICS, PICOSECOND, POLAR, SIMULATION, SOLVENT DYNAMICS, TIME-RESOLVED FLUORESCENCE},
	isbn = {0021-9606},
	url = {<Go to ISI>://000080469200035},
	author = {Day, T. J. F. and Patey, G. N.}
}
@article {4663,
	title = {Liquid-vapor coexistence in fluids of dipolar hard dumbbells and spherocylinders},
	journal = {Physical Review E},
	volume = {59},
	number = {3},
	year = {1999},
	note = {ISI Document Delivery No.: 177WFTimes Cited: 29Cited Reference Count: 11Part B},
	month = {Mar},
	pages = {3065-3070},
	type = {Article},
	abstract = {Fluids of dipolar hard spheres are thought to have rather unusual phase behavior in that liquid-vapor equilibrium has not been observed in computer simulations. Recently, McGrother and Jackson [Phys. Rev. Lett. 76, 4183 (1996)] have reported Gibbs ensemble Monte Carlo (GEMC) results for dipolar hard spherocylinders. At the reduced temperature T*=0.12 they report liquid-vapor coexistence for aspect ratios L/D greater than or similar to 0.19, bur no coexistence was found for smaller values. In the present paper we investigate the phase behavior of dipolar hard dumbbells and dipolar hard spherocylinders using both GEMC and grand canonical Monte Carlo methods. For both models at the same reduced temperature we find liquid-vapor coexistence for aspect ratios as low as 0.1. For aspect ratios less than or similar to 0.1, the strong dipolar interactions create severe sampling problems and reliable results cannot be obtained. This is particularly true for the GEMC method and possibly accounts for the disagreement we find with the earlier simulations. [S1063-651X(99)08502-5].},
	keywords = {orientational order, SIMULATION, SPHERES, SYSTEMS},
	isbn = {1063-651X},
	url = {<Go to ISI>://000079233500001},
	author = {Shelley, J. C. and Patey, G. N. and Levesque, D. and Weis, J. J.}
}
@article {4469,
	title = {Mobilities of NO+ drifting in helium: A molecular dynamics study},
	journal = {Journal of Chemical Physics},
	volume = {110},
	number = {23},
	year = {1999},
	note = {ISI Document Delivery No.: 200CHTimes Cited: 10Cited Reference Count: 23},
	month = {Jun},
	pages = {11383-11389},
	type = {Article},
	abstract = {A new molecular dynamics (MD) method is introduced, and used to study NO+ ions drifting in helium under the influence of a uniform electric field. Mobilities, average values of squared velocities, and self-diffusion coefficients parallel and perpendicular to the electric field are reported for two recent ab initio potential surfaces: a coupled cluster singles-doubles with perturbative treatment of triple excitations [CCSD(T)] surface [S. K. Pogrebnya et al., Int. J. Mass Spectrom. Ion Processes 149/150, 207 (1995)] and a MP4SDTQ/6-311 + G(2df, p) surface [L. A. Viehland et al., Chem. Phys. 211, 1 (1996)]. Average values of angular momentum and alignment parameters are also reported and compared. In all cases, no significant differences were found in the calculated values for the two different potential surfaces. Finally, mobility values are compared with experimental measurements [J. A. de Gouw et al., J. Chem. Phys. 105, 10398 (1996)] and good agreement is obtained for both potential surfaces. (C) 1999 American Institute of Physics. [S0021-9606(99)51623-1].},
	keywords = {CONFORMATION, ELECTROSTATIC FIELDS, GAS, ION-MOTION, SIMULATION, TRANSPORT, TUBE},
	isbn = {0021-9606},
	url = {<Go to ISI>://000080521200033},
	author = {Baranowski, R. and Thachuk, M.}
}
@article {4496,
	title = {Orientational order in model dipolar fluids},
	journal = {Physical Review E},
	volume = {60},
	number = {4},
	year = {1999},
	note = {ISI Document Delivery No.: 250XETimes Cited: 10Cited Reference Count: 17Part B},
	month = {Oct},
	pages = {4280-4284},
	type = {Article},
	abstract = {Fluids of hard spheres each carrying two parallel point dipoles have been investigated using constant-volume Monte Carlo computer simulations. The results show that both ferroelectric and antiferroelectric fluid phases can be stabilized at high density and low temperature by dipolar interactions alone, if the separation between the dipoles on each sphere is sufficiently large. A simple lattice calculation provides some insight into the balance between dipole energy and orientational entropy which governs the polarization state. [S1063-651X(99)00610-8].},
	keywords = {HARD-SPHERES, MONTE-CARLO, PHASES, SIMULATION, SYSTEMS},
	isbn = {1063-651X},
	url = {<Go to ISI>://000083414900011},
	author = {Camp, P. J. and Patey, G. N.}
}
@article {4399,
	title = {Kinetic analysis and comparison of uptake, distribution, and excretion of V-48-labeled compounds in rats},
	journal = {Journal of Applied Physiology},
	volume = {84},
	number = {2},
	year = {1998},
	note = {ISI Document Delivery No.: YU964Times Cited: 63Cited Reference Count: 43},
	month = {Feb},
	pages = {569-575},
	type = {Article},
	abstract = {Vanadium has been found to be orally active in lowering plasma glucose levels; thus it provides a potential treatment for diabetes mellitus. Bis(maltolato)oxovanadium(rv) (BMOV) is a well-characterized organovanadium compound that has been shown in preliminary studies to have a potentially useful absorption profile. Tissue distributions of BMOV compared with those of vanadyl sulfate (VS) were studied in Wistar rats by using V-48 as a tracer. In this study, the compounds were administered in carrier-added forms by either oral gavage or intraperitoneal injection. Data analyzed by a compartmental model, by using simulation, analysis, and modeling (i.e., SAAM II) software, showed a pattern of increased tissue uptake with use of V-48-BMOV compared with (VS)-V-48. The highest V-48 concentrations at 24 h after gavage were in bone, followed by kidney and liver. Most ingested V-48 was eliminated unabsorbed by fecal excretion. On average, V-48 concentrations in bone, kidney, and liver 24 h after oral administration of V-48-BMOV were two to three times higher than those of (VS)-V-48, which is consistent with the increased glucose-lowering potency of BMOV in acute glucose lowering compared with VS.},
	keywords = {ADIPOCYTES, analysis, and modeling, BIS(MALTOLATO)OXOVANADIUM(IV), compartmental modeling, diabetes, DISSOCIATION, FERRIC MALTOL, GLUCOSE, INDUCED DIABETIC RATS, INSULIN, insulin mimetic, METABOLISM, MOLYBDENUM, SIMULATION, SMALL-INTESTINE, Software, VANADIUM, VANADYL SULFATE},
	isbn = {8750-7587},
	url = {<Go to ISI>://000071774300025},
	author = {Setyawati, I. A. and Thompson, K. H. and Yuen, V. G. and Sun, Y. and Battell, M. and Lyster, D. M. and Vo, C. and Ruth, T. J. and Zeisler, S. and McNeill, J. H. and Orvig, Chris}
}
@article {3518,
	title = {A CONFIGURATION BIAS MONTE-CARLO METHOD FOR WATER},
	journal = {Journal of Chemical Physics},
	volume = {102},
	number = {19},
	year = {1995},
	note = {ISI Document Delivery No.: QX773Times Cited: 29Cited Reference Count: 24},
	month = {May},
	pages = {7656-7663},
	type = {Article},
	keywords = {CANONICAL ENSEMBLE, CHAIN MOLECULES, CHEMICAL-POTENTIALS, DYNAMICS, SIMULATION},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995QX77300041},
	author = {Shelley, J. C. and Patey, G. N.}
}
@article {2994,
	title = {GROUND-STATE CONFIGURATIONS OF MODEL MOLECULAR CLUSTERS},
	journal = {Journal of Chemical Physics},
	volume = {100},
	number = {3},
	year = {1994},
	note = {ISI Document Delivery No.: MU316Times Cited: 24Cited Reference Count: 32},
	month = {Feb},
	pages = {2213-2219},
	type = {Article},
	abstract = {We have determined the ground state configurations of model molecular dipolar clusters using Monte Carlo simulations. Cluster sizes ranged from N=3 to N=20. The molecular models consisted of spherically symmetric hard sphere or Lennard-Jones interactions, as well as dipole-dipole, dipole-quadrupole, and quadrupole-quadrupole interactions. Molecular polarizability was also included in some calculations. We first found the ground state configurations of dipolar hard sphere clusters, and then systematically increased the quadrupole moment and molecular polarizability from zero up to typical values for small molecules. The relevance of our results to real molecular clusters is discussed.},
	keywords = {COMPUTATIONS, DYNAMICS, HYDROGEN-FLUORIDE CLUSTERS, LENNARD-JONES CLUSTERS, LIQUID, MONTE-CARLO, OPTIMIZATION, SIMULATION, STABILITY},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1994MU31600043},
	author = {Clarke, A. S. and Patey, G. N.}
}
@article {2929,
	title = {DYNAMIC PROPERTIES OF A FERROELECTRIC NEMATIC LIQUID-CRYSTAL},
	journal = {Physical Review E},
	volume = {47},
	number = {4},
	year = {1993},
	note = {ISI Document Delivery No.: KZ507Times Cited: 10Cited Reference Count: 18},
	month = {Apr},
	pages = {2954-2957},
	type = {Note},
	abstract = {Molecular-dynamics simulations are used to investigate the dynamical properties of a ferroelectric nematic liquid crystal. The results are also relevant to electrorheological fluids and to ferrofluids. Translational and rotational diffusion constants parallel and perpendicular to the director are reported and discussed. Dipole-dipole reorientational correlation functions are calculated and compared with theoretical models.},
	keywords = {ANISOTROPY, ELECTROSTATIC SYSTEMS, FLUIDS, MOLECULAR-DYNAMICS, PERIODIC BOUNDARY-CONDITIONS, SIMULATION, VISCOSITY},
	isbn = {1063-651X},
	url = {<Go to ISI>://A1993KZ50700094},
	author = {Wei, D. Q. and Patey, G. N.}
}
@article {2921,
	title = {MOLECULAR-SOLVENT MODEL FOR AN ELECTRICAL DOUBLE-LAYER - ASYMMETRIC SOLVENT EFFECTS},
	journal = {Journal of Physical Chemistry},
	volume = {97},
	number = {49},
	year = {1993},
	note = {ISI Document Delivery No.: ML667Times Cited: 25Cited Reference Count: 36},
	month = {Dec},
	pages = {12909-12918},
	type = {Article},
	abstract = {Previous reference hypernetted-chain theoretical results for electrical double layers using a multipolar solvent with tetrahedral geometry are extended here to a more accurate water model having only C2v symmetry. This model exhibits a net polarization at a flat uncharged surface with the positive end of the dipoles inclined into the fluid; the resulting surface potential is compared with both computer simulation and experimental results for the free surface of liquid water. This model also responds differently to positively and negatively charged surfaces, both with and without electrolyte. This leads to an asymmetry in the differential capacitance of the electrical double layer.},
	keywords = {APPROXIMATION, AQUEOUS-ELECTROLYTE SOLUTIONS, CHARGED SURFACES, HARD-SPHERES, LIQUID VAPOR INTERFACE, MIXTURES, ORIENTATIONAL STRUCTURE, PROPERTIES, SIMULATION, THERMODYNAMIC, WATER},
	isbn = {0022-3654},
	url = {<Go to ISI>://A1993ML66700045},
	author = {Torrie, G. M. and Patey, G. N.}
}
@article {7130,
	title = {THE CRYSTALLIZATION OF ALKALI-HALIDES FROM AQUEOUS-SOLUTION - AN APPLICATION OF DENSITY-FUNCTIONAL THEORY},
	journal = {Journal of Chemical Physics},
	volume = {95},
	number = {1},
	year = {1991},
	note = {ISI Document Delivery No.: FT847Times Cited: 3Cited Reference Count: 23},
	month = {Jul},
	pages = {485-493},
	type = {Article},
	abstract = {Density-functional theory is applied to the problem of salt crystallization from solution and explicit results are given for model aqueous alkali-halide systems. Both direct- and Fourier-space methods of calculation are considered and it is found that only the direct (i.e., r space) method converges sufficiently rapidly to provide reliable results for ionic crystals at 25-degrees-C. It is shown that the density-functional method is capable of predicting crystallization, but that the solid-state parameters and, for some salts, the crystal structures obtained are in poor agreement with experiment or computer simulations. The calculated crystal/solution coexistence concentrations are found to be extremely sensitive to the short-range part of the interionic pair potentials. This is consistent with earlier observations that the activity coefficients of model aqueous alkali-halide solutions are very strongly dependent upon the short-range ion-ion interactions. Therefore, we do not believe that this sensitivity to details of the short-range interionic potentials is an artifact of theoretical approximations, but rather a real effect significantly influencing crystallization.},
	keywords = {APPROXIMATION, INVARIANT EXPANSION, MEAN SPHERICAL MODEL, ORNSTEIN-ZERNIKE EQUATION, SIMULATION, SPHERES, TRANSITION, WATER},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1991FT84700048},
	author = {Ursenbach, C. P. and Patey, G. N.}
}
