@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 {1225,
	title = {Entropic interaction chromatography: Separating proteins on the basis of size using end-grafted polymer brushes},
	journal = {Biotechnology and Bioengineering},
	volume = {90},
	number = {1},
	year = {2005},
	note = {ISI Document Delivery No.: 909ETTimes Cited: 9Cited Reference Count: 48},
	month = {Apr},
	pages = {1-13},
	type = {Article},
	abstract = {Partitioning of a macromolecule into the interfacial volume occupied by a grafted polymer brush decreases the configurational entropy (Delta S(c)brush) of the terminally attached linear polymer chains due to a loss of free volume. Self-consistent field theory (SCF) calculations are used to show that Delta S(c)brush is a strong function of both the size (MW,) of the partitioning macromolecule and the depth of penetration into the brush volume. We further demonstrate that the strong dependence of Delta S(c)brush on MW, provides a novel and powerful platform, which we call entropic interaction chromatography (EIC), for efficiently separating mixtures of proteins on the basis of size. Two EIC columns, differing primarily in polymer grafting density, were prepared by growing a brush of poly(methoxyethyl acrylamide) chains on the surface of a widepore (1,000-angstrom pores, 64-mu m diameter rigid beads) resin (Toyopearl AF-650M) bearing surface aldehyde groups. Semipreparative 0.1-L columns packed with either EIC resin provide reduced-plate heights of 2 or less for efficient separation of globular protein mixtures over at least three molecular-weight decades. Protein partitioning within these wide-pore EIC columns is shown to be effectively modeled as a thermodynamically controlled process, allowing partition coefficients (K-p) and elution chromatograms to be accurately predicted using a column model that combines SCF calculation of Kp values with an equilibrium-dispersion type model of solute transport through the column. This model is used to explore the dependence of column separation efficiency on brush properties, predicting that optimal separation of proteins over a broad MW, range is achieved at low to moderate grafting densities and intermediate chain lengths. (c) 2005 Wiley Periodicals, Inc.},
	keywords = {ADSORPTION, CHAIN MOLECULES, CONSISTENT-FIELD THEORY, entropic interaction chromatography, equilibrium dispersion, EXCLUSION CHROMATOGRAPHY, GEL FILTRATION, grafted polymer brush, HUMAN SERUM-ALBUMIN, LIQUID-CHROMATOGRAPHY, MODEL, MOLECULAR-WEIGHT, MONTE-CARLO, protein purification, size exclusion chromatography, STATISTICAL-THEORY},
	isbn = {0006-3592},
	url = {<Go to ISI>://000227843800001},
	author = {Pang, P. and Koska, J. and Coad, B. R. and Brooks, D. E. and Haynes, C. A.}
}
@article {602,
	title = {Liquid-vapor criticality in a fluid of charged hard dumbbells},
	journal = {Journal of Chemical Physics},
	volume = {119},
	number = {15},
	year = {2003},
	note = {ISI Document Delivery No.: 728EKTimes Cited: 9Cited Reference Count: 55},
	month = {Oct},
	pages = {7952-7956},
	type = {Article},
	abstract = {The vapor-liquid criticality of a fluid of charged hard dumbbells is investigated employing grand canonical Monte Carlo simulations and mixed-field finite-size scaling methods. The reduced critical temperature and density obtained are T-c(*)=0.04911+/-0.00003 and rho(c)(*)=0.101+/-0.003, respectively. The critical temperature is very close to that of the restricted primitive model (RPM) for ionic fluids, while the critical density is similar to25\% larger than that of the RPM. The "fits" to the Ising ordering operator distribution are good, and are of similar quality to those found for the RPM with systems of comparable size. However, for the finite-size systems simulated, the constant volume heat capacity, C-V, gives no indication of an Ising-type "divergence" at T-c. This is analogous to the RPM, and serves to demonstrate that this still puzzling behavior is not restricted to that model. (C) 2003 American Institute of Physics.},
	keywords = {COEXISTENCE-CURVE, CRITICAL EXPONENT, CRITICAL PARAMETERS, CRITICAL-BEHAVIOR, HEAT-CAPACITY, IONIC BINARY-MIXTURE, LENNARD-JONES FLUID, LONG-RANGE INTERACTIONS, MONTE-CARLO, RESTRICTED PRIMITIVE MODEL, SIMULATIONS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000185703100037},
	author = {Daub, C. D. and Patey, G. N. and Camp, P. J.}
}
@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 {472,
	title = {Forces between chemically patterned plates immersed in binary liquid mixtures},
	journal = {Journal of Chemical Physics},
	volume = {117},
	number = {7},
	year = {2002},
	note = {ISI Document Delivery No.: 579WWTimes Cited: 9Cited Reference Count: 31},
	month = {Aug},
	pages = {3391-3397},
	type = {Article},
	abstract = {Grand canonical Monte Carlo calculations are used to investigate the phase behavior of a binary mixture of Lennard-Jones particles confined between planar, parallel, chemically patterned plates. Attention is focused on the influence of surface-induced transitions on the net force acting between the plates. In addition to the stable and metastable bulk states that play a crucial role for homogeneous surfaces, for certain patterns and surface separations a bridge phase analogous to that recently reported for one-component systems is observed. It is found that bridge phase formation leads to strongly attractive plate-plate forces that are equal in magnitude to those observed for homogeneous surfaces. The significance of our results for the interaction and behavior of nonuniform macroparticles in solution is discussed. (C) 2002 American Institute of Physics.},
	keywords = {CHARGED HARD-SPHERES, HYDROPHOBIC SURFACES, LENNARD-JONES FLUID, MACROPARTICLES, MONTE-CARLO, PHASE-TRANSITION, STATISTICAL-MECHANICS, WALLS, WATER},
	isbn = {0021-9606},
	url = {<Go to ISI>://000177202300048},
	author = {Overduin, S. D. and Patey, G. N.}
}
@article {445,
	title = {Molecular dynamics simulations of a ferroelectric nematic liquid under shear flow},
	journal = {Journal of Chemical Physics},
	volume = {117},
	number = {18},
	year = {2002},
	note = {ISI Document Delivery No.: 610YYTimes Cited: 5Cited Reference Count: 47},
	month = {Nov},
	pages = {8551-8564},
	type = {Article},
	abstract = {We perform nonequilibrium molecular dynamics simulations to examine the change in orientational order of a ferroelectric nematic liquid crystal under shear flow, specifically planar Couette flow. The orientational order is found to decrease with increasing shear rate. This drop in orientational order is not due to structural changes but is rather a result of the director dynamics being flow unstable. Employing both nonequilibrium and equilibrium molecular dynamics with the director orientation fixed, we determine the shear and twist viscosities which relate the pressure tensor to the shear or strain rate tensor in a nematic liquid crystal under flow. The Miesowicz viscosities are then obtained from linear combinations of the shear and twist viscosities. The short-range spatial structure of the ferroelectric nematic liquid crystal is similar to that of a ferroelectric tetragonal I lattice. The relative magnitudes of the Miesowicz viscosities can be understood by examining the shear stress response of this lattice to a shear deformation. (C) 2002 American Institute of Physics.},
	keywords = {BOUNDARY-CONDITIONS, COMPUTER-SIMULATION, CRYSTALS, FLUIDS, MONTE-CARLO, PHASE-TRANSITIONS, rheology, STATE, VISCOSITY},
	isbn = {0021-9606},
	url = {<Go to ISI>://000178990700045},
	author = {McWhirter, J. L. and Patey, G. N.}
}
@article {447,
	title = {Nonequilibrium molecular dynamics simulations of a simple dipolar fluid under shear flow},
	journal = {Journal of Chemical Physics},
	volume = {117},
	number = {6},
	year = {2002},
	note = {ISI Document Delivery No.: 577BXTimes Cited: 12Cited Reference Count: 71},
	month = {Aug},
	pages = {2747-2761},
	type = {Article},
	abstract = {Nonequilibrium molecular dynamics (NEMD) simulations are used to investigate the behavior of a fluid of dipolar Lennard-Jones (LJ) particles under planar Couette flow. Such systems can be viewed as simple models for magnetic ferrofluids. Various issues that arise in such simulations are discussed. These include the importance of the long-range dipolar forces, the influence of different thermostats, and the induction of orientational order. The shear viscosity is found to be somewhat sensitive to the treatment of the dipolar interactions with spherical truncation giving lower values than Ewald sums. The system considered is characterized by a moderate dipole moment, and strong orientational order does not develop at low shear rates. However, the direction of the weak polarization correlates with the shear-induced distortion of the fluid structure. At very high shear rates the fluid behavior depends on the thermostat applied. While the results are not strongly sensitive to details of the rotational thermostat, this is not the case for translational motion. A translationally biased thermostat leads to a string phase, although string formation requires significantly higher shear rates for the dipolar fluid than for the corresponding LJ system. For the dipolar fluid, the string phase is accompanied by strong orientational ordering perpendicular to the flow for Ewald sums and with the flow for the spherically truncated case. In the Ewald systems the order was ferroelectric for conducting boundary conditions, and an antiferroelectric domain structure formed in the vacuum case. For the truncated potential individually polarized chains are randomly oriented with or against the flow. The string phase and the orientational ordering disappears when the translationally unbiased thermostat of Evans and co-workers is employed. Some NEMD simulations with oscillating shear were also performed. These yielded layer structures and again strong orientational order in the dipolar case. (C) 2002 American Institute of Physics.},
	keywords = {BOUNDARY-CONDITIONS, COMPUTER, HARD-SPHERE FLUID, INDUCED ORDER, LIQUID-CRYSTAL, MONTE-CARLO, NEMATIC PHASES, PAIR-CORRELATION-FUNCTION, STRUCTURAL-CHANGES, VISCOSITY},
	isbn = {0021-9606},
	url = {<Go to ISI>://000177042800034},
	author = {McWhirter, J. L. and Patey, G. N.}
}
@article {409,
	title = {Velocity distributions of energetic atoms in planetary exospheres from dissociative recombination},
	journal = {Journal of Geophysical Research-Planets},
	volume = {107},
	number = {E7},
	year = {2002},
	note = {ISI Document Delivery No.: 610UBTimes Cited: 3Cited Reference Count: 47},
	month = {Jul},
	pages = {9},
	type = {Article},
	abstract = {[1] A kinetic theory description of translational energetic atoms in the upper planetary atmosphere is presented. A new analytical result for the velocity distribution of the products of reactive collisions is described. Our calculation takes into account different temperatures of the reactants and arbitrary dependence of the cross section on the relative velocity of the colliding particles. The final result is applied to the production of hot oxygen and carbon by dissociative recombination of O-2(+) and CO+, respectively. The nascent distribution of hot atoms generated in this way is compared with the earlier Monte Carlo calculations. We use the Boltzmann equation to study the thermalization of the hot oxygen via collisions with the thermal oxygen population. The results of this calculation demonstrate quasi-steady state velocity distribution of high-energy oxygen atoms near the exobase of Venus for daytime conditions.},
	keywords = {Boltzmann equation, CROSS-SECTIONS, dissociative recombination, ESCAPE, gas kinetic, hot atoms, HOT OXYGEN-ATOMS, HYDROGEN, ION STORAGE-RING, MARS, MONTE-CARLO, NITROGEN-ATOMS, theory, UPPER-ATMOSPHERE, VENUS},
	isbn = {0148-0227},
	url = {<Go to ISI>://000178978400004},
	author = {Kabin, K. and Shizgal, B. D.}
}
@article {5028,
	title = {Coexistence and criticality of fluids with long-range potentials},
	journal = {Journal of Chemical Physics},
	volume = {114},
	number = {1},
	year = {2001},
	note = {ISI Document Delivery No.: 388LUTimes Cited: 35Cited Reference Count: 44},
	month = {Jan},
	pages = {399-408},
	type = {Article},
	abstract = {Using mixed-field finite-size scaling simulations, we have investigated the liquid-vapor critical behavior of three-dimensional fluids;vith algebraically decaying attractive pair interactions, which vary like -1/r(3+sigma) with sigma = 3, 1, and 0.1. The finite-size scaling analysis was carried out by matching the critical ordering operator distribution, p(L)(x), against the limiting Ising form, i.e., Ising criticality was assumed. When the potential is short-ranged (sigma = 3) the simulation results are entirely consistent with the expected Ising critical behavior. When the potential is long-ranged (sigma = 1, 0.1), however, marked deviations from Ising behavior are observed, particularly in the form of the critical ordering operator distribution, and in the estimated values of beta/nu. The results are consistent with non-Ising criticality which is predicted theoretically in fluid with long-range interactions. Some results from Gibbs ensemble simulations are also provided in order to sketch the shape of the liquid-vapor coexistence envelope. We discuss the relevance of our results to the current issue of criticality in ionic fluids. (C) 2001 American Institute of Physics.},
	keywords = {CRITICAL EXPONENTS, CRITICAL-BEHAVIOR, CRITICAL-POINT, CURVE DIAMETER, GIBBS ENSEMBLE, IONIC BINARY MIXTURE, LENNARD-JONES FLUID, MONTE-CARLO, PHASE-TRANSITIONS, RESTRICTED PRIMITIVE MODEL},
	isbn = {0021-9606},
	url = {<Go to ISI>://000166182900046},
	author = {Camp, P. J. and Patey, G. N.}
}
@article {5086,
	title = {Demixing and the force between parallel plates immersed in binary liquid mixtures},
	journal = {Journal of Chemical Physics},
	volume = {114},
	number = {16},
	year = {2001},
	note = {ISI Document Delivery No.: 420ZQTimes Cited: 16Cited Reference Count: 23},
	month = {Apr},
	pages = {7182-7188},
	type = {Article},
	abstract = {Grand Canonical Monte Carlo calculations are used to examine the phase behavior of model binary liquid mixtures confined between parallel plates. The stable and metastable states are identified by direct evaluation of the grand potential. It is shown that demixing transitions can lead to long-range attractive forces acting between the plates, verifying earlier predictions based on approximate integral equation theories. The nature of these transitions and the physical origin of the accompanying attractive forces are discussed. (C) 2001 American Institute of Physics.},
	keywords = {CHARGED HARD-SPHERES, HYDROPHOBIC SURFACES, LENNARD-JONES FLUID, MACROPARTICLES, MONTE-CARLO, PHASE-TRANSITION, STATISTICAL-MECHANICS, WALLS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000168036900026},
	author = {Greberg, H. and Patey, G. N.}
}
@article {5213,
	title = {Nonhydrodynamic aspects of electron transport near a boundary: The Milne problem},
	journal = {Physical Review E},
	volume = {63},
	number = {1},
	year = {2001},
	note = {ISI Document Delivery No.: 392HFTimes Cited: 2Cited Reference Count: 40Part 2},
	month = {Jan},
	pages = {11},
	type = {Article},
	abstract = {The nonhydrodynamic behavior of electrons near a boundary is studied with the Milne problem of transport theory. A system of electrons dilutely dispersed in a hear bath of atomic moderators is considered in the positive one-dimensional spatial half-space with an absorbing boundary at the origin which mimics an electrode. A flux of electrons is assumed to originate at an infinite distance Rom the boundary. The Fokker-Planck equation for the electron distribution function in space and velocity is considered. The density and temperature profiles are determined, and the departure from hydrodynamic behavior near the boundary is studied. Argon and helium are chosen as the moderators, and results with different cross sections are obtained. The Fokker-Planck equation is solved with an expansion in Legendre and Speed polynomials, and compared wherever possible with results obtained with a Monte Carlo simulation. The behavior near the boundary is shown to be strongly influenced by the Ramsauer-Townsend minimum in the electron-Ar momentum transfer cross section.},
	keywords = {ARGON PLASMA, DEPENDENCE, equation, MODEL, MONTE-CARLO, RAREFIED-GAS FLOWS},
	isbn = {1063-651X},
	url = {<Go to ISI>://000166405100057},
	author = {Vasenkov, A. V. and Shizgal, B. D.}
}
@article {4748,
	title = {Structure and scattering in colloidal ferrofluids},
	journal = {Physical Review E},
	volume = {62},
	number = {4},
	year = {2000},
	note = {ISI Document Delivery No.: 365YATimes Cited: 67Cited Reference Count: 32Part B},
	month = {Oct},
	pages = {5403-5408},
	type = {Article},
	abstract = {The structure of a model colloidal ferrofluid, the dipolar hard-sphere fluid, at low temperature has been investigated using Monte Carlo simulations. Extensive particle association into chainlike and ringlike clusters is observed at low density. The structure factors have been calculated, and are analyzed with the aid of simple scaling arguments. We describe the progression of fluid structures from the low-density associated phase, to the high-density liquid phase. This paper may he of help in obtaining an experimental observation of a fluid-fluid transition in colloidal ferrofluids.},
	keywords = {DIPOLAR HARD-SPHERES, FLUIDS, LIQUID, LIVING, LOW-DENSITIES, MODEL POLAR CLUSTERS, MONTE-CARLO, orientational order, PHASES, POLYMERS, SYSTEMS},
	isbn = {1063-651X},
	url = {<Go to ISI>://000089977000025},
	author = {Camp, P. J. and Patey, G. N.}
}
@article {4497,
	title = {Ion association and condensation in primitive models of electrolyte solutions},
	journal = {Journal of Chemical Physics},
	volume = {111},
	number = {19},
	year = {1999},
	note = {ISI Document Delivery No.: 251GQTimes Cited: 34Cited Reference Count: 32},
	month = {Nov},
	pages = {9000-9008},
	type = {Article},
	abstract = {{Monte Carlo simulations have been used to investigate condensation and ion association in primitive models of electrolyte solutions. We have examined models in which the ions have equal diameter, the cation charge is +Zq, and the anion charge is -q, with Z=1},
	keywords = {BINARY MIXTURE, CHARGED HARD-SPHERE, COEXISTENCE, CONSOLUTE POINT, CRITICAL EXPONENT, CROSSOVER, FLUIDS, FREE-ENERGY, MONTE-CARLO, PHASE-EQUILIBRIA},
	isbn = {0021-9606},
	url = {<Go to ISI>://000083437400030},
	author = {Camp, P. J. and Patey, G. N.}
}
@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 {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 {4662,
	title = {Phase behavior of ionic solutions: Comparison of the primitive and explicit solvent models},
	journal = {Journal of Chemical Physics},
	volume = {110},
	number = {3},
	year = {1999},
	note = {ISI Document Delivery No.: 156YMTimes Cited: 20Cited Reference Count: 39},
	month = {Jan},
	pages = {1633-1637},
	type = {Article},
	abstract = {Grand canonical Monte Carlo calculations are used to investigate the demixing transition in model ionic solutions where the solvent is explicitly included. Charged hard sphere ions in hard sphere, dipolar hard sphere and quadrupolar hard sphere solvents are considered and the results are compared with the primitive (continuum solvent) model. For all solvents considered, it is found that the demixing transition is in the same general region of the phase diagram and is roughly described by liquid-vapor equilibrium in the primitive model. However, details such as the precise location of the critical point and the width of the unstable region depend upon the exact nature of the solvent. (C) 1999 American Institute of Physics. [S0021-9606(99)50203-1].},
	keywords = {BINARY, CHARGED HARD-SPHERES, CONSOLUTE POINT, CRITICAL EXPONENT, ELECTROLYTE-SOLUTIONS, EQUILIBRIA, FLUIDS, FREE-ENERGY, LIQUID-VAPOR COEXISTENCE, MIXTURE, MONTE-CARLO},
	isbn = {0021-9606},
	url = {<Go to ISI>://000078030500034},
	author = {Shelley, J. C. and Patey, G. N.}
}
@article {4198,
	title = {Gas-liquid coexistence and demixing in systems with highly directional pair potentials},
	journal = {Physical Review E},
	volume = {57},
	number = {5},
	year = {1998},
	note = {ISI Document Delivery No.: ZP583Times Cited: 19Cited Reference Count: 21Part B},
	month = {May},
	pages = {5682-5686},
	type = {Article},
	abstract = {Recent computer simulation studies strongly indicate that fluids of dipolar hard spheres do not display gas-isotropic liquid coexistence. In this paper we discuss a second example that also exhibits this rather unexpected behavior. This is a simple liquid-crystal model that we explore employing Gibbs ensemble Monte Carlo (GEMC) methods. It is shown that the system has clear gas-nematic liquid coexistence, but that the gas-isotropic liquid coexistence line is completely missing from the phase diagram. We attribute this to the highly directional nature of the attractive potential and argue that similar considerations are likely of relevance in the dipolar hard-sphere case as well. We also use GEMC techniques to investigate demixing in binary mixtures of neutral and dipolar hard spheres. For similar mixtures of neutral and charged have spheres, it is known that demixing is essentially condensation of the Coulombic fluid weakly influenced by the background of neutral hard spheres. Therefore, given that dipolar hard spheres do not condense, whether or not the present mixtures demix is an interesting question. In fact, demi?ring is observed and, moreover, the transition temperatures are in reasonable agreement with those predicted by the same integral equation theories that incorrectly predict condensation of the pure dipolar fluid. The critical temperature decreases rapidly with decreasing diameter of the neutral species consistent with the lack of gas-isotropic liquid coexistence for pure dipolar hard spheres. Clearly, for the present model demixing and dipolar condensation are not closely related phenomena as they are in the Coulombic systems. The neutral species appears to reduce the formation of dipolar "chains" or "clusters" that inhibit condensation of the purl dipolar hard-sphere fluid.},
	keywords = {COMPUTER-SIMULATION, CRYSTAL MODELS, DIPOLAR HARD-SPHERES, FLUID, GIBBS ENSEMBLE, INSTABILITY, MIXTURE, MONTE-CARLO, orientational order, PHASE},
	isbn = {1063-651X},
	url = {<Go to ISI>://000073768000025},
	author = {Blair, M. J. and Patey, G. N.}
}
@article {4106,
	title = {Nematic-isotropic phase coexistence in a Lebwohl-Lasher model binary liquid crystal mixture},
	journal = {Chemical Physics Letters},
	volume = {281},
	number = {1-3},
	year = {1997},
	note = {ISI Document Delivery No.: YP239Times Cited: 12Cited Reference Count: 31},
	month = {Dec},
	pages = {207-211},
	type = {Article},
	abstract = {Monte Carlo computer simulations were used to investigate the phase behaviour of a Lebwohl-Lasher binary liquid-crystal mixture. A finite-size scaling analysis confirmed the first-order nature of the transition. The calculated nematic-isotopic phase coexistence region and the orientational order parameters for the two species along the phase boundary for a sample system were found to deviate significantly from those predicted by a mean-field theory. Increasing the difference between the isotropic components of the pair-potential of the two species resulted in a broadening of the coexistence region. (C) 1997 Elsevier Science B.V.},
	keywords = {1ST-ORDER MELTING TRANSITION, ANISOTROPIC SYSTEMS, BEHAVIOR, COMPUTER-SIMULATION, fluctuations, LATTICE, LIPID BILAYERS, MONTE-CARLO, POTTS-MODEL},
	isbn = {0009-2614},
	url = {<Go to ISI>://000071256600031},
	author = {Polson, J. M. and Burnell, E. E.}
}
@article {3596,
	title = {Ferroelectric order in model discotic nematic liquid crystals},
	journal = {Physical Review Letters},
	volume = {76},
	number = {2},
	year = {1996},
	note = {ISI Document Delivery No.: TN761Times Cited: 31Cited Reference Count: 12},
	month = {Jan},
	pages = {239-242},
	type = {Article},
	abstract = {Monte Carlo calculations are used to examine orientational order in fluids of disk-shape particles with embedded dipoles. The dipoles are distributed over a circular {\textquoteright}{\textquoteright}patch{\textquoteright}{\textquoteright} of finite size. It is shown that such systems may undergo spontaneous polarization to form a stable ferroelectric discotic nematic phase.},
	keywords = {COMPUTER-SIMULATION, ELECTROSTATIC SYSTEMS, MONTE-CARLO, orientational order, PERIODIC BOUNDARY-CONDITIONS, PHASE},
	isbn = {0031-9007},
	url = {<Go to ISI>://A1996TN76100021},
	author = {Ayton, G. and Patey, G. N.}
}
@article {3786,
	title = {Remarks on the forces between macroscopic particles in solution},
	journal = {Berichte Der Bunsen-Gesellschaft-Physical Chemistry Chemical Physics},
	volume = {100},
	number = {6},
	year = {1996},
	note = {ISI Document Delivery No.: UW575Times Cited: 21Cited Reference Count: 221st International Symposium on Polyelectrolytes/Discussion Meeting of Deutsche-Bunsen-Gesellschaft-fur-Physikalische-Chemie on Polyelectrolytes in Solution and at InterfacesSEP 18-22, 1995POTSDAM, GERMANYDeut Bunsen Gesell Phys chem},
	month = {Jun},
	pages = {885-888},
	type = {Proceedings Paper},
	abstract = {Some interesting aspects of the forces acting between macroscopic objects (spheres and plates) immersed in solution are discussed. These include attractive forces between like-charged objects in primitive model electrolyte solutions, van der Waals forces in molecular solvents, and strong attractive interactions related to cavitation or separation-induced evaporation of liquids between inert or {\textquoteright}{\textquoteright}solvophobic{\textquoteright}{\textquoteright} walls.},
	keywords = {ATTRACTION, COLLOIDAL PARTICLES, ELECTRICAL DOUBLE-LAYER, ELECTROLYTE SOLUTION, FLUIDS, HYDROPHOBIC SURFACES, HYPERNETTED-CHAIN APPROXIMATION, LENNARD-JONES, molecular interactions, MONTE-CARLO, solutions, SYMMETRICAL POISSON-BOLTZMANN},
	isbn = {0005-9021},
	url = {<Go to ISI>://A1996UW57500032},
	author = {Patey, G. N.}
}
@article {3517,
	title = {A COMPARISON OF LIQUID-VAPOR COEXISTENCE IN CHARGED HARD-SPHERE AND CHARGED HARD DUMBBELL FLUIDS},
	journal = {Journal of Chemical Physics},
	volume = {103},
	number = {18},
	year = {1995},
	note = {ISI Document Delivery No.: TC854Times Cited: 48Cited Reference Count: 27},
	month = {Nov},
	pages = {8299-8301},
	type = {Note},
	abstract = {Simulations are used to show that fluids of charged hard spheres and charged hard dumbbells have similar liquid-vapor coexistence curves. We conclude that the condensation of ionic fluids is largely driven by the interaction of ion pairs. The relevance of this observation to current theories of ionic condensation is discussed. (C) 1995 American Institute of Physics.},
	keywords = {CONSOLUTE, CRITICAL EXPONENT, ELECTROLYTES, IONIC FLUIDS, MONTE-CARLO, POINT, REGION, RESTRICTED PRIMITIVE MODEL},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995TC85400065},
	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 {2718,
	title = {CAVITATION OF A LENNARD-JONES FLUID BETWEEN HARD WALLS, AND THE POSSIBLE RELEVANCE TO THE ATTRACTION MEASURED BETWEEN HYDROPHOBIC SURFACES},
	journal = {Journal of Chemical Physics},
	volume = {98},
	number = {9},
	year = {1993},
	note = {ISI Document Delivery No.: LA763Times Cited: 106Cited Reference Count: 26},
	month = {May},
	pages = {7236-7244},
	type = {Article},
	abstract = {A Lennard-Jones fluid confined between two planar hard walls is simulated using grand canonical Monte Carlo, and capillary evaporation is found for liquid subcritical bulk states. General methods are given for simulating a metastable fluid beyond coexistence. For the systems studied, the liquid and the gas phases coexist in equilibrium at a separation of approximately 5 diam, the spinodal cavitation separation is at approximately 4 diam, and the spinodal condensation separation is at greater-than-or-similar-to 15 diam. The interaction pressure between the walls is found to be attractive and increases rapidly as the spinodal separation is approached. On the equilibrium liquid branch, the net pressure still appears significantly larger than the van der Waals attraction at separations of approximately 10 diam. A simple analytic theory is given, which relates the force to the approach of the separation-induced phase transition. It is suggested that this is the microscopic origin of the measured attractions between hydrophobic surfaces in water.},
	keywords = {ADSORPTION, AQUEOUS-ELECTROLYTE SOLUTIONS, FILMS, FORCES, MONTE-CARLO, PHASE-EQUILIBRIA, SLIT},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993LA76300069},
	author = {Berard, D. R. and Attard, P. and Patey, G. N.}
}
@article {6958,
	title = {INTERACTION FREE-ENERGY BETWEEN PLANAR WALLS IN DENSE FLUIDS - AN ORNSTEIN-ZERNIKE APPROACH WITH RESULTS FOR HARD-SPHERE, LENNARD-JONES, AND DIPOLAR SYSTEMS},
	journal = {Physical Review A},
	volume = {44},
	number = {12},
	year = {1991},
	note = {ISI Document Delivery No.: GW604Times Cited: 63Cited Reference Count: 43},
	month = {Dec},
	pages = {8224-8234},
	type = {Article},
	abstract = {The interaction free energy per unit area between planar walls is given as a convolution of wall-solvent pair-correlation functions. This result, derived from the large radius limit of the macrosphere-solvent Ornstein-Zernike equations, and from the hypernetted-chain closure, provides a statistical-mechanical basis for the Derjaguin approximation, and is both generally applicable and computationally tractable. It is found that the interaction between hard walls in a hard-sphere fluid is oscillatory, and in good agreement with simulations. The van der Waals attraction emerges from asymptotic analyses of Lennard-Jones and dipolar fluids, and the full expression allows calculation of this quantity down to molecular separations. This is demonstrated by numerical results for dipolar fluids.},
	keywords = {APPROXIMATION, ELECTRICAL DOUBLE-LAYERS, ELECTROLYTES, equation, HYPERNETTED-CHAIN, INHOMOGENEOUS FLUIDS, INVARIANT EXPANSION, MODEL, MONTE-CARLO, SURFACES},
	isbn = {1050-2947},
	url = {<Go to ISI>://A1991GW60400049},
	author = {Attard, P. and Berard, D. R. and Ursenbach, C. P. and Patey, G. N.}
}
