@article {1568,
	title = {Tracer diffusion in hard sphere fluids from molecular to hydrodynamic regimes},
	journal = {Journal of Chemical Physics},
	volume = {125},
	number = {20},
	year = {2006},
	note = {ISI Document Delivery No.: 110UZTimes Cited: 6Cited Reference Count: 43Sokolovskii, R. O. Thachuk, M. Patey, G. N.},
	month = {Nov},
	pages = {10},
	type = {Article},
	abstract = {Molecular dynamics is employed to investigate tracer diffusion in hard sphere fluids. Reduced densities (rho(*)=rho sigma(3), sigma is the diameter of bath fluid particles) ranging from 0.02 to 0.52 and tracers ranging in diameter from 0.125 sigma to 16 sigma are considered. Finite-size effects are found to pose a significant problem and can lead to seriously underestimated tracer diffusion constants even in systems that are very large by simulation standards. It is shown that this can be overcome by applying a simple extrapolation formula that is linear in the reciprocal cell length L-1, allowing us to obtain infinite-volume estimates of the diffusion constant for all tracer sizes. For higher densities, the range of tracer diameters considered spans diffusion behavior from molecular to hydrodynamic regimes. In the hydrodynamic limit our extrapolated results are clearly consistent with the theoretically expected slip boundary conditions, whereas the underestimated values obtained without extrapolation could easily be interpreted as approaching the stick limit. It is shown that simply adding the Enskog and hydrodynamic contributions gives a reasonable qualitative description of the diffusion behavior but tends to overestimate the diffusion constant. We propose another expression that fits the simulation results for all densities and tracer diameters. (c) 2006 American Institute of Physics.},
	keywords = {BOUNDARY-CONDITIONS, BROWNIAN PARTICLE, COEFFICIENT, DYNAMICS SIMULATION, friction, KINETIC-THEORY, RIGID PARTICLES, SINGLE-PARTICLE MOTION, SIZE DEPENDENCE, TRANSPORT-COEFFICIENTS, VELOCITY-AUTOCORRELATION FUNCTION},
	isbn = {0021-9606},
	url = {<Go to ISI>://000242408100031},
	author = {Sokolovskii, R. O. and Thachuk, M. 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 {446,
	title = {Orientational ordering and disordering of a simple dipolar fluid under shear flow},
	journal = {Journal of Chemical Physics},
	volume = {117},
	number = {19},
	year = {2002},
	note = {ISI Document Delivery No.: 609YVTimes Cited: 4Cited Reference Count: 68},
	month = {Nov},
	pages = {9016-9027},
	type = {Article},
	abstract = {Nonequilibrium molecular dynamics simulations are performed for a simple dipolar fluid under planar Couette flow. Under this shear flow, the fluid{\textquoteright}s spatial structure becomes distorted, and the pair distribution function is anisotropic. At low shear rates, the dipoles respond to this distortion by orientationally ordering along an axis where the fluid structure is most compressed, giving a shear-induced ferroelectric fluid state. At high shear rates above a critical value, the orientational order decreases. We argue that this disordering can be attributed to the onset of large fluctuations in the director{\textquoteright}s orientation about the compression axis at the critical shear rate. We also observe the director can "hop" between "up" and "down" directions along the compression axis. These hops are fast and infrequent events. (C) 2002 American Institute of Physics.},
	keywords = {BOUNDARY-CONDITIONS, COMPUTER-SIMULATION, DENSITY-FUNCTIONAL THEORY, HARD-SPHERES, LIQUID-CRYSTAL, LIVING POLYMERS, MODEL, NONEQUILIBRIUM-MOLECULAR-DYNAMICS, PHASE-SEPARATION, POLAR CLUSTERS, SELF-DIFFUSION},
	isbn = {0021-9606},
	url = {<Go to ISI>://000178934700045},
	author = {McWhirter, J. L. and Patey, G. N.}
}
@article {4849,
	title = {Integral equation theory for dipolar hard sphere fluids with fluctuating orientational order},
	journal = {Journal of Chemical Physics},
	volume = {112},
	number = {8},
	year = {2000},
	note = {ISI Document Delivery No.: 284RDTimes Cited: 21Cited Reference Count: 53},
	month = {Feb},
	pages = {3832-3844},
	type = {Article},
	abstract = {We present an integral equation approach to the structural and thermodynamic properties of a fluid of partially aligned dipolar hard spheres. To relate the two-particle correlation functions to the anisotropic singlet density, we mainly employ the Lovett-Mou-Buff-Wertheim equation. We show that, as in the isotropic case, the mean-spherical approximation and the reference hypernetted chain (RHNC) closures lead to quite different results. This is particularly true at high coupling strengths, where the RHNC theory shows a transition from an isotropic to a ferroelectric fluid phase. The predicted transition temperatures are very close to those one obtains from the RHNC theory for the isotropic fluid. (C) 2000 American Institute of Physics. [S0021-9606(00)50707-7].},
	keywords = {BOUNDARY-CONDITIONS, COMPUTER-SIMULATION, DENSITY-FUNCTIONAL THEORY, EXTERNAL MAGNETIC-FIELD, HEISENBERG SPIN FLUID, HYPERNETTED-CHAIN APPROXIMATION, LIQUID-VAPOR INTERFACE, NONSPHERICAL PARTICLES, PARALLEL SPHEROCYLINDERS, PERIODIC, PHASE-TRANSITIONS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000085345300041},
	author = {Klapp, S. H. L. and Patey, G. N.}
}
