Molecular dynamics of hard spheres. I. Hard spheres in a channel

MacPherson, A; Carignan, Yvon P.; Vladimiroff, T.

doi:10.1063/1.451883

Cited by 16 publications

(5 citation statements)

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“…While there is considerable interest in the behavior of molecules confined within simple geometries, the number of studies conducted on slit and cylindrical pores − far outweighs those regarding spherical pores. − To this effect, we examined in the present work the effect of confinement on the phase behavior of naphthalene and several derivatives in spherical pores using differential scanning calorimetry (DSC) as the primary experimental method in combination with other techniques such as powder X-ray diffraction (XRD) and Raman spectroscopy. For the purpose of comparison, the phase transition behavior of the above-mentioned materials in cylindrical pores was also investigated.…”

Section: Introductionmentioning

confidence: 99%

Phase Transitions of Naphthalene and Its Derivatives Confined in Mesoporous Silicas

et al. 2011

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Section: Introductionmentioning

confidence: 99%

Phase Transitions of Naphthalene and Its Derivatives Confined in Mesoporous Silicas

et al. 2011

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“…Newton's equations of motion were solved as in previous work [10,11]. Hard spheres do not interact until a collision with a wall or another particle takes place.…”

Section: Molecular Dynamicsmentioning

confidence: 99%

The dynamics of hard spheres in a collapsing spherical container

et al. 1990

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The properties of a collapsing spherical bubble have been studied in the past using the methods of continuum gas dynamics. In this report the problem is approached in an entirely new way by using the molecular dynamics of hard spheres to represent a dense gas during the final stages of cavity collapse. The advantage of this method is that it is only necessary to assume that the laws of classical mechanics are valid in order to ensure that all the transport properties and equation of state for the gas are properly taken into account. The disadvantage is that the trajectories of only a relatively small number of particles can be followed on even today's fastest computers, so that the calculations are limited to small systems. The methods used are essentially the same as those already employed to study hard spheres in a channel or a spherical cavity. Four cases are examined, with wall Mach numbers of 0.5, 1.0, 1.5 and 15.0. The temperature, pressure and density distributions are calculated inside the cavity for several average densities during the course of bubble collapse. Our simulation also indicates that a heavier gas will gain more energy from the wall than a light gas, possibly explaining the observation that heavy, dissolved gases yield more luminosity than light gases during cavity collapse.

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“…The system is characterized by the interaction potential between two hard spheres of diameter cr at a distance r: This system has been studied previously by means of computer simulations [1][2][3][4][5]. Integral-equation theories that have been investigated for this system include the Borne-Bogolyubov-Green-Kirkwood-Yvon hierarchy with a type of superposition 0026 approximation (BBGKY-SA) closure [1,6]; the one-particle Ornstein-Zernike (OZ) equation with the Percus-Yevick (PY) and hypernetted chain (HNC) closures for the confined fluid and the PY closure for the bulk fluid (PY/PY and PY/HNC closures) [6], and with non-local hydrostatic PY and HNC closures [7]; and the two-particle (inhomogeneous) OZ equation with the PY closure [8,9].…”

Section: Introductionmentioning

confidence: 99%