New method for the calculation of the pair correlation function. I

Leeuwen, J. M. J. van; Groeneveld, Johan; Boer, Jan de

doi:10.1016/0031-8914(59)90004-7

Cited by 536 publications

(124 citation statements)

References 11 publications

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“…We use a 2-temperature variant [46] of the Hypernetted Chain (HNC) approximation [47] to determine the g αβ (r) to be input into this expression. Here, the equations have been generalized to include mass-weighted temperatures T ij = (m j T i + m i T j )/(m i + m j ), which is roughly equal to T e for this case.…”

Section: B Elucidation Of 2-t Equation Of State For the T E = 10 7 Kmentioning

confidence: 99%

Molecular dynamics studies of electron-ion temperature equilibration in hydrogen plasmas within the coupled-mode regime

et al. 2017

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We use classical molecular dynamics (MD) to study electron-ion temperature equilibration in two-component plasmas in regimes for which the presence of coupled collective modes has been predicted to substantively reduce the equilibration rate. Guided by previous kinetic theory work, we examine hydrogen plasmas at a density of n = 10 26 cm −3 , T i = 10 5 K, and 10 7 K < T e < 10 9 K. The non-equilibrium classical MD simulations are performed with inter-particle interactions modeled by quantum statistical potentials (QSPs). Our MD results indicate: 1. a large effect from time-varying potential energy, which we quantify by appealing to an adiabatic 2-temperature equation of state, and 2. a notable deviation in the energy equilibration rate when compared to calculations from classical Lenard-Balescu theory including the QSPs. In particular, it is shown that the energy equilibration rates from MD are more similar to those of the theory when coupled modes are neglected. We suggest possible reasons for this surprising result, and propose directions of further research along these lines.

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Section: B Elucidation Of 2-t Equation Of State For the T E = 10 7 Kmentioning

confidence: 99%

Molecular dynamics studies of electron-ion temperature equilibration in hydrogen plasmas within the coupled-mode regime

et al. 2017

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“…and the hypernetted chain (HNC) [44] that sets While HNC is appropriated for large interparticle distances, PY is more adequate for small ones. In order to avoid the inconsistencies present in the original integral equations, Rogers and Young [50] proposed a mix of the HNC and PY closures of the form …”

Section: Integral Equationsmentioning

confidence: 99%

Thermodynamic and dynamic anomalies for a three-dimensional isotropic core-softened potential

Oliveira

Netz

Colla

et al. 2006

The Journal of Chemical Physics

163

235

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Using molecular dynamics simulations and integral equations (Rogers-Young, Percus-Yevick and hypernetted chain closures) we investigate the thermodynamic of particles interacting with continuous core-softened intermolecular potential. Dynamic properties are also analyzed by the simulations. We show that, for a chosen shape of the potential, the density, at constant pressure, has a maximum for a certain temperature. The line of temperatures of maximum density (TMD) was determined in the pressure-temperature phase diagram. Similarly the diffusion constant at a constant temperature, D, has a maximum at a density ρ max and a minimum at a density ρ min < ρ max .In the pressure-temperature phase-diagram the line of extrema in diffusivity is outside of TMD line. Although in this interparticle potential lacks directionality, this is the same behavior observed in SPC/E water.

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“…Replacing these expressions into Eq. (13) after Rossky and Chiles, we arrive at the following closure approximation: (14) Observe that this closure becomes PISM-HNC and PISM-PY approximations for a→0 and a→∞, respectively, in such a way that expressions (14) can be seem to be the simplest generalization of our approximation (13) for proper site-site molecular fluids.…”

Section: Extension To Molecular Fluidsmentioning

confidence: 84%

Optimized theory for simple and molecular fluids

Marucho

Pettitt

2007

The Journal of Chemical Physics

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An optimized closure approximation for both simple and molecular fluids is presented. A smooth interpolation between Perkus-Yevick and hypernetted chain closures is optimized by minimizing the free energy self-consistently with respect to the interpolation parameter(s). The molecular version is derived from a refinement of the method for simple fluids. In doing so, a method is proposed which appropriately couples an optimized closure with the variant of the diagrammatically proper integral equation recently introduced by this laboratory [K. M. Dyer et al., J. Chem. Phys. 123, 204512 (2005)]. The simplicity of the expressions involved in this proposed theory has allowed the authors to obtain an analytic expression for the approximate excess chemical potential. This is shown to be an efficient tool to estimate, from first principles, the numerical value of the interpolation parameters defining the aforementioned closure. As a preliminary test, representative models for simple fluids and homonuclear diatomic Lennard-Jones fluids were analyzed, obtaining site-site correlation functions in excellent agreement with simulation data.

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New method for the calculation of the pair correlation function. I

Cited by 536 publications

References 11 publications

Molecular dynamics studies of electron-ion temperature equilibration in hydrogen plasmas within the coupled-mode regime

Molecular dynamics studies of electron-ion temperature equilibration in hydrogen plasmas within the coupled-mode regime

Thermodynamic and dynamic anomalies for a three-dimensional isotropic core-softened potential

Optimized theory for simple and molecular fluids

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