The Experts below are selected from a list of 315 Experts worldwide ranked by ideXlab platform
J A White - One of the best experts on this subject based on the ideXlab platform.
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the ornstein zernike equation in the Canonical Ensemble
EPL, 2001Co-Authors: J A White, S VelascoAbstract:A general density-functional formalism using an extended variable space is presented for classical fluids in the Canonical Ensemble (CE). An exact equation that plays the role of the Ornstein-Zernike (OZ) equation in the grand Canonical Ensemble (GCE) is derived in the CE. When applied to the ideal gas we obtain the exact result for the total correlation function hN. In the case of the homogeneous fluid with N particles, the new equation only differs from OZ by 1/N and it allows us to obtain an approximate expression for hN in terms of its GCE counterpart that agrees with the expansion of hN in powers of 1/N.
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Is there Ornstein-Zernike equation in the Canonical Ensemble?
Europhysics Letters (EPL), 2001Co-Authors: J A White, S VelascoAbstract:A general density-functional formalism using an extended variable-space is presented for classical fluids in the Canonical Ensemble (CE). An exact equation is derived that plays the role of the Ornstein-Zernike (OZ) equation in the grand Canonical Ensemble (GCE). When applied to the ideal gas we obtain the exact result for the total correlation function h_N. For a homogeneous fluid with N particles the new equation only differs from OZ by 1/N and it allows to obtain an approximate expression for h_N in terms of its GCE counterpart that agrees with the expansion of h_N in powers of 1/N.
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Density-functional theory of inhomogeneous fluids in the Canonical Ensemble
Physical review letters, 2000Co-Authors: J A White, A. González, F. L. Román, Santiago VelascoAbstract:We present a density-functional approach for dealing with inhomogeneous fluids in the Canonical Ensemble. A general relation is proposed between the free-energy functionals in the Canonical and the grand Canonical Ensembles. The minimization of the Canonical-Ensemble free-energy functional gives rise to Euler-Lagrange equations which involve averaged Ornstein-Zernike equations of second and third order. The theory is especially appropriate for systems with a small, fixed number of particles. As an example of application we obtain accurate results for the density profile of a hard-sphere fluid in a closed spherical cavity that contains only a few particles.
S Velasco - One of the best experts on this subject based on the ideXlab platform.
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the ornstein zernike equation in the Canonical Ensemble
EPL, 2001Co-Authors: J A White, S VelascoAbstract:A general density-functional formalism using an extended variable space is presented for classical fluids in the Canonical Ensemble (CE). An exact equation that plays the role of the Ornstein-Zernike (OZ) equation in the grand Canonical Ensemble (GCE) is derived in the CE. When applied to the ideal gas we obtain the exact result for the total correlation function hN. In the case of the homogeneous fluid with N particles, the new equation only differs from OZ by 1/N and it allows us to obtain an approximate expression for hN in terms of its GCE counterpart that agrees with the expansion of hN in powers of 1/N.
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Is there Ornstein-Zernike equation in the Canonical Ensemble?
Europhysics Letters (EPL), 2001Co-Authors: J A White, S VelascoAbstract:A general density-functional formalism using an extended variable-space is presented for classical fluids in the Canonical Ensemble (CE). An exact equation is derived that plays the role of the Ornstein-Zernike (OZ) equation in the grand Canonical Ensemble (GCE). When applied to the ideal gas we obtain the exact result for the total correlation function h_N. For a homogeneous fluid with N particles the new equation only differs from OZ by 1/N and it allows to obtain an approximate expression for h_N in terms of its GCE counterpart that agrees with the expansion of h_N in powers of 1/N.
Wenbiao Liu - One of the best experts on this subject based on the ideXlab platform.
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Non-extended phase space thermodynamics of Lovelock AdS black holes in the grand Canonical Ensemble
The European Physical Journal C, 2015Co-Authors: Wenbiao LiuAbstract:Recently, extended phase space thermodynamics of Lovelock AdS black holes has been of great interest. To provide insight from a different perspective and gain a unified phase transition picture, the non-extended phase space thermodynamics of \((n+1)\)-dimensional charged topological Lovelock AdS black holes is investigated in detail in the grand Canonical Ensemble. Specifically, the specific heat at constant electric potential is calculated and the phase transition in the grand Canonical Ensemble is discussed. To probe the impact of the various parameters, we utilize the control variate method and solve the phase transition condition equation numerically for the cases \(k=1,-1\). There are two critical points for the case \(n=6, k=1\), while there is only one for the other cases. For \(k=0\), there exists no phase transition point. To figure out the nature of the phase transition in the grand Canonical Ensemble, we carry out an analytic check of the analog form of the Ehrenfest equations proposed by Banerjee et al. It is shown that Lovelock AdS black holes in the grand Canonical Ensemble undergo a second-order phase transition. To examine the phase structure in the grand Canonical Ensemble, we utilize the thermodynamic geometry method and calculate both the Weinhold metric and the Ruppeiner metric. It is shown that for both analytic and graphical results that the divergence structure of the Ruppeiner scalar curvature coincides with that of the specific heat. Our research provides one more example that Ruppeiner metric serves as a wonderful tool to probe the phase structures of black holes.
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non extended phase space thermodynamics of lovelock ads black holes in grand Canonical Ensemble
arXiv: General Relativity and Quantum Cosmology, 2015Co-Authors: Wenbiao LiuAbstract:Recently, extended phase space thermodynamics of Lovelock AdS black holes has been of great interest. To provide insight from a different perspective and gain a unified phase transition picture, non-extended phase space thermodynamics of $(n+1)$-dimensional charged topological Lovelock AdS black holes is investigated detailedly in the grand Canonical Ensemble. Specifically, the specific heat at constant electric potential is calculated and phase transition in the grand Canonical Ensemble is discussed. To probe the impact of the various parameters, we utilize the control variate method and solve the phase transition condition equation numerically for the case $k=1,-1$. There are two critical points for the case $n=6,k=1$ while there is only one for other cases. For $k=0$, there exists no phase transition point. To figure out the nature of phase transition in the grand Canonical Ensemble, we carry out an analytic check of the analog form of Ehrenfest equations proposed by Banerjee et al. It is shown that Lovelock AdS black holes in the grand Canonical Ensemble undergo a second order phase transition. To examine the phase structure in the grand Canonical Ensemble, we utilize the thermodynamic geometry method and calculate both the Weinhold metric and Ruppeiner metric. It is shown that for both analytic and graphical results that the divergence structure of the Ruppeiner scalar curvature coincides with that of the specific heat. Our research provides one more example that Ruppeiner metric serves as a wonderful tool to probe the phase structures of black holes.
Mihaly Mezei - One of the best experts on this subject based on the ideXlab platform.
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grand Canonical Ensemble monte carlo simulation of the dcpg proflavine crystal hydrate
Biophysical Journal, 1996Co-Authors: H Resat, Mihaly MezeiAbstract:The grand Canonical Ensemble Monte Carlo molecular simulation method is used to investigate hydration patterns in the crystal hydrate structure of the dCpG/proflavine intercalated complex. The objective of this study is to show by example that the recently advocated grand Canonical Ensemble simulation is a computationally efficient method for determining the positions of the hydrating water molecules in protein and nucleic acid structures. A detailed molecular simulation convergence analysis and an analogous comparison of the theoretical results with experiments clearly show that the grand Ensemble simulations can be far more advantageous than the comparable Canonical Ensemble simulations.
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Use of the Grand Canonical Ensemble in Potential of Mean Force Calculations
The Journal of Physical Chemistry, 1996Co-Authors: Haluk Resat, Mihaly Mezei, J. A. MccammonAbstract:Understanding and predicting the thermodynamics of association reactions at the microscopic level requires that it be possible to sample representative configurations of the reactants and solvent as a function of the reaction pathways. Because of geometric effects, certain methodological improvements in molecular simulation techniques are necessary before the reaction thermodynamics of complicated systems such as biopolymers with interlocking shapes can be investigated. Here, we propose the use of the grand Canonical Ensemble in molecular simulations when the traditional Canonical Ensemble based methods cannot appropriately account for the confined space effects. The success of the grand Canonical Ensemble molecular simulations in studying the association reaction profile is shown by testing it on simpler systems. Implications for future work and various possible application areas of the grand Canonical Ensemble simulations are discussed.
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Grand Canonical Ensemble Monte Carlo simulation of the dCpG/proflavine crystal hydrate
Biophysical journal, 1996Co-Authors: Haluk Resat, Mihaly MezeiAbstract:The grand Canonical Ensemble Monte Carlo molecular simulation method is used to investigate hydration patterns in the crystal hydrate structure of the dCpG/proflavine intercalated complex. The objective of this study is to show by example that the recently advocated grand Canonical Ensemble simulation is a computationally efficient method for determining the positions of the hydrating water molecules in protein and nucleic acid structures. A detailed molecular simulation convergence analysis and an analogous comparison of the theoretical results with experiments clearly show that the grand Ensemble simulations can be far more advantageous than the comparable Canonical Ensemble simulations.
Santiago Velasco - One of the best experts on this subject based on the ideXlab platform.
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Density-functional theory of inhomogeneous fluids in the Canonical Ensemble
Physical review letters, 2000Co-Authors: J A White, A. González, F. L. Román, Santiago VelascoAbstract:We present a density-functional approach for dealing with inhomogeneous fluids in the Canonical Ensemble. A general relation is proposed between the free-energy functionals in the Canonical and the grand Canonical Ensembles. The minimization of the Canonical-Ensemble free-energy functional gives rise to Euler-Lagrange equations which involve averaged Ornstein-Zernike equations of second and third order. The theory is especially appropriate for systems with a small, fixed number of particles. As an example of application we obtain accurate results for the density profile of a hard-sphere fluid in a closed spherical cavity that contains only a few particles.