Free energy determination of phase coexistence in model C60: A comprehensive Monte Carlo study
نویسندگان
چکیده
منابع مشابه
Direct determination of liquid phase coexistence by Monte Carlo simulations.
A formalism to determine coexistence points by means of Monte Carlo simulations is presented. The general idea of the method is to perform a simulation simultaneously in several unconnected boxes which can exchange particles. At equilibrium, most of the boxes will be occupied by a homogeneous phase. The compositions of these boxes yield coexisting points on the binodal. However, since the overa...
متن کاملTheoretical description of phase coexistence in model C60.
We have investigated the phase diagram of a pair interaction model of C60 fullerene [L. A. Girifalco, J. Phys. Chem. 96, 858 (1992)], in the framework provided by two integral equation theories of the liquid state, namely, the modified hypernetted chain (MHNC) implemented under a global thermodynamic consistency constraint, and the self-consistent Ornstein-Zernike approximation (SCOZA), and by ...
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The principles behind the computation of protein-ligand binding free energies by Monte Carlo integration are described in detail. The simulation provides gas-phase binding free energies that can be converted to aqueous energies by solvation corrections. The direct integration simulation has several characteristics beneficial to free-energy calculations. One is that the number of parameters that...
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15 صفحه اولModel-Free Monte Carlo-like Policy Evaluation
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2003
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1525800