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• W2104392603 abstract "We study fluids of heteronuclear two-center Lennard-Jones molecules with embedded point dipoles using both numerical simulation and integral equation theory. Extensive Monte Carlo simulations are performed for the structural, thermodynamic, and dielectric properties of two models of such fluids, with unusually long simulation runs to assure convergence of the dielectric constant. The results are used to test a generalization of a reference hypernetted chain approximation (RHNC-VM) used previously for nonpolar heteronuclear diatomics. Very good agreement is found between the two methods. We conclude that the RHNC-VM integral equation is a reliable method for studying both polar and nonpolar fluids of diatomic molecules." @default.
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• W2104392603 date "1996-05-01" @default.
• W2104392603 modified "2023-10-01" @default.
• W2104392603 title "Monte Carlo simulation and reference hypernetted chain equation results for structural, thermodynamic, and dielectric properties of polar heteronuclear diatomic fluids" @default.
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• W2104392603 doi "https://doi.org/10.1063/1.471388" @default.
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