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- W2085680173 abstract "Molecular dynamics simulations involving 500 and 1000 molecules are reported for the ST2 [7] and MCY [8] potential. The thermodynamic state corresponds to a density of ρ = 1 gcm−3 and a temperature around T = 400 K. Although traditionally used, atom-atom correlation functions are found to be inappropriate for a detailed discussion of the orientational structure. Therefore the complete analysis is based on the full angle-dependent pair correlation function g(R, Ω1, Ω2, Ω12). In the case of MCY considerable distortion of the ideal tetrahedral picture is observed. Although a collective property, the Kirkwood g-factor turns out to be a sensitive probe of the input potentials and differs by a factor of 3 as a consequence of the angle-dependent short-range forces of the MCY potential. The mutual consistence of local and asymptotic dielectric properties is carefully examined. Thus a unique dielectric constant of ϵMCY = 30 ± 5 is derived. Possible refinements of the MCY potential are discussed in order to bring the computed ϵMCY closer to the experimental value ϵexp = 51." @default.
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- W2085680173 date "1983-02-01" @default.
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- W2085680173 title "On the Orientational Structure and Dielectric Properties of Water. A Comparison of ST2 and MCY Potential" @default.
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- W2085680173 doi "https://doi.org/10.1002/bbpc.19830870212" @default.
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