Exact site–site bridge functions for dielectric consistent reference interaction site model: A test for ambient water
| Autor: | N. Georgi, Gennady N. Chuev, I. Vyalov |
|---|---|
| Rok vydání: | 2015 |
| Předmět: |
Physics
Interaction site Radial distribution Dielectric Ambient water Condensed Matter Physics Bridge (interpersonal) Integral equation Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials symbols.namesake Fourier transform Computational chemistry Materials Chemistry Water model symbols Statistical physics Physical and Theoretical Chemistry Spectroscopy |
| Zdroj: | Journal of Molecular Liquids. 205:67-73 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2014.09.001 |
| Popis: | We develop a method to extract site–site bridge functions from simulations of molecular liquids with the use of dielectric consistent reference interaction site model (DRISM). We reduce the problem to evaluations of short-range parts of direct correlation functions, providing consistent corrections to the DRISM integral equations. We reconstruct site–site bridge functions with the use of the corrected DRISM equations and Fourier transforms of simulated radial distribution functions. The performance of the algorithm has been tested for the SPC/E water model. The obtained bridge functions are quite close to those obtained with the use of the RISM approach. We evaluate structural properties of ambient water within the DRISM framework, using the bridge functions. All the calculated structural properties are in a good agreement with available experimental data. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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