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Molecular Dynamic Simulation of the Structure of Solvation Shells of Na+ and K+ in N,N-dimethylformamide at Various Temperatures

โœ Scribed by Yu. P. Pukhovskii; D. V. Sakharov; L. P. Safonova

Book ID
110389988
Publisher
SP MAIK Nauka/Interperiodica
Year
2002
Tongue
English
Weight
117 KB
Volume
43
Category
Article
ISSN
0022-4766

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๐Ÿ“œ SIMILAR VOLUMES

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Molecular dynamics simulation of the structure of ion solvation shells in N,N-dimethylformamide
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Molecular dynamics simulations with new reliable quantum-chemically derived potential have been performed for Na + , K + , Cl -and Br -ions in liquid N,N-dimethylformamide (DMFA) at 233, 298, and 318 K. Structural properties of ion solvation shells were investigated through the radial distribution f

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Molecular dynamic simulations of pure dimethyl sulfoxide, DMSO (216 molecules) and its "infinitely diluted solutions" of Na + and CI-(1 ion and 215 solvent molecules) have been performed at 298.15 K in NVT ensemble by using a force field model introduced by Liu, Mtiller-Plathe and van Gunsteren (J.