A stochastic dynamics simulation study associated with hydration force and friction memory effect
Article Abstract:
A new simulation approach for combining hydration force with generalized Langevin dynamics (GLD) is developed that is taken for the friction kernel. The results show that the extra mean force and the friction memory effect of the solvent in the simulations can increase the molecular flexibility and reduce the total number of intramolecular H-bonds.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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Hydration of Sr2(super +) in hydrothermal solutions from ab initio molecular dynamics
Article Abstract:
The dynamical properties of the strontium hydration shell as a function of temperature is used to study the ab initio molecular dynamics calculations. The first hydration shell is left by the Sr--O distance waters, during the simulation.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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Ab initio molecular dynamics study of the hydration of a sodium smectite clay
Article Abstract:
Ab initio molecular dynamics simulations were performed to study the hydration of a sodium smectite clay. The results suggest that, because of the two-surface geometry in clays, intercalated water was prevented from freezing.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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