On the calculation of diffusion coefficients in confined fluids and interfaces with an application to the liquid-vapor interface of water

Article Abstract:

A general method to calculate the self-diffusion coefficient tensor from molecular dynamics (MD) in a finite region is proposed. The results revealed that far from the interface the diffusion tensor is found of distance as expected, and the diffusion coefficient has the value D approximately is 0.22 A degree 2/ps, in agreement with what is found in the bulk liquid.

Fluids

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Comment on "can a continuum solvent model reproduce the free energy landscape of a beta-hairpin folding in water?" The Poisson-Boltzmann equation

Article Abstract:

A modified Delphi model combined with a molecular dynamics method is devised to calculate the free energy landscape of a small protein. Based on the replica exchange method (REM), the molecular dynamics method is used to sample the conformational space of the beta-hairpin, the C-terminus beta-hairpin of protein G, as before.

Science & research, Research, Proteins, Delphi technique

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Hydrogen-bond dynamics in the air-water interface

Article Abstract:

Hydrogen-bond (H-bond) dynamics in the air-water interface is studied by molecular dynamics simulations. The dynamics of breaking and forming hydrogen bonds in the air-water interface is revealed to be faster than in bulk water for the polarizable water models.

New York, Comparative analysis, Atmospheric chemistry, Water chemistry, Hydrogen bonding, Hydrogen bonds

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