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Molecular Simulation of Ion Transport at the Water/Vapor Interface
(Scientific Research, 2012-08)
Molecular dynamics was used to quantify the role of the size, charge and polarisability of F–
, Cl–
, Br–
, I–
and Na+
ions in
their distribution in the water/vapour interface system. Our results show that the ...
Molecular Dynamics Simulations of Atomistic Detailed Hydration Structures of Poly(vinyl methyl ether)
(2015-11)
Molecular dynamics simulations have been performed on the aqueous solutions of Poly(vinyl methyl ether) (PVME) at various concentrations. Both radial and spatial distribution functions are used to investigate the detailed ...