Browsing Chemistry by Subject "Solvation"
Now showing items 1-2 of 2
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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 ... -
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 ...