Model atomistic protrusions favouring the ordering and retention of water

TitleModel atomistic protrusions favouring the ordering and retention of water
Publication TypeJournal Article
Year of Publication2014
AuthorsPandey, PRaj, Roy, S
JournalPhysical Chemistry Chemical Physics
Volume16
Issue30
Pagination15856-15865
Date PublishedJUN
ISSN1463-9076
Abstract

The ordering of water molecules near model linear atomistic protrusions is studied using classical molecular dynamics simulations. The protrusions are made up of Lennard-Jones particles of hydrophobic and hydrophilic blocks. Simulations are performed at a range of temperatures and pressures, keeping the position of the protrusions fixed. At different temperatures and pressures, the ordering and residence time of water molecules is enhanced on the surface of the hydrophilic block. Detailed analysis of the systems shows that the surface region is potentially the most energetically favorable for water molecules, which is consistent with the tetrahedral ordering of water molecules. A competition between energetics and structuring is observed from residence time calculations.

DOI10.1039/c4cp00094c
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)4.68
Divison category: 
Physical and Materials Chemistry