01434nas a2200157   4500008004100000022001400041245007800055210006900133260011000202300001600312490000700328520079300335100002501128700001501153856010801168       2014                        eng d  a1463-907600aModel atomistic protrusions favouring the ordering and retention of water0 aModel atomistic protrusions favouring the ordering and retention  aTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLANDbROYAL SOC CHEMISTRYcJUN  a15856-158650 v163 a<p>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.</p>1 aPandey, Prithvi, Raj1 aRoy, Sudip  uhttps://library.ncl.res.in/content/model-atomistic-protrusions-favouring-ordering-and-retention-water-0