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RESEARCH PRODUCT
Solute-induced Water Structure: Computer Simulation on a Model System
R. NotoMichele MiglioreS. L. ForniliFrancesco Sciortinosubject
ChemistryHydrogen bondGeneral Chemical EngineeringMonte Carlo methodAb initioCooperativityGeneral ChemistryCondensed Matter PhysicsChemical physicsComputational chemistryPolarizabilityModeling and SimulationWater modelDynamic Monte Carlo methodMoleculeGeneral Materials ScienceInformation Systemsdescription
Abstract Two series of Monte Carlo simulations have been carried out on a system consisting of 125 water molecules, one of which is kept fixed to simulate a water molecule whose mobility is restricted by a solute. The results are checked against similar simulations without restrictions, used as a control, and they show how the blocked molecule helps increase both the structural order and the connectivity of the hydrogen bond network. Cooperativity originating from proton polarizability of H-bonds and/or from many-body terms of interaction potentials cannot be involved since we use a rigid water model and ab initio pair potentials. The present findings are interpreted as indicative of a motion-dependent effect which is triggered by the blocked molecule and propagates along H-bonds. As has already been proposed, this effect might play a role in water-mediated solute—solute interactions.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1988-05-01 | Molecular Simulation |