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How the unit cell surface charge distribution affects the energetics of ion–solvent interactions in simulations

dc.contributor.authorRoberts, James E.en_US
dc.contributor.authorSchnitker, Jurgenen_US
dc.date.accessioned2010-05-06T22:46:30Z
dc.date.available2010-05-06T22:46:30Z
dc.date.issued1994-09-15en_US
dc.identifier.citationRoberts, James E.; Schnitker, Jurgen (1994). "How the unit cell surface charge distribution affects the energetics of ion–solvent interactions in simulations." The Journal of Chemical Physics 101(6): 5024-5031. <http://hdl.handle.net/2027.42/70827>en_US
dc.identifier.urihttps://hdl.handle.net/2027.42/70827
dc.description.abstractThe evaluation of the electrostatic potential in condensed phase simulations normally includes an ‘‘extrinsic’’ contribution that manifests natural imbalances in the surface charge distribution of the microscopic unit cell. Most directly affected are ion–solvent interaction energies, and depending on whether the specific simulation conditions eliminate the extrinsic potential or not, these energies can vary by a considerable amount. This is illustrated by examining simulations of dilute aqueous solutions of Cl− and Fe2+ that use either a cutoff scheme or Ewald summation. It is found that the ion–water potential energy can vary with the type of boundary condition by as much as ≊60 kJ mol−1 for Cl− and ≊800 kJ mol−1 for Fe2+. The difference is exclusively due to the extrinsic potential effect and it is easy to calculate an appropriate correction term.en_US
dc.format.extent3102 bytes
dc.format.extent1134497 bytes
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dc.format.mimetypeapplication/pdf
dc.publisherThe American Institute of Physicsen_US
dc.rights© The American Institute of Physicsen_US
dc.titleHow the unit cell surface charge distribution affects the energetics of ion–solvent interactions in simulationsen_US
dc.typeArticleen_US
dc.subject.hlbsecondlevelPhysicsen_US
dc.subject.hlbtoplevelScienceen_US
dc.description.peerreviewedPeer Revieweden_US
dc.contributor.affiliationumDepartment of Chemistry, University of Michigan, Ann Arbor, Michigan 48109‐1055en_US
dc.description.bitstreamurlhttp://deepblue.lib.umich.edu/bitstream/2027.42/70827/2/JCPSA6-101-6-5024-1.pdf
dc.identifier.doi10.1063/1.467425en_US
dc.identifier.sourceThe Journal of Chemical Physicsen_US
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dc.owningcollnamePhysics, Department of


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