A Dynamic Charge Potential for Water

ORAL

Abstract

We present a new \textit{ab initio} based interatomic potential for water clusters and liquid water capable of accounting for electronic induction through hydrogen bonding and non-bonding interactions. Though the functional form of the potential is similar to embedded atom method (EAM) formulations, an important difference lies in the fact that the atomic electron densities are environment dependent. This study modifies EAM methods to describe systems, like water, where the role of induction is vital.

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Authors

  • Krishna Muralidharan

    University of Florida

  • R.F. Kelly

    SVT Associates, Department of Material Science and Engineering, Department of Chemistry, University of Florida, Florida International University, WebAssign, North Carolina State University, Broughton High School, Dept.~of Chemistry, Univ.~of Florida, Dept.~of Physics, Univ.~of Florida, National High Magnetic Field Laboratory, Florida State University, Tallahassee, FL 32306, USA, Center for Superconductivity Research, Dept. of Physics, University of Maryland, College Park, MD, 20742, USA, Dept. of Physics, University of Florida, 32611, USA, Experimentalphysik VI, Center for Electronic Correlations and Magnetism, Institute of Physics, Augsburg, Germany, Physics \& Astronomy, UNC-CH, Chapel Hill, NC, University of North Carolina, Auburn University, University of Virginia, Tech. Univ. Eindhoven, University of Florida, Los Alamos National Labs, University of New Mexico, Advanced Materials Research Institute, University of New Orleans, New Orleans, LA, Department of Physics, University of Florida, UF, NHMFL, FSU / NHMFL, FSU, University of Arkansas, Dept. of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA, Dept. of Physics, University of Florida, Gainesville, FL 32611-8440, USA, Dept. Chemistry Florida State Univeristy, University of Brewen, Tohoku University, Okayama University, Dept of Chemistry, Florida State University, Dept. of Chemistry, Florida State University, National High Magnetic Field Laboratory, Tallahassee, FL, Laboratoire Lois Neel, Grenoble, France, Dept. of Chemistry, Texas A\&M University, Tsinghua Univ., INEL, JINR, Vanderbilt Univ./LBNL, Vanderbilt Univ., SVT Associates, Inc., Department of Chemical Engineering, University of Florida, Department of Materials Science and Engineering, University of Florida, Department of Electrical Engineering, National Central University, Taiwan, University of Miami, North Carolina Central University, University of Missouri Rolla, AB Millimetre, France, Thomas Keating Ltd., UK, Dept. of Physics, Univ. of Florida, Department of Material Science and Engineering University of Florida, Department of Chemistry University of Florida, Department of Chemical Eng. University of Florida, Naval Research Lab, Washington, DC, University of Rajshahi, LENIN All Russian Electrotechnical Institute, Moscow, Russia, Independent Researcher, Argentina

  • R.F. Kelly

    SVT Associates, Department of Material Science and Engineering, Department of Chemistry, University of Florida, Florida International University, WebAssign, North Carolina State University, Broughton High School, Dept.~of Chemistry, Univ.~of Florida, Dept.~of Physics, Univ.~of Florida, National High Magnetic Field Laboratory, Florida State University, Tallahassee, FL 32306, USA, Center for Superconductivity Research, Dept. of Physics, University of Maryland, College Park, MD, 20742, USA, Dept. of Physics, University of Florida, 32611, USA, Experimentalphysik VI, Center for Electronic Correlations and Magnetism, Institute of Physics, Augsburg, Germany, Physics \& Astronomy, UNC-CH, Chapel Hill, NC, University of North Carolina, Auburn University, University of Virginia, Tech. Univ. Eindhoven, University of Florida, Los Alamos National Labs, University of New Mexico, Advanced Materials Research Institute, University of New Orleans, New Orleans, LA, Department of Physics, University of Florida, UF, NHMFL, FSU / NHMFL, FSU, University of Arkansas, Dept. of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA, Dept. of Physics, University of Florida, Gainesville, FL 32611-8440, USA, Dept. Chemistry Florida State Univeristy, University of Brewen, Tohoku University, Okayama University, Dept of Chemistry, Florida State University, Dept. of Chemistry, Florida State University, National High Magnetic Field Laboratory, Tallahassee, FL, Laboratoire Lois Neel, Grenoble, France, Dept. of Chemistry, Texas A\&M University, Tsinghua Univ., INEL, JINR, Vanderbilt Univ./LBNL, Vanderbilt Univ., SVT Associates, Inc., Department of Chemical Engineering, University of Florida, Department of Materials Science and Engineering, University of Florida, Department of Electrical Engineering, National Central University, Taiwan, University of Miami, North Carolina Central University, University of Missouri Rolla, AB Millimetre, France, Thomas Keating Ltd., UK, Dept. of Physics, Univ. of Florida, Department of Material Science and Engineering University of Florida, Department of Chemistry University of Florida, Department of Chemical Eng. University of Florida, Naval Research Lab, Washington, DC, University of Rajshahi, LENIN All Russian Electrotechnical Institute, Moscow, Russia, Independent Researcher, Argentina

  • R.F. Kelly

    SVT Associates, Department of Material Science and Engineering, Department of Chemistry, University of Florida, Florida International University, WebAssign, North Carolina State University, Broughton High School, Dept.~of Chemistry, Univ.~of Florida, Dept.~of Physics, Univ.~of Florida, National High Magnetic Field Laboratory, Florida State University, Tallahassee, FL 32306, USA, Center for Superconductivity Research, Dept. of Physics, University of Maryland, College Park, MD, 20742, USA, Dept. of Physics, University of Florida, 32611, USA, Experimentalphysik VI, Center for Electronic Correlations and Magnetism, Institute of Physics, Augsburg, Germany, Physics \& Astronomy, UNC-CH, Chapel Hill, NC, University of North Carolina, Auburn University, University of Virginia, Tech. Univ. Eindhoven, University of Florida, Los Alamos National Labs, University of New Mexico, Advanced Materials Research Institute, University of New Orleans, New Orleans, LA, Department of Physics, University of Florida, UF, NHMFL, FSU / NHMFL, FSU, University of Arkansas, Dept. of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA, Dept. of Physics, University of Florida, Gainesville, FL 32611-8440, USA, Dept. Chemistry Florida State Univeristy, University of Brewen, Tohoku University, Okayama University, Dept of Chemistry, Florida State University, Dept. of Chemistry, Florida State University, National High Magnetic Field Laboratory, Tallahassee, FL, Laboratoire Lois Neel, Grenoble, France, Dept. of Chemistry, Texas A\&M University, Tsinghua Univ., INEL, JINR, Vanderbilt Univ./LBNL, Vanderbilt Univ., SVT Associates, Inc., Department of Chemical Engineering, University of Florida, Department of Materials Science and Engineering, University of Florida, Department of Electrical Engineering, National Central University, Taiwan, University of Miami, North Carolina Central University, University of Missouri Rolla, AB Millimetre, France, Thomas Keating Ltd., UK, Dept. of Physics, Univ. of Florida, Department of Material Science and Engineering University of Florida, Department of Chemistry University of Florida, Department of Chemical Eng. University of Florida, Naval Research Lab, Washington, DC, University of Rajshahi, LENIN All Russian Electrotechnical Institute, Moscow, Russia, Independent Researcher, Argentina