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Three- and Four-Site Models for Heavy Water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW

preprint
submitted on 17.03.2021, 12:29 and posted on 18.03.2021, 07:19 by Johanna-Barbara Linse, Jochen S. Hub
Heavy water or deuterium oxide, D2O, is used as solvent in various biophysical and chemical experiments. To model such experiments with molecular dynamics simulations, effective pair potentials for heavy water are required that reproduce the well-known physicochemical differences relative to light water. We present three effective pair potentials for heavy water, denoted SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW. The models were parametrized by modifying widely used three- and four-site models for light water, with aim of maintaining the specific characteristics of the light water models. At room temperature, the SPC/E-HW and TIP3P-HW capture the modulations relative to light water of the mass and electron densities, heat of vaporization, diffusion coefficient, and water structure. TIP4P/2005-HW captures in addition the density of heavy water over a wide temperature range.

Funding

Deutsche Forschungsgemeinschaft, grant HU 1971/3-1

History

Email Address of Submitting Author

jochen.hub@uni-saarland.de

Institution

Saarland University

Country

Germany

ORCID For Submitting Author

0000-0001-7716-1767

Declaration of Conflict of Interest

None.

Exports

ChemRxiv

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