Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

8-2015

Journal or Book Title

Journal of Physical Chemistry Letters

Volume

6

Issue

18

First Page

3555

Last Page

3559

DOI

10.1021/acs.jpclett.5b01702

Abstract

The direct simulation of the solid–liquid water interface with the effective fragment potential (EFP) via the constant enthalpy and pressure (NPH) ensemble was used to estimate the melting temperature (Tm) of ice-Ih. Initial configurations and velocities, taken from equilibrated constant pressure and temperature (NPT) simulations at P = 1 atm and T = 305 K, 325 K and 399 K, respectively, yielded corresponding Tm values of 378 ± 16 K, 382 ± 14 K and 384 ± 15 K. These estimates are consistently higher than experiment, albeit to the same degree as previously reported estimates using density functional theory (DFT)-based Born–Oppenheimer simulations with the Becke-Lee–Yang–Parr functional plus dispersion corrections (BLYP-D).

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry Letters 6 (2015): 3555, doi:10.1021/acs.jpclett.5b01702. Copyright 2015 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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