Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 13, Issue 4, Pages 1778-1784Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.6b01248
Keywords
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Funding
- National Science Foundation [CHE-1453204, ACI-1053575]
- U.S. DOE by LLNL [DE-AC52-07NA27344]
- DOE Office of Science User Facility [DE-AC02-06CH11357]
- Extreme Science and Engineering Discovery Environment (XSEDE)
- University of California, San Diego through Frontiers of Innovation Scholars Program (FISP)
- U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1453204] Funding Source: National Science Foundation
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Many-body effects in ice are investigated through a systematic analysis of the lattice energies of several proton ordered and disordered phases, which are calculated with different flexible water models, ranging from pairwise additive (q-TIP4P/F) to polarizable (TTM3-F and AMOE-BA BA) and explicit many-body (MB-pol) potential energy functions. Comparisons with available experimental and diffusion Monte Carlo data emphasize the importance of an accurate description of the individual terms of the many-body expansion of the interaction energy between water molecules for the correct prediction of the energy ordering of the ice phases. Further analysis of the MB-pol results, in terms of fundamental energy contributions, demonstrates that the differences in lattice energies between different ice phases are sensitively dependent on the subtle balance between short-range two-body and three-body interactions, many-body induction, and dispersion energy. By correctly reproducing many-body effects at both short range and long range, it is found that MB-pol accurately predicts the energetics of different ice phases, which provides further support for the accuracy of MB-pol in representing the properties of water from the gas to the condensed phase.
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