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American Mineralogist

Journal of Earth and Planetary Materials

Ed. by Baker, Don / Xu, Hongwu / Swainson, Ian


IMPACT FACTOR 2017: 2.645

CiteScore 2017: 2.31

SCImago Journal Rank (SJR) 2017: 1.440
Source Normalized Impact per Paper (SNIP) 2017: 1.059

Online
ISSN
1945-3027
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Volume 100, Issue 8-9

Issues

Current limitations of molecular dynamic simulations as probes of thermo-physical behavior of silicate melts

Jean-Philippe Harvey
  • Corresponding author
  • Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, California 91125, U.S.A.
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/ Paul D. Asimow
  • Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, California 91125, U.S.A.
  • Other articles by this author:
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Published Online: 2015-08-12 | DOI: https://doi.org/10.2138/am-2015-5159

Abstract

Molecular dynamic simulations offer promise as an essential tool, complementary to experiments, for expanding the reach of computational thermodynamics in igneous petrology by evaluating excess thermodynamic properties of multicomponent silicate melts. However, we present evidence suggesting that current practices in simulation may not achieve the precision needed to predict complex phase equilibria relevant to modeling the Earth’s interior evolution. We highlight the importance of quantification of the chemical short-range order in terms of cation-cation pairs in the melt and its impact on different kinetic aspects of molecular dynamic simulations. We analyze published molecular dynamic simulation studies of silicate melts to identify specific criteria and best practices for achieving and demonstrating equilibrium and producing accurate results. Finally, we propose a list of experimental and numerical investigations that need to be performed in the future to ensure full consistency between these two approaches to reduce the gap in our fundamental understanding of silicate melts between the atomic level and the macroscopic scale.

Keywords: Molecular dynamics; ab initio calculations; classical thermodynamics; silicate melts

About the article

Received: 2014-08-11

Accepted: 2015-02-16

Published Online: 2015-08-12

Published in Print: 2015-08-01


Citation Information: American Mineralogist, Volume 100, Issue 8-9, Pages 1866–1882, ISSN (Online) 1945-3027, ISSN (Print) 0003-004X, DOI: https://doi.org/10.2138/am-2015-5159.

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© 2015 by Walter de Gruyter Berlin/Boston.

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