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

Harvey, Jean-Phillipe and Asimow, Paul D. (2015) Current limitations of molecular dynamic simulations as probes of thermo-physical behavior of silicate melts. American Mineralogist, 100 (8-9). pp. 1866-1882. ISSN 0003-004X. https://resolver.caltech.edu/CaltechAUTHORS:20150903-153606558

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.2138/am-2015-5159DOIArticle
http://ammin.geoscienceworld.org/content/100/8-9/1866PublisherArticle
http://ammin.geoscienceworld.org/content/100/8-9/1866/suppl/DC1PublisherSupplementary Data Info
ORCID:
AuthorORCID
Asimow, Paul D.0000-0001-6025-8925
Additional Information:© 2015 Mineralogical Society of America. Manuscript received August 11, 2014. Manuscript accepted February 16, 2015. Manuscript handled by Keith Refson. J.P.H. was supported by the Texaco Fellowship from Caltech and by the Natural Sciences and Engineering Research Council of Canada through the award PDF-438524-2013; P.D.A. was supported by the U.S. NSF through Geoinformatics award EAR-1226270.
Funders:
Funding AgencyGrant Number
Texaco FellowshipUNSPECIFIED
Natural Sciences and Engineering Research Council of Canada (NSERC)PDF-438524-2013
NSFEAR-1226270
Subject Keywords:Molecular dynamics, ab initio calculations, classical thermodynamics, silicate melts
Issue or Number:8-9
Record Number:CaltechAUTHORS:20150903-153606558
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20150903-153606558
Official Citation: Jean-Philippe Harvey and Paul D. Asimow Current limitations of molecular dynamic simulations as probes of thermo-physical behavior of silicate melts American Mineralogist, August-September 2015, v. 100, p. 1866-1882, doi:10.2138/am-2015-5159
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:60061
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:03 Sep 2015 22:54
Last Modified:03 Oct 2019 08:53

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