Is the calcite-water interface understood? Direct comparisons of molecular dynamics simulations with specular X-ray reflectivity data

Journal of Physical Chemistry C

Volumn 117, Issue 10, 2013, Pages 5028-5042

  Fenter, Paul ^a   Kerisit, Sebastien ^b   Raiteri, Paolo ^c   Gale, Julian D ^c  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^c CURTIN UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL MOLECULAR DYNAMICS; INTERFACIAL STRUCTURES; LEVEL OF CONSISTENCIES; MOLECULAR DYNAMICS SIMULATIONS; QUANTITATIVE COMPARISON; REACTIVE FORCE FIELD; SPECULAR X-RAY REFLECTIVITIES; STRUCTURAL PARAMETER;

CALCITE; MOLECULAR DYNAMICS;

COMPUTER SIMULATION;

EID: 84875144392     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp310943s     Document Type: Article

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