Simulations of the quartz(10̄11)/water interface: A comparison of classical force fields, Ab initio molecular dynamics, and x-ray reflectivity experiments

Journal of Physical Chemistry C

Volumn 115, Issue 5, 2011, Pages 2076-2088

  Skelton, A A ^a   Fenter, P ^b   Kubicki, J D ^c   Wesolowski, D J ^d   Cummings, P T ^a,d  

^a VANDERBILT UNIVERSITY   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

^c PENNSYLVANIA STATE UNIVERSITY   (United States)

^d OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; AXIAL DENSITY; BULK LIQUID; CLASSICAL FORCE FIELDS; CLASSICAL MOLECULAR DYNAMICS; FORCE FIELDS; HYDROGEN BONDINGS; HYDROXYL ATOMS; HYDROXYL STRUCTURE; RADIAL DISTRIBUTION FUNCTIONS; SURFACE ATOMS; WATER CONTACT ANGLE; WATER DIPOLES; WATER INTERFACE; X RAY REFLECTIVITY;

ATOMS; CONTACT ANGLE; DISTRIBUTION FUNCTIONS; HYDROGEN BONDS; MOLECULAR DYNAMICS; QUARTZ; REFLECTION;

PHASE INTERFACES;

EID: 79952691816     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp109446d     Document Type: Article

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