Atomistic modelling of adsorption and segregation at inorganic solid interfaces

Molecular Simulation

Volumn 35, Issue 7, 2009, Pages 584-608

  Allen, Jeremy P ^a   Gren, Wojciech ^a   Molinari, Marco ^b   Arrouvel, Corinne ^a   Maglia, Filippo ^b   Parker, Stephen C ^a  

^a University of Bath Claverton Down   (United Kingdom)

^b UNIVERSITY OF PAVIA   (Italy)

Author keywords

Calcium hydroxide; Calcium oxide; Ceria; Energy minimisation; LTA; Molecular dynamics; Quartz

Indexed keywords

ATOMISTIC MODELLING; ATOMISTIC SIMULATIONS; CALCIUM HYDROXIDES; CALCIUM OXIDE; CERIA; DOPANT SEGREGATION; ENERGY MINIMISATION; GADOLINIUM DOPED CERIA; ICE-LIKE STRUCTURE; INORGANIC SOLIDS; MOLECULAR DYNAMICS SIMULATIONS; ORGANIC ADSORPTION; POROUS SURFACE; QUARTZ SURFACES; SILICA-WATER INTERFACE; STATIC SIMULATIONS; TILT BOUNDARIES; WATER INTERFACE; WATER STRUCTURE;

ADSORPTION; CALCIUM; CALCIUM ALLOYS; CALCIUM CARBONATE; CERIUM COMPOUNDS; DOPING (ADDITIVES); GADOLINIUM; GRAIN BOUNDARIES; HYDRATED LIME; LIME; MAGNESIUM; MOLECULAR DYNAMICS; OXIDE MINERALS; OXYGEN; OXYGEN VACANCIES; QUARTZ; SEGREGATION (METALLOGRAPHY); SILICA; THERMOANALYSIS; TRANSPORT PROPERTIES;

PHASE INTERFACES;

EID: 73349132008     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020902774570     Document Type: Article

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