Molecular mechanisms responsible for the structural changes occurring during geopolymerization: Multiscale simulation

AIChE Journal

Volumn 58, Issue 7, 2012, Pages 2241-2253

  White, Claire E ^a,b,c   Provis, John L ^a   Proffen, Thomas ^d   van Deventer, Jannie S J ^a  

^a UNIVERSITY OF MELBOURNE   (Australia)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

^c CENTER FOR NONLINEAR STUDIES   (United States)

^d OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

Aluminosilicates; Coarse graining; Density functional theory; Geopolymerization; Monte Carlo

Indexed keywords

ALKALINE SOLUTIONS; ALUMINOSILICATE GELS; ASSOCIATED MECHANISM; COARSE GRAINING; COARSE-GRAINED; DENSITY FUNCTIONALS; DISSOLVED SILICA; GEOPOLYMER GELS; GEOPOLYMERIZATION; METAKAOLINS; MOLECULAR MECHANISM; MONTE CARLO; MONTE CARLO MODELING; MULTI-SCALE SIMULATION; SOLID PRECURSORS; STRUCTURAL CHANGE;

ALUMINOSILICATES; DENSITY FUNCTIONAL THEORY; INORGANIC POLYMERS; SILICA; SOLVENTS;

MONTE CARLO METHODS;

EID: 84862018284     PISSN: 00011541     EISSN: 15475905     Source Type: Journal    
DOI: 10.1002/aic.12743     Document Type: Article

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