Confined water dissociation in microporous defective silicates: Mechanism, dipole distribution, and impact on substrate properties

Journal of the American Chemical Society

Volumn 134, Issue 4, 2012, Pages 2208-2215

  Manzano, Hegoi ^a,e   Moeini, Sina ^a   Marinelli, Francis ^b   Van Duin, Adri C T ^c   Ulm, Franz Josef ^a   Pellenq, Roland J M ^a,d  

^a Massachusetts Institute of Technology   (United States)

^b AIX MARSEILLE UNIVERSITÉ   (France)

^c The Pennsylvania State University   (United States)

^d CNRS   (France)

^e UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

C-S-H GEL; CALCIUM SILICATE HYDRATE; CONFINED ENVIRONMENT; CONFINED WATER; DIPOLE DISTRIBUTION; DISORDERED PORES; FORCE FIELDS; HYDROXYL GROUPS; LAYERED STRUCTURES; MAIN COMPONENT; MATRIX; MICROPOROUS; MOLECULAR DYNAMICS SIMULATIONS; SUBSTRATE PROPERTIES; THREE-DIMENSIONAL STRUCTURE; WATER AFFINITY; WATER DISSOCIATION; WATER POLARIZATION;

BEHAVIORAL RESEARCH; CONFINED FLOW; DISSOCIATION; GELS; HYDRATES; HYDROPHILICITY; MICROPOROSITY; MICROPOROUS MATERIALS; MOLECULAR DYNAMICS; REACTION KINETICS; SILICATE MINERALS;

CALCIUM SILICATE;

CALCIUM SILICATE; HYDROXYL GROUP; SILICATE; WATER;

ARTICLE; CHEMICAL REACTION; DIPOLE; DISSOCIATION; ENVIRONMENT; HYDROPHILICITY; THREE DIMENSIONAL IMAGING;

PARTICLE SIZE; POROSITY; SILICATES; SOLUBILITY; SURFACE PROPERTIES; THERMODYNAMICS; WATER;

EID: 84856488079     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja209152n     Document Type: Article

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