Molecular dynamics modeling of the interface between surface functionalized graphitic structures and calcium-silicate-hydrate: Interaction energies, structure, and dynamics

Journal of Colloid and Interface Science

Volumn 323, Issue 2, 2008, Pages 349-358

  Sanchez, F ^a   Zhang, L ^a  

^a VANDERBILT UNIVERSITY   (United States)

Author keywords

Carbon nanostructure cement phase interfaces; Cementitious composites; Graphitic structure C S H interface; Molecular dynamics modeling; Surface functionalized graphitic structures

Indexed keywords

CALCIUM COMPOUNDS; COMPOSITE MATERIALS; COMPUTER SIMULATION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; NANOSTRUCTURES;

INTERACTION ENERGIES; SURFACE FUNCTIONALIZED GRAPHITIC STRUCTURES;

GRAPHITE;

AMINE; CALCIUM SILICATE; CARBON; CARBONYL DERIVATIVE; CARBOXYL GROUP; CARBOXYLIC ACID DERIVATIVE; CEMENT; FUNCTIONAL GROUP; GRAPHITE;

ARTICLE; BINDING AFFINITY; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; ELECTRICITY; ENERGY TRANSFER; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR MODEL; PRIORITY JOURNAL; SURFACE PROPERTY;

EID: 44649113707     PISSN: 00219797     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jcis.2008.04.023     Document Type: Article

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