Ab initio molecular dynamics study of adsorption sites on the (001) surfaces of 1:1 dioctahedral clay minerals

Journal of Physical Chemistry B

Volumn 106, Issue 44, 2002, Pages 11515-11525

  Tunega, Daniel ^a,b,c   Benco, Lubomir ^b,c   Haberhauer, Georg ^a   Gerzabek, Martin H ^a   Lischka, Hans ^b  

^a ARC SEIBERSDORF RESEARCH GMBH   (Austria)

^b UNIVERSITY OF VIENNA   (Austria)

^c INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMIC SIMULATIONS;

ACETIC ACID; ADSORPTION; CHEMICAL RELAXATION; CLAY MINERALS; COMPUTER SIMULATION; HYDROGEN BONDS; HYDROPHILICITY; PROTONS; SURFACE CHEMISTRY;

MOLECULAR DYNAMICS;

EID: 0037038531     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp026391g     Document Type: Article

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