First-principles molecular dynamics simulations of NH 4 + and CH3COO- adsorption at the aqueous quartz interface

Journal of Chemical Physics

Volumn 137, Issue 22, 2012, Pages

  Wright, Louise B ^a   Walsh, Tiffany R ^b  

^a UNIVERSITY OF WARWICK   (United Kingdom)

^b DEAKIN UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS INTERFACES; ATOMIC RESOLUTION; CAR-PARRINELLO SIMULATION; FIRST-PRINCIPLES SIMULATIONS; FIRST-PRINCIPLES STUDY; INORGANIC SUBSTRATES; LIQUID WATER; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR LEVELS; MOLECULAR SIMULATIONS; SOLVATION EFFECT; STRUCTURAL INFORMATION; SUSTAINABLE MANUFACTURING;

ADSORPTION; AMMONIUM COMPOUNDS; CARBOXYLATION; FUNCTIONAL GROUPS; LIQUIDS; MOLECULAR DYNAMICS; QUARTZ; SUBSTRATES;

PHASE INTERFACES;

ACETIC ACID DERIVATIVE; QUATERNARY AMMONIUM DERIVATIVE; SILICON DIOXIDE; WATER;

ADSORPTION; ARTICLE; CHEMISTRY; CONFORMATION; MOLECULAR DYNAMICS;

ACETATES; ADSORPTION; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; QUARTZ; QUATERNARY AMMONIUM COMPOUNDS; WATER;

EID: 84871207304     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4769727     Document Type: Article

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