Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl-, methanol, and formic acid using a reactive force field

Journal of Materials Research

Volumn 28, Issue 3, 2013, Pages 513-520

  Kim, Sung Yup ^a   Van Duin, Adri C T ^a   Kubicki, James D ^b  

^a The Pennsylvania State University   (United States)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANATASE NANOPARTICLES; DENSITY FUNCTIONAL THEORIES (DFT); DISSOCIATIVE ADSORPTION; FORCE FIELDS; MOLECULAR DYNAMICS SIMULATIONS; REACTIVE FORCE FIELD; RUTILE AND ANATASE; TIO;

ADSORPTION; DENSITY FUNCTIONAL THEORY; FORMIC ACID; METHANOL; MOLECULAR DYNAMICS; ORGANIC SOLVENTS; OXIDE MINERALS; SODIUM; TITANIUM DIOXIDE;

NANOPARTICLES;

EID: 84873316391     PISSN: 08842914     EISSN: 20445326     Source Type: Journal    
DOI: 10.1557/jmr.2012.367     Document Type: Article

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