Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces

Langmuir

Volumn 31, Issue 23, 2015, Pages 6321-6331

  Corno, Marta ^a   Delle Piane, Massimo ^a   Monti, Susanna ^b   Moreno Couranjou, Maryline ^c   Choquet, Patrick ^c   Ugliengo, Piero ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b CNR   (Italy)

^c LUXEMBOURG INSTITUTE OF SCIENCE AND TECHNOLOGY   (Luxembourg)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLINE MATERIALS; DELTA FUNCTIONS; FUNCTIONAL GROUPS; INTERFACES (MATERIALS); MOLECULAR DYNAMICS; SILICATE MINERALS; SILICON;

CLASSICAL MOLECULAR DYNAMICS; DENSITY-FUNCTIONAL APPROACH; FORCE FIELD CALCULATIONS; FUNCTIONALIZED MATERIALS; FUNCTIONALIZED SILICA; FUNCTIONALIZED SURFACES; SURFACE FUNCTIONALITIES; VIBRATIONAL PROPERTIES;

SILICA;

ACID; ALKALI; SILICON DIOXIDE; WATER;

ADSORPTION; CHEMISTRY; ELECTRON; HYDROXYLATION; MOLECULAR DYNAMICS; QUANTUM THEORY; SURFACE PROPERTY; THERMODYNAMICS; VIBRATION;

ACIDS; ADSORPTION; ALKALIES; ELECTRONS; HYDROXYLATION; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SILICON DIOXIDE; SURFACE PROPERTIES; THERMODYNAMICS; VIBRATION; WATER;

EID: 84934941472     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/acs.langmuir.5b01828     Document Type: Article

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