Kinetic Monte Carlo simulation of the synthesis of periodic mesoporous silicas SBA-2 and STAC-1: Generation of realistic atomistic models

Journal of Physical Chemistry C

Volumn 116, Issue 39, 2012, Pages 20966-20974

  Ferreiro Rangel, Carlos A ^a   Lozinska, Magdalena M ^b   Wright, Paul A ^b   Seaton, Nigel A ^a,c   Düren, Tina ^a  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

^b UNIVERSITY OF ST ANDREWS   (United Kingdom)

^c UNIVERSITY OF ABERTAY DUNDEE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC MODELS; CLOSE PACKING; INTERCONNECTED NETWORK; INTERCONNECTED PORES; KINETIC MONTE CARLO; KINETIC MONTE CARLO SIMULATION; KMC SIMULATIONS; LOW PRESSURES; MESOPOROUS SILICA; MICELLE AGGREGATION; NITROGEN ISOTHERMS; PORE MODELS; PORE SHAPE; PORE SURFACE; PRESENCE OF WATER; QUANTITATIVE AGREEMENT; REGULAR NETWORKS; SEPARATION PROCESS; SIMULATED MATERIALS; SPHERICAL MICELLES; TRANSMISSION ELECTRON MICROSCOPY TEM; TWO-MATERIALS; UNIT CELL SIZE; WALL DENSITY;

ADSORPTION; CALCINATION; COMPUTER SIMULATION; MICELLES; MONTE CARLO METHODS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SILICA; TRANSMISSION ELECTRON MICROSCOPY; X RAY DIFFRACTION;

MESOPOROUS MATERIALS;

EID: 84867156690     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp307610a     Document Type: Article

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