Atomistic simulation of water intrusion-extrusion in ITQ-4 (IFR) and ZSM-22 (TON): The role of silanol defects

Journal of Physical Chemistry C

Volumn 115, Issue 44, 2011, Pages 21942-21953

  Bushuev, Yuriy G ^a,b   Sastre, German ^b  

^a IVANOVO STATE UNIVERSITY OF CHEMISTRY AND TECHNOLOGY   (Russian Federation)

^b INSTITUTO DE TECNOLOGÍA QUÍMICA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC SIMULATIONS; BULK WATER; CHANNEL SIZES; CLUSTERIZATION; EXCESS ENERGY; HIGH PRESSURE; IN-CHANNELS; MECHANICAL ENERGIES; MOLECULAR MECHANICS SIMULATION; PURE SILICA ZEOLITES; SILANOL DEFECTS; SILANOL GROUPS; SMALL CHANNELS; STABILIZE SYSTEMS; WATER CLUSTER; WATER INTRUSIONS;

CHEMICAL STABILITY; DEFECTS; EXTRUSION; HYDROPHILICITY; HYDROSTATIC PRESSURE; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; SILICA; SILICATE MINERALS;

WATER CONTENT;

EID: 80455158274     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp207020w     Document Type: Article

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