Structure simulation of mesoporous molecular sieves

被引：0

作者：

Kleestorfer, K ^{[1
]}

Vinek, H ^{[1
]}

Jentys, A ^{[1
]}

机构：

[1] Vienna Tech Univ, Inst Phys Chem, A-1060 Vienna, Austria

来源：

MESOPOROUS MOLECULAR SIEVES 1998 | 1998年 / 117卷

关键词：

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structural properties of mesoporous molecular sieves with MCM-41 like structure were studied by Molecular Dynamics simulations. The ratio between the wall thickness and the pore diameter was varied and the stabilization energy of the lattice was determined. With decreasing wall thickness an increase of the stabilization energy was observed. Structures with partially interrupted walls were found to be energetically highly unstable.

引用

页码：37 / 43

页数：7

共 11 条

[1] A NEW FAMILY OF MESOPOROUS MOLECULAR-SIEVES PREPARED WITH LIQUID-CRYSTAL TEMPLATES [J].

BECK, JS ;

VARTULI, JC ;

ROTH, WJ ;

LEONOWICZ, ME ;

KRESGE, CT ;

SCHMITT, KD ;

CHU, CTW ;

OLSON, DH ;

SHEPPARD, EW ;

MCCULLEN, SB ;

HIGGINS, JB ;

SCHLENKER, JL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (27) :10834-10843

[2] Voids in variable chemical surroundings: Mesoporous metal oxides [J].

Behrens, P .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1996, 35 (05) :515-518

[3] From microporous to mesoporous molecular sieve materials and their use in catalysis [J].

Corma, A .

CHEMICAL REVIEWS, 1997, 97 (06) :2373-2419

[4] Diffuse wall structure and narrow mesopores in highly crystalline MCM-41 materials studied by X-ray diffraction [J].

Edler, KJ ;

Reynolds, PA ;

White, JW ;

Cookson, D .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1997, 93 (01) :199-202

[5] MODEL STRUCTURES FOR MCM-41 MATERIALS - A MOLECULAR-DYNAMICS SIMULATION [J].

FEUSTON, BP ;

HIGGINS, JB .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (16) :4459-4462

[6]

JENTYS A, 1998, UNPUB MICROP MAT

[7] Characterization of MCM-41 using molecular simulation: Heterogeneity effects [J].

Maddox, MW ;

Olivier, JP ;

Gubbins, KE .

LANGMUIR, 1997, 13 (06) :1737-1745

[8]

*MOL SIM, 1996, DISC 2 9 8

[9]

OLDROYD RD, 1997, J CHEM SOC CHEM COMM, P2025

[10]

Sayari A, 1996, STUD SURF SCI CATAL, V102, P1

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