Structure simulation of mesoporous molecular sieves

K. Kleestorfer; H. Vinek; A. Jentys

doi:10.1016/s0167-2991(98)80975-0

Structure simulation of mesoporous molecular sieves

K. Kleestorfer, H. Vinek, A. Jentys

Technical University of Vienna

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	37-43
Number of pages	7
Journal	Studies in Surface Science and Catalysis
Volume	117
DOIs	https://doi.org/10.1016/s0167-2991(98)80975-0
State	Published - 1998
Externally published	Yes

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title = "Structure simulation of mesoporous molecular sieves",

abstract = "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.",

author = "K. Kleestorfer and H. Vinek and A. Jentys",

note = "Funding Information: The work was supported by the “Fonds zur Forderung der Wissenschaftlichen Forschung” under project P10874 CHE.",

year = "1998",

doi = "10.1016/s0167-2991(98)80975-0",

language = "English",

volume = "117",

pages = "37--43",

journal = "Studies in Surface Science and Catalysis",

issn = "0167-2991",

publisher = "Elsevier Inc.",

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T1 - Structure simulation of mesoporous molecular sieves

AU - Kleestorfer, K.

AU - Vinek, H.

AU - Jentys, A.

N1 - Funding Information: The work was supported by the “Fonds zur Forderung der Wissenschaftlichen Forschung” under project P10874 CHE.

PY - 1998

Y1 - 1998

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0039906597&partnerID=8YFLogxK

U2 - 10.1016/s0167-2991(98)80975-0

DO - 10.1016/s0167-2991(98)80975-0

M3 - Article

AN - SCOPUS:0039906597

SN - 0167-2991

VL - 117

SP - 37

EP - 43

JO - Studies in Surface Science and Catalysis

JF - Studies in Surface Science and Catalysis

ER -

Structure simulation of mesoporous molecular sieves

Abstract

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