Molecular dynamics studies of ZnAl2O4 spinel

Luis Javier Alvarez; Pedro Bosch; Miguel Angel Valenzuela

doi:10.1007/BF00807245

Molecular dynamics studies of ZnAl₂O₄ spinel

Luis Javier Alvarez, Pedro Bosch, Miguel Angel Valenzuela

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

10 Scopus citations

Abstract

Molecular dynamics simulations of ZnAl₂O₄ spinel have been carried out at 300 and 800 K. Comparison with experimental data shows that at low temperature the most favorable configuration is that of a mixed spinel. As temperature increases the structural transformation becomes more evident. A detailed interpretation of the experimental vibrational spectrum and radial distribution functions is obtained.

Original language	English
Pages (from-to)	361-372
Number of pages	12
Journal	Catalysis Letters
Volume	22
Issue number	4
DOIs	https://doi.org/10.1007/BF00807245
State	Published - Dec 1993
Externally published	Yes

Keywords

IR
Molecular dynamics
XRD
ZnAlC
spinel structure

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10.1007/BF00807245

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@article{64480eb704c54b309ae2c8f671a530f6,

title = "Molecular dynamics studies of ZnAl2O4 spinel",

abstract = "Molecular dynamics simulations of ZnAl2O4 spinel have been carried out at 300 and 800 K. Comparison with experimental data shows that at low temperature the most favorable configuration is that of a mixed spinel. As temperature increases the structural transformation becomes more evident. A detailed interpretation of the experimental vibrational spectrum and radial distribution functions is obtained.",

keywords = "IR, Molecular dynamics, XRD, ZnAlC, spinel structure",

author = "{Javier Alvarez}, Luis and Pedro Bosch and {Angel Valenzuela}, Miguel",

year = "1993",

month = dec,

doi = "10.1007/BF00807245",

language = "Ingl{\'e}s",

volume = "22",

pages = "361--372",

journal = "Catalysis Letters",

issn = "1011-372X",

number = "4",

}

TY - JOUR

T1 - Molecular dynamics studies of ZnAl2O4 spinel

AU - Javier Alvarez, Luis

AU - Bosch, Pedro

AU - Angel Valenzuela, Miguel

PY - 1993/12

Y1 - 1993/12

N2 - Molecular dynamics simulations of ZnAl2O4 spinel have been carried out at 300 and 800 K. Comparison with experimental data shows that at low temperature the most favorable configuration is that of a mixed spinel. As temperature increases the structural transformation becomes more evident. A detailed interpretation of the experimental vibrational spectrum and radial distribution functions is obtained.

AB - Molecular dynamics simulations of ZnAl2O4 spinel have been carried out at 300 and 800 K. Comparison with experimental data shows that at low temperature the most favorable configuration is that of a mixed spinel. As temperature increases the structural transformation becomes more evident. A detailed interpretation of the experimental vibrational spectrum and radial distribution functions is obtained.

KW - IR

KW - Molecular dynamics

KW - XRD

KW - ZnAlC

KW - spinel structure

UR - http://www.scopus.com/inward/record.url?scp=34250081324&partnerID=8YFLogxK

U2 - 10.1007/BF00807245

DO - 10.1007/BF00807245

M3 - Artículo

SN - 1011-372X

VL - 22

SP - 361

EP - 372

JO - Catalysis Letters

JF - Catalysis Letters

IS - 4

ER -

Molecular dynamics studies of ZnAl₂O₄ spinel

Abstract

Keywords

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