Molecular Structural Transformation of 2 : 1 Clay Minerals by a Constant-Pressure Molecular Dynamics Simulation Method
Joint Authors
Gutierrez, Marte S.
Wang, Jianfeng
Source
Issue
Vol. 2010, Issue 2010 (31 Dec. 2010), pp.1-13, 13 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2010-09-26
Country of Publication
Egypt
No. of Pages
13
Main Subjects
Engineering Sciences and Information Technology
Chemistry
Civil Engineering
Abstract EN
This paper presents results of a molecular dynamics simulation study of dehydrated 2:1 clay minerals using the Parrinello-Rahman constant-pressure molecular dynamics method.
The method is capable of simulating a system under the most general applied stress conditions by considering the changes of MD cell size and shape.
Given the advantage of the method, it is the major goal of the paper to investigate the influence of imposed cell boundary conditions on the molecular structural transformation of 2:1 clay minerals under different normal pressures.
Simulation results show that the degrees of freedom of the simulation cell (i.e., whether the cell size or shape change is allowed) determines the final equilibrated crystal structure of clay minerals.
Both the MD method and the static method have successfully revealed unforeseen structural transformations of clay minerals upon relaxation under different normal pressures.
It is found that large shear distortions of clay minerals occur when full allowance is given to the cell size and shape change.
A complete elimination of the interlayer spacing is observed in a static simulation.
However, when only the cell size change is allowed, interlayer spacing is retained, but large internal shear stresses also exist.
American Psychological Association (APA)
Wang, Jianfeng& Gutierrez, Marte S.. 2010. Molecular Structural Transformation of 2 : 1 Clay Minerals by a Constant-Pressure Molecular Dynamics Simulation Method. Journal of Nanomaterials،Vol. 2010, no. 2010, pp.1-13.
https://search.emarefa.net/detail/BIM-498744
Modern Language Association (MLA)
Wang, Jianfeng& Gutierrez, Marte S.. Molecular Structural Transformation of 2 : 1 Clay Minerals by a Constant-Pressure Molecular Dynamics Simulation Method. Journal of Nanomaterials No. 2010 (2010), pp.1-13.
https://search.emarefa.net/detail/BIM-498744
American Medical Association (AMA)
Wang, Jianfeng& Gutierrez, Marte S.. Molecular Structural Transformation of 2 : 1 Clay Minerals by a Constant-Pressure Molecular Dynamics Simulation Method. Journal of Nanomaterials. 2010. Vol. 2010, no. 2010, pp.1-13.
https://search.emarefa.net/detail/BIM-498744
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-498744