SIMULATION OF HYDRATION AND ELASTIC PROPERTIES OF MONTMORILLONITE USING MOLECULAR DYNAMICS: Fid-Bau Portal

Fachinformationsdienst BAUdigital

A platform for research: civil engineering, architecture and urbanism

SIMULATION OF HYDRATION AND ELASTIC PROPERTIES OF MONTMORILLONITE USING MOLECULAR DYNAMICS

Ebrahimi, Davoud / Pellenq, Roland J. -M. / Whittle, Andrew J.

Summary This article describes molecular-level simulations of the adsorption isotherm and elastic properties for a Wyoming Na-montmorillonite using the General Utility Lattice Program. The selected clay mineral includes isomorphous substitutions in both the silica tetrahedral and octahedral gibbsite sheets. The resulting negative charges are balanced by Na+ cations. The authors have investigated the importance of different interatomic potentials in understanding the adsorption of water molecules (at ambient temperature, 300K). A unique combination of NPT and Grand Canonical ensemble simulations using Core–Shell potential shows intra-layer adsorption, while the same approach based on empirical CLAYFF potential produces only interlayer water adsorption. There is a correspondingly large difference in the theoretical elastic modulus normal to the clay sheets using the two different sets of force potentials. This article discusses the underlying reasons for these differences and reviews the experimental evidence supporting intra-layer water absorption in montmorillonite.

Access

Check availability in my library

Order at Subito €

Page navigation

Document information

Export, share and cite

SIMULATION OF HYDRATION AND ELASTIC PROPERTIES OF MONTMORILLONITE USING MOLECULAR DYNAMICS

Ebrahimi, Davoud / Pellenq, Roland J. -M. / Whittle, Andrew J.

Summary This article describes molecular-level simulations of the adsorption isotherm and elastic properties for a Wyoming Na-montmorillonite using the General Utility Lattice Program. The selected clay mineral includes isomorphous substitutions in both the silica tetrahedral and octahedral gibbsite sheets. The resulting negative charges are balanced by Na+ cations. The authors have investigated the importance of different interatomic potentials in understanding the adsorption of water molecules (at ambient temperature, 300K). A unique combination of NPT and Grand Canonical ensemble simulations using Core–Shell potential shows intra-layer adsorption, while the same approach based on empirical CLAYFF potential produces only interlayer water adsorption. There is a correspondingly large difference in the theoretical elastic modulus normal to the clay sheets using the two different sets of force potentials. This article discusses the underlying reasons for these differences and reviews the experimental evidence supporting intra-layer water absorption in montmorillonite.

SIMULATION OF HYDRATION AND ELASTIC PROPERTIES OF MONTMORILLONITE USING MOLECULAR DYNAMICS

Ebrahimi, Davoud / Pellenq, Roland J. -M. / Whittle, Andrew J.

Summary This article describes molecular-level simulations of the adsorption isotherm and elastic properties for a Wyoming Na-montmorillonite using the General Utility Lattice Program. The selected clay mineral includes isomorphous substitutions in both the silica tetrahedral and octahedral gibbsite sheets. The resulting negative charges are balanced by Na+ cations. The authors have investigated the importance of different interatomic potentials in understanding the adsorption of water molecules (at ambient temperature, 300K). A unique combination of NPT and Grand Canonical ensemble simulations using Core–Shell potential shows intra-layer adsorption, while the same approach based on empirical CLAYFF potential produces only interlayer water adsorption. There is a correspondingly large difference in the theoretical elastic modulus normal to the clay sheets using the two different sets of force potentials. This article discusses the underlying reasons for these differences and reviews the experimental evidence supporting intra-layer water absorption in montmorillonite.

Access

Check availability in my library

Order at Subito €

Page navigation

Document information

Export, share and cite

Document information

Title:

SIMULATION OF HYDRATION AND ELASTIC PROPERTIES OF MONTMORILLONITE USING MOLECULAR DYNAMICS

Contributors:

Ebrahimi, Davoud (author) / Pellenq, Roland J. -M. (author) / Whittle, Andrew J. (author)

Published in:

Multiscale and Multiphysics Processes in Geomechanics ; 105-108

Springer Series in Geomechanics and Geoengineering

Publication date:

2011-01-01

Size:

4 pages

ISBN:

978-3-642-19629-4 , 978-3-642-19630-0

ISSN:

1866-8755 , 1866-8763

DOI:

https://doi.org/10.1007/978-3-642-19630-0_27

Type of media:

Article/Chapter (Book)

Type of material:

Electronic Resource

Language:

English

Keywords:

clay mineral adsorption , clay swelling , mechanical properties , molecular simulation Engineering , Geoengineering, Foundations, Hydraulics , Geotechnical Engineering & Applied Earth Sciences , Geophysics and Environmental Physics

Similar titles

Molecular dynamics simulation of NH4-montmorillonite interlayer hydration: Structure, energetics, and dynamics

Peng, Chenliang / Wang, Guanshi / Qin, Lei et al. | Elsevier | 2020

Molecular dynamics simulation of illite: From particle associations to hydration properties

Jia, Jiwei / Wu, Daoyong / Lin, Jiyu et al. | Elsevier | 2023

Elastic properties of a polyurethane/montmorillonite nanocomposite

Maksimov, R. D. / Plume, E. | British Library Online Contents | 2012

Geometry and molecular arrangement of phosphatidylcholine-montmorillonite bioclays via classical molecular dynamics simulation

Grančič, Peter / Tunega, Daniel | Elsevier | 2020

Molecular dynamics simulation of elastic properties of CuPd nanowire

Davoodi, J. / Ahmadi, M. | British Library Online Contents | 2012