Nanoscale Elastic Properties of Montmorillonite upon Water Adsorption

被引：94
作者：
Ebrahimi, Davoud [1 ]
Pellenq, Roland J. -M. [1 ,2 ]
Whittle, Andrew J. [1 ]
机构：
[1] MIT, Dept Civil & Environm Engn, Cambridge, MA 02139 USA
[2] Aix Marseille Univ, CNRS, Ctr Interdisciplinaire Nanosci Marseille, F-13288 Marseille 09, France
来源：
LANGMUIR | 2012年 / 28卷 / 49期
基金：
美国国家科学基金会;
关键词：
MOLECULAR-DYNAMICS SIMULATIONS; MONTE-CARLO SIMULATIONS; SWELLING CLAY-MINERALS; PARTICLE MESH EWALD; INTERLAYER STRUCTURE; NA-MONTMORILLONITE; ATOMISTIC SIMULATIONS; COMPUTER-SIMULATION; SOLID INTERFACE; FORCE-FIELD;
D O I：
10.1021/la302997g
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Smectites are an important group of clay minerals that experience swelling upon water adsorption. This paper uses molecular dynamics with the CLAYFF force field to simulate isothermal isobaric water adsorption of interlayer Wyoming Na-montmorillonite, a member of the smectite group. Nanoscale elastic properties of the clay-interlayer water system are calculated from the potential energy of the model system. The transverse isotropic symmetry of the elastic constant matrix was assessed by calculating Euclidean and Riemannian distance metrics. Simulated elastic constants of the clay mineral are compared with available results from acoustic and nanoindentation measurements.
引用
收藏
页码：16855 / 16863
页数：9
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