Paper Citing NAMD - Abstract
Amarasinghe, Priyanthi M.; Anandarajah, A.; Ghosh, Pijush
Molecular dynamic study of capillary forces on clay particles
APPLIED CLAY SCIENCE, 88-89:170-177, FEB 2014
Capillary forces between discrete colloid particles are of interest in many areas of science and engineering. This study used molecular dynamics (MD) to examine capillary phenomena that develop in a clay-water-air system, which requires an understanding of capillary forces, contact angles, and meniscus curvatures. The capillary formed between two parallel pyrophyllite clay particles and pure water was studied using MD for various system parameters which included particle separation, particle thickness, and strength of the clay-water van der Waals force. For a given set of potential energy parameters, the contact angle was independent of particle separation approximate to 55 degrees), the radius of curvature depended on particle separation, and particle thickness had a negligible influence on contact angles and meniscus radii. The van der Waals energy parameters, however, had a profound influence on contact angles and meniscus radii. In all cases, capillary forces on clay particles calculated by MD agreed with values calculated using the classical Young-Laplace equation. When the separation distance is 40 angstrom, the force was calculated to be 9.87 x 10(-10) N by Young-Laplace equation and 837 x 10(-10) N by MD. (C) 2013 Published by Elsevier B.V.
