Paper Citing NAMD - Abstract
Katti, Dinesh R.; Katti, Kalpana S.; Pradhan, Shashindra M.
What's up with clay and water molecules? A view into molecular interactions and molecular responses in swelling clays
UNSATURATED SOILS: THEORETICAL AND NUMERICAL ADVANCES IN UNSATURATED SOIL MECHANICS, 531-536, 2010
The understanding, predicting and controlling of the behavior of swelling clays is very important in the field of geotechnical engineering due to negative consequences of these clays on civil engineering structures and infrastructure. These clays are also of considerable importance in other fields where increased and predictable swelling and interactions with fluids and macromolecules is important. In this paper, we present an overview of construction of molecular models for montmorillonite-clay fluid interactions, necessary force field parameters for steered molecular dynamics simulations, results from simulations to evaluate molecular response of clays with hydration and evolution of molecular interaction energies during swelling of clay interlayer. This fundamental work provides an insight into the mechanism of swelling and the role of molecular interactions and provides a pathway to quantitatively incorporate molecular interactions in swelling clay models.
