Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions.

ABSTRACT: The aggregation of clay particles is an everyday phenomenon of scientific and industrial relevance. However, it is a complex multiscale process that depends delicately on the nature of the particle-particle and particle-solvent interactions. Toward understanding how to control such phenomena, a multiscale computational approach is developed, building from molecular simulations conducted at atomic resolution to calculate the potential of mean force (PMF) profiles in both pure and saline water environments. We document how it is possible to use such a model to develop a fundamental understanding concerning the mechanism of particle aggregation. For example, using molecular dynamics simulations conducted at the mesoscale in implicit solvents, it is possible to quantify the size and shape of c

SUBMITTER: Le TTB 

PROVIDER: S-EPMC10902848 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature