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

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Le, Tran Thi Bao 
Bui, Tai 
Tay, Weparn J 


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 clay aggregates as a function of system conditions. The approach is used to emphasize the role of salt concentration, which directly affects the potentials of the mean forces between kaolinite particles. While particle agglomeration in pure water yields large aggregates, the presence of sodium chloride in the aqueous brine leads instead to a large number of small aggregates. These results are consistent with macroscopic experimental observations, suggesting that the simulation protocol developed could be relevant for preventing pore blocking in heterogeneous porous matrixes.


Publication status: Published


3403 Macromolecular and Materials Chemistry, 34 Chemical Sciences

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J Chem Theory Comput

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American Chemical Society (ACS)
University of Oklahoma (NA)
BP Exploration Operating Company Limited (NA)
Engineering and Physical Sciences Research Council (EP/P020194/1)
Engineering and Physical Sciences Research Council (EP/R018820/1)
Engineering and Physical Sciences Research Council (EP/T022213/1)
Engineering and Physical Sciences Research Council (EP/X033139/1)
University College London (NA)