Reactions at solid–water interfaces play a foundational role in water treatment systems,
catalysis, and chemical separations, and in predicting chemical fate and transport in the …

As a general-purpose force field for molecular simulations of layered materials and their fluid
interfaces, Clayff continues to see broad usage in atomistic computational modeling for …

This review summarizes current progress in molecular dynamic (MD) simulation in the
context of geological high-level radioactive waste disposal (HLRW). Geological HLRW …

The charged surfaces of micaceous minerals, especially illite, regulate the mobility of the
major radioisotopes of Cs (134 Cs, 135 Cs, 137 Cs) in the geosphere. Despite the long …

Molecular scale understanding of the structure and properties of aqueous interfaces with
clays, metal (oxy-) hydroxides, layered double hydroxides, and other inorganic phases is …

Toward the development of classical force fields for the accurate modeling of clay mineral-
water systems, we have extended the use of metal–O–H (M–O–H) angle bending terms to …

Thermal and saline environment significantly affects the swelling behavior of montmorillonite
(Mt) that is crucial for the safety of engineering barrier. However, the swelling mechanism of …

In geologic settings relevant to a number of extraction and potential sequestration
processes, nanopores bounded by clay mineral surfaces play a critical role in the transport …

Molecular simulations of the adsorption of representative organic molecules onto the basal
surfaces of various clay minerals were used to assess the mechanisms of enhanced oil …

Swelling of clay minerals is important to a broad class of problems in science and
engineering. While the problem has been extensively studied experimentally, past …