Water pollution by toxic organic dyes is one of the most critical health and environmental
problems worldwide. By means of molecular dynamics method, the present work aims to …

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

When drilling for oil and gas, maintaining wellbore stability is of primary importance to
reduce non-productive time and trouble cost. Shale swelling causes many problems related …

The toxicity of the most efficient fire retardant additives is a major problem for polymeric
materials. Cellulose nanofiber (CNF)/clay nanocomposites, with unique brick-and-mortar …

The mechanical behavior of montmorillonite is sensitive to water content and structural
anisotropy. In this study, the evolution of atomic structure and mechanical behavior of …

Three new structural models of montmorillonite with differently distributed Al/Si and Mg/Al
substitutions in the tetrahedral and octahedral clay layers are systematically developed and …

Insights at the microscopic level of the process of radiocesium adsorption and interaction
with clay mineral particles have improved substantially over the past several years, triggered …

Accurate modeling of highly concentrated aqueous solutions, such as water-in-salt (WiS)
electrolytes in battery applications, requires proper consideration of polarization …

Poly (lactic acid)(PLA) represents one of the most promising and attractive biobased
polymer for the industrial development of environmentally sustainable packaging. However …

The interparticle friction behavior of saturated clay controls its mechanical properties, but
remains unclear at nanoscale. As one of major clay minerals, the hydrated montmorillonite …