This paper summarizes the vast body of literature (over 200 documents) related to
vitrification of the low-activity waste (LAW) fraction of the Hanford tank wastes. Details are …

Composites are commonly used in engineering applications. One example is the polymer-
cement composites, where the polymers are used to modify/reinforce the cement mortar and …

Borosilicate glasses are traditionally challenging to model using atomic scale simulations
due to the composition and thermal history dependence of the coordination state of B atoms …

Although molecular dynamics (MD) simulations are commonly used to predict the structure
and properties of glasses, they are intrinsically limited to short time scales, necessitating the …

Geopolymer binders have attracted considerable attention in experimental research, in
which their formation mechanism, molecular structure types, and the evolution of their …

Detailed understanding of the reactions and processes which govern silicate–water
interactions is critical to geological, materials, and environmental sciences. Interactions …

Cement hydration is crucial for the strength development of cement-based materials;
however, the mechanism that underlies this complex reaction remains poorly understood at …

We present the development of a ReaxFF reactive force field for Na/Si/O/H interactions,
which enables reactive molecular dynamics simulation of the sodium silicate–water …

The use of machine learning to develop neural network potentials (NNP) representing the
interatomic potential energy surface allows us to achieve an optimal balance between …

The role of Al in aluminosilicate glasses remains somewhat a mystery: at low concentrations,
it increases the resistance to hydrolysis of the glass, whereas at high concentrations an …