Sodium silicate solutions, also known as waterglass, have been found to have remarkable
utility in a variety of applications. The cumulative weight of evidence from 70 years of varied …

Polymorph selection and efficient crystallization are central goals in zeolite synthesis.
Crystalline seeds are used for both purposes. While it has been proposed that zeolite seeds …

Herewith, an overview of the group's collaborative research efforts on the development and
deployment of computational approaches to understand materials and tools at different …

We report a molecular modeling paradigm to describe silica polymerization reactions in
aqueous solutions at conditions that are representative of realistic experimental processes …

Mesoporous silica materials (MSMs) are well-suited for biomedical applications due to their
unique features, including a large surface area and tunable pore size. To enhance their …

The methylation reaction of ethene with methanol over the Brønsted acidic ZSM-5 catalyst is
one of the prototype reactions within zeolite catalysis for which experimental kinetic data is …

Recent accelerated simulations of the decondensation of silicates by sodium hydroxide
open a window on understanding complex mechanisms of the depolymerization of silicate …

Determining reaction mechanisms and kinetic models, which can be used for chemical
reaction engineering and design, from atomistic simulation is highly challenging. In this …

We have developed a machine learning (ML)-assisted Hybrid ReaxFF simulation method
(“Hybrid/Reax”), which alternates reactive and non-reactive molecular dynamics simulations …

Defects have a profound impact on the electronic and physical properties of crystals. For two-
dimensional (2D) materials, many intrinsic point defects have been reported, but much …