The Center for Advanced Scientific Computing and Modeling (CASCaM)

Dr. Jincheng Du, Materials Science and Engineering, and others, recently published a book Atomistic Simulations of Glasses: Fundamentals and Applications through Wiley Publishing.

Brief Description: In Atomistic Simulations of Glasses: Fundamentals and Applications, a team of distinguished researchers and active practitioners delivers a comprehensive review of the fundamentals and practical applications of atomistic simulations of inorganic glasses. The book offers concise discussions of classical, first principles, Monte Carlo, and other simulation methods, together with structural analysis techniques and property calculation methods for the models of glass generated from these atomistic simulations, before moving on to practical examples of the application of atomistic simulations in the research of several glass systems.

You can learn more about the book here:

Atomistic Simulations of Glasses: Fundamentals and Applications A complete referenceto computer simulations of inorganic glass materials InAtomistic Simulations of Glasses: Fundamentals and Applications, a team of distinguished researchersand active practitionersdeliversa comprehensive review of the fundamentals and practical applications of atomistic simulation...

Dr. Paul Marshal, Chemistry, and others, recently published "New Reactions of Diazene and Related Species for Modeling Combustion of Amine Fuels" in the journal Molecular Physics.

Abstract: Potential energy surfaces for reactions involving N2H2 isomers of diazene (diimide) have been explored using density functional theory, with energies based on coupled-cluster theory. A focus is on processes that create or consume these species, and isomerisation between the E (trans) and Z (cis) forms of HNNH. These include isomerisation and dissociation pathways for HNNH, addition of H atoms to form N2H3, abstraction by H atoms yielding short-lived NNH, and abstraction reactions of H with N2H3. Transition state and capture theories are applied for high-pressure-limiting behaviour, while low-pressure and falloff regions are characterised via the methods of Troe and coworkers. Rate constants and thermochemistry are provided to improve models of diamine chemistry, relevant to the combustion of NH3 especially at high concentrations, high pressures or under reducing conditions. Results indicate that amine radical recombination mainly yields the E HNNH isomer, while H-abstraction from N2H3 results in E HNNH and H2NN. However, at elevated temperature E → Z isomerisation becomes competitive, and Z HNNH, being more reactive, acts to enhance the diazene consumption rate.

You can view the article here:

New reactions of diazene and related species for modelling combustion of amine fuels (2021). New reactions of diazene and related species for modelling combustion of amine fuels. Molecular Physics: Vol. 119, The Beauty of Chemical Reaction Kinetics: A Festschrift in Honour of Jürgen Troe, e1979674.