Recent progress and prospects in catalytic water treatment
Presently, conventional technologies in water treatment are not efficient enough to
completely mineralize refractory water contaminants. In this context, the implementation of …
completely mineralize refractory water contaminants. In this context, the implementation of …
The role of chemistry in fracture pattern development and opportunities to advance interpretations of geological materials
Fracture pattern development has been a challenging area of research in the Earth sciences
for more than 100 years. Much has been learned about the spatial and temporal complexity …
for more than 100 years. Much has been learned about the spatial and temporal complexity …
The ReaxFF reactive force-field: development, applications and future directions
The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for
exploring, developing and optimizing material properties. Methods based on the principles …
exploring, developing and optimizing material properties. Methods based on the principles …
[HTML][HTML] A comprehensive review of CSH empirical and computational models, their applications, and practical aspects
The CSH gel is an elusive material. Its variable composition and disordered nature
complicate a complete characterization of its atomic structure, and the elaboration of models …
complicate a complete characterization of its atomic structure, and the elaboration of models …
Silica surface features and their role in the adsorption of biomolecules: computational modeling and experiments
There are many reasons to report on silica interacting with biomolecules. The most obvious
one is that on the Earth's crust, oxygen and silicon are the most abundant atomic species …
one is that on the Earth's crust, oxygen and silicon are the most abundant atomic species …
Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques
HM Aktulga, JC Fogarty, SA Pandit, AY Grama - parallel computing, 2012 - Elsevier
Molecular dynamics modeling has provided a powerful tool for simulating and
understanding diverse systems–ranging from materials processes to biophysical …
understanding diverse systems–ranging from materials processes to biophysical …
Recent advances in corrosion science applicable to disposal of high-level nuclear waste
High-level radioactive waste is accumulating at temporary storage locations around the
world and will eventually be placed in deep geological repositories. The waste forms and …
world and will eventually be placed in deep geological repositories. The waste forms and …
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
We present a detailed overview of classical molecular simulation studies examining the self-
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …
Origins of complex solvent effects on chemical reactivity and computational tools to investigate them: a review
JJ Varghese, SH Mushrif - Reaction Chemistry & Engineering, 2019 - pubs.rsc.org
Solvents are crucial components in specialty chemical and pharmaceutical industries and in
electrochemical and photoelectrochemical processes, and are increasingly being used in …
electrochemical and photoelectrochemical processes, and are increasingly being used in …
cemff: A force field database for cementitious materials including validations, applications and opportunities
This paper reviews atomistic force field parameterizations for molecular simulations of
cementitious minerals, such as tricalcium silicate (C 3 S), portlandite (CH), tobermorites …
cementitious minerals, such as tricalcium silicate (C 3 S), portlandite (CH), tobermorites …