Development of a reactive force field for CaCl2·nH2O, and the application to thermochemical energy storage
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110595
Abstract: Abstract Calcium chloride salt hydrates ( CaCl 2 · n H 2 O ) have a high potential to be used as thermochemical storage material (TCM). However, specific material properties – e.g., slow diffusion, low… read more here.
Keywords: reactive force; force; storage; thermal conductivity ... See more keywords
Investigation of iron passivity in highly alkaline media using reactive-force field molecular dynamics
Sign Up to like & getrecommendations! Published in 2019 at "Corrosion Science"
DOI: 10.1016/j.corsci.2019.05.016
Abstract: Abstract The passivity of Fe(110) in a 0.316 M NaOH solution (pH = 13.5) was investigated using Reactive Force Field Molecular Dynamics. The initial stages of passivation involved the formation of Fe(OH) 2 species on… read more here.
Keywords: using reactive; passivity; reactive force; molecular dynamics ... See more keywords
Imidazole derivatives as corrosion inhibitors for copper: A DFT and reactive force field study
Sign Up to like & getrecommendations! Published in 2020 at "Corrosion Science"
DOI: 10.1016/j.corsci.2020.108724
Abstract: Abstract We have investigated the corrosion inhibition mechanisms of imidazole, adenine, purine and 6-benzylaminopurine for copper using density functional theory (DFT) and reactive force fields (ReaxFF). The computed quantum chemical descriptors and interaction energy magnitudes… read more here.
Keywords: derivatives corrosion; dft reactive; imidazole derivatives; corrosion ... See more keywords
Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor–Liquid Equilibrium of CO2 and H2O
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.0c00876
Abstract: Absorption and reactive properties of fluids in porous media are key to the design and improvement of numerous energy related applications. Molecular simulations of these systems require accurate force fields that capture the involved chemical… read more here.
Keywords: vapor liquid; co2 h2o; force; force fields ... See more keywords
Molecular Reactive Force-Field Simulations on the Carbon Nanocavities from Methane Pyrolysis
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b00294
Abstract: Hydrocarbon pyrolysis is the main way to achieve carbonaceous materials, while most related conversion mechanisms still remain unclear. This work images pyrolysis of methane at various temperatures and densities by molecular reactive force field (ReaxFF)… read more here.
Keywords: pyrolysis; molecular reactive; force field; reactive force ... See more keywords