Understanding the chemistry of cation leaching in illite/water interfacial system using reactive molecular dynamics simulations and hydrothermal experiments
Sign Up to like & getrecommendations! Published in 2020 at "Acta Materialia"
DOI: 10.1016/j.actamat.2019.12.059
Abstract: Abstract Despite long standing pursuit, fundamental questions concerning the chemical pathways of leaching of ions in minerals, a phenomenon crucial to energy extraction, hydrometallurgy, metal recovery, and agriculture remain unanswered. Here we use large-scale ReaxFF… read more here.
Keywords: reactive molecular; molecular dynamics; water; chemistry ... See more keywords
Atomistic mechanisms of Si chemical mechanical polishing in aqueous H2O2: ReaxFF reactive molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.02.005
Abstract: Abstract ReaxFF reactive molecular dynamics simulations are employed to study the process of the silica abrasive particle sliding on the Si (1 0 0) substrate in the aqueous H2O2 in order to clarify the atomistic mechanisms of… read more here.
Keywords: reactive molecular; aqueous h2o2; process; reaxff reactive ... See more keywords
Reactive molecular dynamics simulation of the mechanical behavior of sodium aluminosilicate geopolymer and calcium silicate hydrate composites
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.04.041
Abstract: Abstract This paper for the first time used reactive molecular dynamics (MD) simulation to study the mechanical behavior of geopolymer binder (GB) and calcium silicate hydrate (CSH) composites. Specifically, GB-CSH composites with different Ca/Si ratios… read more here.
Keywords: reactive molecular; molecular dynamics; mechanical behavior; ratio ... See more keywords
Mechanism of material removal during nanofinishing of aluminium in aqueous KOH: A reactive molecular dynamics simulation study
Sign Up to like & getrecommendations! Published in 2019 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.09.042
Abstract: Abstract In this work, the atomic mechanism of tribo-chemical wear of aluminium at the interface of Si Al in aqueous KOH environment was investigated using a reactive molecular dynamics simulation (R-MDS) for achieving nano-finished surface… read more here.
Keywords: reactive molecular; dynamics simulation; aqueous koh; material removal ... See more keywords
Hydrogenation and defect formation control the strength and ductility of MoS2 nanosheets: Reactive molecular dynamics simulation
Sign Up to like & getrecommendations! Published in 2018 at "Extreme Mechanics Letters"
DOI: 10.1016/j.eml.2018.05.008
Abstract: Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologies like, solar cells, photocatalysis, lithium-ion batteries, nanoelectronics, and electrocatalysis. Similar to graphene and other… read more here.
Keywords: strength; reactive molecular; molecular dynamics; mos2 ... See more keywords
Polyfuran-based chemical sensors: Identification of promising derivatives via DFT calculations and fully atomistic reactive molecular dynamics
Sign Up to like & getrecommendations! Published in 2020 at "European Polymer Journal"
DOI: 10.1016/j.eurpolymj.2020.110085
Abstract: Abstract Organic polymers are promising materials for the design of active layers of chemical sensors. In this context, polyfuran (PF) derivatives have not been largely investigated, mainly due to stability problems and poorer electrical properties.… read more here.
Keywords: reactive molecular; atomistic reactive; molecular dynamics; chemical sensors ... See more keywords
A mechanistic investigation of lignin dimer fast pyrolysis from reactive molecular dynamics simulation
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Environmental Chemical Engineering"
DOI: 10.1016/j.jece.2021.106484
Abstract: Abstract The investigation of biomass pyrolysis mechanism is crucial for the advancement of pyrolysis-based technology and it is still quite challenging due to the complex nature of lignocellulosic biomass. The application of reactive molecular dynamics… read more here.
Keywords: reactive molecular; fast pyrolysis; molecular dynamics; pyrolysis ... See more keywords
Insights on low-friction mechanism of amorphous carbon films from reactive molecular dynamics study
Sign Up to like & getrecommendations! Published in 2019 at "Tribology International"
DOI: 10.1016/j.triboint.2018.11.021
Abstract: Abstract The dependence of friction behaviors of the self-mated a-C system on sliding velocity, v, and contact pressure, P, was investigated systematically by reactive molecular dynamics simulation. Results demonstrated that the friction coefficient and sp3-to-sp2… read more here.
Keywords: reactive molecular; friction; molecular dynamics; low friction ... See more keywords
Cellulose Nanocrystals: Tensile Strength and Failure Mechanisms Revealed Using Reactive Molecular Dynamics.
Sign Up to like & getrecommendations! Published in 2022 at "Biomacromolecules"
DOI: 10.1021/acs.biomac.1c01110
Abstract: Cellulose nanocrystals (CNCs) offer excellent mechanical properties. However, measuring the strength by performing reliable experiments at the nanoscale is challenging. In this paper, we model Iβ crystalline cellulose using reactive molecular dynamics simulations. Taking the… read more here.
Keywords: strength; molecular dynamics; using reactive; failure ... See more keywords
REACTER: A Heuristic Method for Reactive Molecular Dynamics
Sign Up to like & getrecommendations! Published in 2020 at "Macromolecules"
DOI: 10.1021/acs.macromol.0c02012
Abstract: REACTER is a heuristic protocol that allows complex, predefined reactions to be modeled in atomistic, fixed-valence molecular dynamics (MD) simulations. The method is applicable to a broad range of... read more here.
Keywords: reactive molecular; molecular dynamics; heuristic method; method reactive ... See more keywords
Capturing Free-Radical Polymerization by Synergetic Ab Initio Calculations and Topological Reactive Molecular Dynamics
Sign Up to like & getrecommendations! Published in 2022 at "Macromolecules"
DOI: 10.1021/acs.macromol.1c01408
Abstract: Photocurable polymers are used ubiquitously in 3D printing, coatings, adhesives, and composite fillers. In the present work, the free radical polymerization of photocurable compounds is studied using reactive classical molecular dynamics combined with a dynamical… read more here.
Keywords: radical polymerization; capturing free; molecular dynamics; free radical ... See more keywords