Molecular dynamicsIn the present study, the adsorption and diffusion behaviors of Cs in kaolinite are investigated by classical molecular dynamics (MD) simulations with the effects of concentration, temperature,
While these studies provide a unique dataset to bench- mark our ability to represent and quantify structure, dynamics and reactivity in these complex systems via simulation, they cannot reveal the intimate details of molecular level reactivity. When in contact with minerals, the water response is ...
Due to the relatively different mechanical and physical properties of soils and structures, the interface plays a critical role in the transfer of stress a
Singlet exciton fission dynamics in 6,13-diphenylpentacene nanoaggregate and thin film Amitabha Nandi, Rajib Ghosh Article 141921 Article preview Abstract Graphical abstract Graphical abstract select article Photometric study and spectral characterization of samarium-tris-β-carboxylate complexes with heterocycli...
Crystal structure model for aluminized vermiculite is based on the interstratification of unaltered vermiculite layers and aluminized layers within the same particle. Cs+ in vermiculite layers is poorly mobile, while the extractability of Cs+ is greatly enhanced in aluminized layers. The overall ...
Ong W, Putri LK, Tan Y et al (2017) Unravelling charge carrier dynamics in protonated g-C3N4interfaced with carbon nanodots as co-catalysts toward enhanced photocatalytic CO2reduction: a combined experimental and first-principles DFT study. Nano Res 10:1673–1696 ...
Molecular dynamicsIn the present study, the adsorption and diffusion behaviors of Cs+ in kaolinite are investigated by classical molecular dynamics (MD) simulations with the effects of concentration, temperature, and competing cations. The obtained results turn out that Cs+ adsorbs preferentially on ...
Hyperbranched poly(amidoamine)/kaolinite nanocomposites: Structure and charge carrier dynamicsOmaraShereenShabaanTurkyGamalGhoneimAhmedThünemannAndreasF.ingentaconnectPolymer London
Molecular dynamics simulations were performed on kaolinite formamide complex models with various numbers of formamide molecules loaded in the kaolinite interlayer to explore the basal spacing, energetics, and structure evolution of the kaolinite formamide complex during the intercalation process. Additionally,...
KaoliniteWaterMolecular dynamicsUsing Hendricks's model as initial structure, a molecular dynamics simulation without crystallographic restrictions was used to investigate the kaolinite-water systemwith the CLAYFF force field. Results showthat interlayer water molecules have three types: type I is similar ...