Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

IN Tsimpanogiannis, OA Moultos, LFM Franco… - Molecular …, 2019 - Taylor & Francis
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 …

Powerful uranium extraction strategy with combined ligand complexation and photocatalytic reduction by postsynthetically modified photoactive metal-organic …

H Li, F Zhai, D Gui, X Wang, C Wu, D Zhang… - Applied Catalysis B …, 2019 - Elsevier
Uranium enrichment is perhaps the most critical chemical process throughout the nuclear
fuel cycle including uranium mining, uranium extraction from seawater, used fuel …

Molecular dynamics simulations of oil transport through inorganic nanopores in shale

S Wang, F Javadpour, Q Feng - Fuel, 2016 - Elsevier
Understanding the transport of liquid hydrocarbon through nanopores of inorganic minerals
is crucial not only to develop liquid-rich shale reservoirs, but also to grasp oil migration from …

Surface wettability of basal surfaces of clay minerals: Insights from molecular dynamics simulation

L Zhang, X Lu, X Liu, K Yang, H Zhou - Energy & Fuels, 2016 - ACS Publications
Understanding the wettability of clay mineral surfaces is crucial for enhancing oil recovery,
investigating primary migration of hydrocarbon, and evaluating the performance of sealing …

A wide bandgap semiconducting magnesium hydrogel: moisture harvest, iodine sequestration, and resistive switching

N Alam, S Majumder, SJ Ray, D Sarma - Langmuir, 2022 - ACS Publications
Water harvesting from the ubiquitous moisture is pivotal for delivering fresh water to earth's
arid/semiarid regions, and sequestration of iodine from the solution is crucial for …

Nucleation of salt crystals in clay minerals: molecular dynamics simulation

H Dashtian, H Wang, M Sahimi - The journal of physical chemistry …, 2017 - ACS Publications
Nucleation of salt crystals in confined media occurs in many processes of high importance,
such as injection of CO2 in geological formations for its sequestration. In particular, salt …

[HTML][HTML] Protein conformation and electric attraction adsorption mechanisms on anodized magnesium alloy by molecular dynamics simulations

ZQ Zhang, HY Wang, L Wang, XB Chen… - Journal of Magnesium …, 2022 - Elsevier
Protein adsorption preferentially occurs and significantly affects the physicochemical
reactions once the biodegradable magnesium alloys as bone replacements have been …

Effect of kerosene emulsion in MgCl2 solution on the kinetics of bubble interactions with molybdenite and chalcopyrite

GPW Suyantara, T Hirajima, AM Elmahdy, H Miki… - Colloids and Surfaces A …, 2016 - Elsevier
The formation of stable bubble–particle aggregates is essential to the froth flotation process.
To form such aggregates, bubbles and particles must collide, the intervening liquid film must …

Influence of the second phase on protein adsorption on biodegradable Mg alloys' surfaces: Comparative experimental and molecular dynamics simulation studies

H Wang, H Yuan, J Wang, E Zhang, M Bai, Y Sun… - Acta Biomaterialia, 2021 - Elsevier
The effect of the second phase on the mechanical properties and corrosion resistance of Mg
alloys has been systematically studied. However, there is limited information on the effect of …

[HTML][HTML] Molecular dynamics study of confined water in the periclase-brucite system under conditions of reaction-induced fracturing

MG Guren, HA Sveinsson, A Hafreager… - … et Cosmochimica Acta, 2021 - Elsevier
The volume-increase associated with hydration reactions in rocks may lead to reaction-
induced fracturing, but requires a stable water film to be present at reactive grain boundaries …