[HTML][HTML] Advancements in molecular simulation for understanding pharmaceutical pollutant Adsorption: A State-of-the-Art review

I Salahshoori, S Mahdavi, Z Moradi, M Otadi… - Journal of Molecular …, 2024 - Elsevier
The contamination of natural water resources by pharmaceutical pollutants has become a
significant environmental concern. Traditional experimental approaches for understanding …

Molecular dynamics simulations in semiconductor material processing: A comprehensive review

Y Yun, S Wu, D Wang, X Luo, J Chen, G Wang… - Measurement, 2024 - Elsevier
Molecular dynamics (MD) simulations have become a pivotal tool in the nanofabrication of
semiconductor materials, a key area of contemporary semiconductor process research. This …

Molecular dynamics simulation of hydrogen diffusion into brine: Implications for underground hydrogen storage

SS Kalati, NP Khiabani, S Ayatollahi, H Mahani… - International Journal of …, 2024 - Elsevier
Underground hydrogen storage has been the subject of extensive research recently.
Hydrogen diffusion coefficient into brine critically affects hydrogen loss. However, the …

Effect of side chain functional groups of ionic liquids on improving wettability of coal: Simulation and experimental discussion

B Ji, B Jiang, L Yuan, Y Zhou, H Wang, W Tao, Y Zhang - Energy, 2023 - Elsevier
It is wise to investigate the influence of ionic liquids (ILs) on reducing hydrophobicity and
dust pollution of coal from the perspective of side chain groups. In this study, two ILs …

Recent advances of molecular dynamics simulation on bubble nucleation and boiling heat transfer: A state-of-the-art review

XW Lin, WT Wu, YB Li, DW **g, B Chen… - Advances in Colloid and …, 2024 - Elsevier
Boiling heat transfer has become increasingly importance in a variety of industrial fields, but
it involves chaotic nature phenomena that remain experimentally challenging. From the …

Crystal structure-dependent evaluation of chloride ions resistance of iron passivation film in reinforced concrete at the nanoscale

S Yu, Q Liu, F Hong, P Wang, D Hou… - Journal of Building …, 2024 - Elsevier
In reinforced concrete, the passivation film refers to the spontaneous formation of an ultra-
thin film of corrosion product on a metal's surface that acts as a barrier to additional chemical …

Microscopic mechanism of enhancing shale oil recovery through CO2 flooding-insights from molecular dynamics simulations

F Liu, X Gao, J Du, L Lin, D Hou, J Luo… - Journal of Molecular …, 2024 - Elsevier
Shale oil reserves are abundant worldwide and are a primary focus for future oil and gas
development. Shale reservoirs are dense, highly heterogeneous, and have a low oil …

Insight into the molecular structure construction and pyrolysis mechanism simulation of typical carbonaceous feedstocks for the rapid design and preparation of porous …

L Zhao, B Yuan, L Gong, H Wang, Q Ran, L Qin, J Liu… - Fuel, 2025 - Elsevier
Typical carbonaceous feedstocks, such as coal, asphalt, biomass, and resin polymers, serve
as precursors for the production of high-performance porous carbon materials due to their …

Investigating the role of temperature and moisture on the degradation of 3D-printed polymethyl methacrylate dental materials through molecular dynamics simulations

RS Saini, SK Vaddamanu, D Dermawan… - Scientific Reports, 2024 - nature.com
This study aimed to comprehensively investigate the degradation behavior of 3D printed
polymethyl methacrylate (PMMA) dental materials, with a specific focus on the influential …

Assessing the Performance of Transition Metals (M= Hf, Ti, and Zr) Decorated Silicon Carbide Nanotubes (M@ SiCNTs) for Hydrogen Storage Applications: Insights …

UG Chukwu, TO Unimuke, Y Trabelsi… - ACS Applied Energy …, 2023 - ACS Publications
This study conducted a thorough evaluation of the hydrogen storage capabilities exhibited
by silicon carbide nanotubes (SiCNTs) functionalized with transition metals (Ti, Hf, and Zr) …