Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX2O (X=H, F, Cl, and Br)

M Doust Mohammadi, F Abbas, H Louis, Z Zeb… - …, 2023 - Wiley Online Library
This study explores intermolecular interactions between the polyoxometalate (POM)
compound, decatungstate acid, and CX2O (X= H, F, Cl, and Br). Initial optimizations were …

Properties of polymer modified asphalt by polyphosphoric acid through molecular dynamics simulation and experimental analysis

Z Fu, Y Tang, C Peng, F Ma, C Li - Journal of Molecular Liquids, 2023 - Elsevier
Polyphosphoric acid (PPA) plays an important role in improving the performance of polymer
modified asphalt binders. This study aims to understand the modification mechanism of PPA …

Adsorption efficacy of acetone with zeolitic imidazolate frameworks–8: a mechanistic and kinetic insight

Z Damiri, S Jafari, S Yousefinejad… - International Journal …, 2024 - Taylor & Francis
The zeolitic imidazolate framework-8 (ZIF-8) has been investigated for the dynamic
adsorption of acetone from the gas phase. In this study, ZIF-8 was synthesised using a cost …

Effect of rubber powder desulfurization on the compatibility between rubber and bitumen: Combination and insight of experiments and molecular dynamics simulation

H Li, Y Zhang, L Zhou, Z Feng, J Sun, G Hao… - Construction and Building …, 2024 - Elsevier
This paper primarily examines the thermal storage test, fourier transform infrared
spectroscopy test, and scanning electron microscopy test to accurately evaluate the …

Elucidating the sorption mechanisms of environmental pollutants using molecular simulation

SZ Mousavi, HR Shadman, M Habibi… - Industrial & …, 2023 - ACS Publications
With the global expansion of industrial activities, the entry of various pollutants into the
environment has remained a serious issue. One of the best ways to remove these pollutants …

Adsorption mechanism and property of a novel adsorption material PAM/SiO2 towards 2, 4, 6-trinitrotoluene

F An, X Feng, B Gao - Journal of Hazardous Materials, 2009 - Elsevier
2, 4, 6-Trinitrotoluene (TNT) is toxic and mutagenic to many living organisms, so more and
more rigorous limits on the letting amount of TNT have been established. In this paper …

Boosted capture of volatile organic compounds in adsorption capacity and selectivity by rationally exploiting defect-engineering of UiO-66 (Zr)

R Ou, W Zhu, L Li, X Wang, Q Wang, Q Gao… - Separation and …, 2021 - Elsevier
The great challenge in capturing harmful volatile organic compounds (VOCs) using Metal-
Organic-Frameworks (MOFs) materials still rely on rationally modifying its appreciable …

A study of the microscopic interaction mechanism of styrene–butadiene-styrene modified asphalt based on density functional theory

F Yong, Y Caihua, H Kui, C Yujing, L Yu… - Molecular …, 2023 - Taylor & Francis
The excellent dynamic performance of styrene–butadiene-styrene (SBS)-modified asphalt
comes from the interaction of the molecules, but the interaction mechanism between the …

Efficient and selective adsorption of nitroaromatic explosives by Zr-MOF

Z Xu, Y Wen, L Tian, G Li - Inorganic Chemistry Communications, 2017 - Elsevier
Abstract Herein, the Zr-MOF UiO-66-NH 2 was synthesized in a facile method. When the as-
synthesized UiO-66-NH 2 is served as an adsorbent for 2, 4, 6-trinitrophenol (PA), styphnic …

[HTML][HTML] Temperature effects and molecular insights towards the optimization of polyvinyl alcohol as adsorbent of organic pollutants from aqueous solution

VT Adeleke, M Lasich - Journal of Molecular Graphics and Modelling, 2024 - Elsevier
One of the easier methods of wastewater treatment is adsorption due to its simplicity in
implementation, environmental friendliness, and economic feasibility. Polyvinyl alcohol …