【科研成果】1)油田化学分子模拟方面
1. Lin Hu, Baohua Hu, Teng Yang, Haichao Fu, Shuai Chen, Xiaolai Zhang, Shiling Yuan*. Assessing synergistic effect: ion-inducing and intermolecular interactions behind the aggregation and migration behaviors of crude molecules. Journal of Molecular Liquids. 2024, 416, 126547. 2. Shiding Yuan, Zhining Wang, Shiling Yuan*. Understanding the chemical demulsification mechanism of oil/water emulsion by polyether polymers. Ind. Eng. Chem. Res. 2024. 63, 12680-12687. 3. Shideng Yuan, Anqi Guo, Heng Zhang, Zhining Wang, Shiling Yuan*. Molecular dynamics simulations of supramolecular polymers within nanoconfinements for enhanced oil recovery. ACS Applied Materials Interfaces. 2024. 16, 5255-5267. 4. Shasha Liu*, Yawen Yuan, Lin Wang, Shideng Yuan, Shiling Yuan*. Molecular dynamics study on the effect of polyacrylamide on electric field demulsification of oil-in-water emulsion. Langmuir. 2024. 40, 2698-2707. 5. Shasha Liu, Linghui Sun*, Liang Li, Shizhao Kang, Shiling Yuan*. Theoretical investigation on the host-guest interactions in enhanced oil recovery. Colloids and Surfaces A. 2024. 699, 134704. 6. Yingzhe Du, Shasha Liu, Shiling Yuan*. The thickening mechanism of CO2 thickener poly(vinyl acetate-vinyl ether)(PVAEE):a molecular dynamics study. Journal of Molecular Liquids. 2024. 395, 123941. 7. Peng Cui, Shideng Yuan, Heng Zhang*, Shiling Yuan. Theoretical investigation of asphaltene molecules in crude oil viscoelasticity enhancement. Journal of Molecular Graphics and Modelling. 2024. 126, 108663. 8. Peng Cui, Heng Zhang*, Shiling Yuan. Investigating aggregation of heavy oil droplets: Effect of asphalten anionic carboxylic. Chemical Physics Letters. 2024. 845, 141315. 9. Shasha Liu, Heng Zhang, Shideng Yuan, Shiling Yuan*. Effects of surfactant on oil diropets demulsification in oil-in-water emulsions under electric field: a molecular dynmaics study. ACS Omega. 2024, 10. 姜兆礼 张恒 苑世领*. 沥青质、胶质分子结构构型推测分析工具SSxAA. 石油学报(石油加工),2024. 40(7), 941-950.
2)电化学储能材料方面 11. Zhenyu Zhang, Pengtu Zhang, Shiling Yuan*. Molecular dynamics simulation investigation of freezing point depression in NaClO4 electrolyte solution by CaCl2. The Journal of Physical Chemistry B. 2024, 128, 8029-8039. 12. Aiqi Guo, Pengtu Zhang, Shiling Yuan*. Effect of inorganic additive strategy on the stability of VO2+ in Vanadium redox flow battery electrolyte by molecular dynamics. The Journal of Physical Chemistry B. 2024, 128, 10460-10468. 13. He Zhou, Shasha Liu, Shiling Yuan*. Effect of water on formic acid and formaldehyde decomposition on the TiO2(110) surface. Chemical Physics. 2024, 586, 112378. 14. Tingwei Liu, Congcong Xu, Yang Guo, Peizhou Li, Shiling Yuan, Meng Lin*. Gold doped cobalt-nickel sulfide nanosheets for oxygen evolution reaction. ACS Applied Nano Materials. 2024. 7, 9062-9067. 15. Tianxiang Luan, Qiurong Wang, Pengtu Zhang, Wanchao Li, Shuo Kong, YIjing Feng, Shiling Yuan, Peizhou Li*. Remarkably enhancing proton conductivity by intrinsic surface sulfonation of a pyrazine-linked covalent organic framework. Science China Materials. 2024. 67, 125-133.
3)蛋白质、生物膜方面 16. Zhaoli Jiang, Shasha Liu, Shideng Yuan, Heng Zhang, Shiling Yuan*. Models of the three-component bilayer of stratum corneum: a molecular simulation study. The Journal of Physical Chemistry B. 2024. 128, 3833-3843. 17. Zhaoli Jiang, Shasha Liu, Heng Zhang, Ying Li*, Shiling Yuan*. Contribution of chemical permeation enhancers to the process of transdermal drug delivery: adsorption, microscopic interactions, and mechanism. Colloids and Surfaces B. 2024. 243, 114138. 18. Xidong Yu, Shasha Liu, Ying Li*, Shiling Yuan*. Molecular insights into the penetration enhancement mechanism of terpenes to skin. The Journal of Physical Chemistry B. 2024. 128, 19. Xuan Liu, Heng Zhang, Shiling Yuan*. QM/MM-based simulation:mechanism of depolymerization enzyme-catalyzed hydrolysis of polyethylene terephthalate. The Journal of Physical Chemistry B. 2024. 128,
4)其它研究体系(光催化、防污材料、海水淡化、CO2吸附等) 20. Yongfang Li, Shiling Yuan*. The role of the nanoconfinement effect in the adsorption of carbon dioxide by porous liquids. ACS Sustainable Chemistry Engineering. 2024. 12, 10455-10465. 21. Heng Zhang, Ying Ma*, Shiling yuan. Molecular dynamics study on adsorption and desorption of the model oligosaccharide above polymer antifouling membranes. Langmuir, 2024, 40, 17320-17330. 22. Shideng Yuan, Xin Yang, Na Zhang, Jiaojiao Zhang, Shiling Yuan, Zhining Wang*. Molecular insights into the adsorption and penetration of oil droplets on hydrophobic membrane in membrane distillation. Water Research. 2024, 253, 121329. 23. Shideng Yuan, Zhining Wang*, Shiling Yuan. Insights into the pH-dependent interactions of sulfadiazine antibiotic with soil particle models. Science of the Total Environment. 2024. 917, 170537. 24. Shideng Yuan, Na Zhang, Shiling Yuan, Zhining Wang*. Insights into the silica scaling behaviors in membrane distillation and anti-scaling mechanism of functional polymers. Water Research. 2024. 261, 122006. 25. Xindong Yu, Pengtu Zhang, Heng Zhang, Shiling Yuan*. Atomistic insights into the influence of high concentration H2O2/H2O on Al nanoparticles combustion: ReaxFF molecules dynamics simulation. Molecules. 2024. 29, 1567. 26. Linjie Wang, Chunan Du, Yang Yang, Pengtu Zhang, Shiling Yuan*. Valasartan/2-aminopyridine co-amorphous system: preparation, characterization, and supramolecular structure simulation by density functional theory calculation. Molecules. 2024, 29, 5467.
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