成果/Result
- Molecular dynamics study on proton transport in Nafion, sulfonated polyethylene, and sulfonated poly(ether ether ketone) membranes被引量：76收藏
- 作者：Gong, Siyu Shi, Ruifang Wang, Xuan Xu, Xiaofei Gao, Qingwei Zhao, Shuangliang
- 机构： State Key Laboratory of Chemical Engineering and School of Chemical Engineering; College of Environmental and Chemical Engineering; State Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures
- 来源：Chinese Journal of Chemical Engineering 2026
- 关键词：Chemical industry - Free volume - Hybrid materials - Hydrogen bonds - Membranes - Morphology - Nafion membranes - Proton transfer
- Highly Hydrogenated, Solvent-Resistant, Low-Temperature Conductive Nitrile Rubber for Multifunctional Sensors被引量：61收藏
- 作者：Gao, Xuehan Wang, Xuan Pan, Wenyu Wang, Muqun Wang, Sijia Li, Zequan Zhao, Shuangliang Xu, Xiaofei
- 机构： College of Chemistry and Chemical Engineering; State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures; Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology; State Key Laboratory of Chemical Engineering; School of Civil Engineering and Architecture
- 来源：SSRN 2024
- 关键词：Aerospace industry - Automotive industry - Crosslinking - Elastomers - Flexible electronics - Hydrogenation - Ionomers - Mineral oils - Petroleum tar - Rubber industry
- Product-feedback in the molecular interaction-based reaction–diffusion coupling system被引量：59收藏
- 作者：Shen, Xucheng Shen, Yueqiu Tang, Weiqiang Xu, Xiaofei Zhao, Shuangliang
- 机构： State Key Laboratory of Chemical Engineering and School of Chemical Engineering; State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures
- 来源：Journal of Molecular Liquids 2025
- Dynamic Poly(dimethylsiloxane) Brush Coating Shows Even better Antiscaling Capability than the Low-Surface-Energy Fluorocarbon Counterpart被引量：51收藏
- 作者：Chen, Yuxin Yu, Xiaodong Chen, Liwei Liu, Shilin Xu, Xiaofei Zhao, Shuangliang Huang, Shilin Tian, Xuelin
- 机构：Sun Yat Sen Univ;Sun Yat Sen Univ;East China Univ Sci & Technol;East China Univ Sci & Technol;Guangxi Univ
- 来源：ENVIRONMENTAL SCIENCE & TECHNOLOGY 2021
- 关键词：dynamic liquid-like surface antiscaling polymer brushes surface energy heterogeneous nucleation
- Regulating mesopore structures of support toward enhanced selective hydrogenation of dimethyl oxalate to methyl glycolate on Ag catalysts被引量：40收藏
- 作者：Luo, Zuwei Xu, Xiaofeng Dong, Guilin Cao, Yueqiang Hu, Shen Ye, Guanghua Zhu, Yi-An Zhou, Jinghong Li, Wei Zhou, Xinggui
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：CHEMICAL ENGINEERING JOURNAL 2022
- 关键词：DMO hydrogenation Methyl glycolate Mesopore structure Diffusion Ag catalyst
- Consolidating the Foundations of Molecular Chemical Engineering被引量：32收藏
- 作者：Tang, Weiqiang Xu, Xiaofei Sun, Qian Zhao, Shuangliang
- 机构： Interdisciplinary Research Center for Sustainable Energy Science and Engineering ; National Key Laboratory of Special Rare Metal Materials; State Key Laboratory of Chemical Engineering & School of Chemical Engineering; Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology
- 来源：Engineering 2026
- A dynamic reaction density functional theory for interfacial reaction-diffusion coupling at nanoscale被引量：30收藏
- 作者：Tang, Weiqiang Yu, Hongping Zhao, Teng Qing, Leying Xu, Xiaofei Zhao, Shuangliang
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Guangxi Univ
- 来源：CHEMICAL ENGINEERING SCIENCE 2021
- 关键词：Classical density functional theory Reaction-diffusion Interfacial reaction Nanoscale
- Enhancing Gas Solubility in Nanopores: A Combined Study Using Classical Density Functional Theory and Machine Learning被引量：28收藏
- 作者：Qiao, Chongzhi Yu, Xiaochen Song, Xianyu Zhao, Teng Xu, Xiaofei Zhao, Shuangliang Gubbins, Keith E.
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Guangxi Univ;Guangxi Univ;North Carolina State Univ
- 来源：LANGMUIR 2020
- 关键词：Gases - Phase separation - Machine learning - Solvents - Catalysis - Nanopores - Solubility
- Synergistic Effect of Salt and Anionic Surfactants on Interfacial Tension Reduction: Insights from Molecular Dynamics Simulations被引量：25收藏
- 作者：Lin, Yutong Tang, Weiqiang Xiao, Peiwen Ma, Jule Han, Xue Xu, Xiaofei Luo, Jianhui Zhao, Shuangliang
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;PetroChina;CNPC;Guangxi Univ
- 来源：LANGMUIR 2023
- 关键词：Hydrogen bonds - Molecular dynamics - Molecules - Oxygen - Petroleum reservoir engineering - Petroleum reservoirs - Saline water - Sulfur compounds
- Mechanochemical Cellular Membrane Internalization of Nanohydrogels: A Large-Scale Mesoscopic Simulation被引量：22收藏
- 作者：Song, Xianyu Ma, Jule Long, Ting Xu, Xiaofei Zhao, Shuangliang Liu, Honglai
- 机构：Chongqing Three Gorges Univ;East China Univ Sci & Technol;East China Univ Sci & Technol;East China Univ Sci & Technol;Guangxi Univ
- 来源：ACS APPLIED MATERIALS & INTERFACES 2021
- 关键词：membrane internalization nanohydrogel molecular encapsulation DPD simulations steered molecular dynamics
- Solvent Effects on the Symmetric and Asymmetric SN2 Reactions in the Acetonitrile Solution: A Reaction Density Functional Theory Study被引量：21收藏
- 作者：Tang, Weiqiang Zhao, Jihao Jiang, Peng Xu, Xiaofei Zhao, Shuangliang Tong, Zhangfa
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Guangxi Univ;Guangxi Univ;Wuhan Inst Technol
- 来源：JOURNAL OF PHYSICAL CHEMISTRY B 2020
- 关键词：Free energy - Intelligent systems - Organic solvents - Solvation - Acetonitrile - Energy barriers - Polarization - Monte Carlo methods
- Tensile performance and viscoelastic properties of rubber nanocomposites filled with silica nanoparticles: A molecular dynamics simulation study被引量：18收藏
- 作者：Shi, Ruifang Wang, Xuan Song, Xianyu Zhan, Bicai Xu, Xiaofei He, Jionghao Zhao, Shuangliang
- 机构：East China Univ Sci & Technol;Chongqing Three Gorges Univ;Otsuka Mat Sci & Technol Shanghai Co Ltd;Guangxi Univ
- 来源：CHEMICAL ENGINEERING SCIENCE 2023
- 关键词：Rubber Rubber nanocomposites Tensile performance Viscoelastic properties Molecular dynamics simulation
- Effect of competitive adsorption on the deformation behavior of nanoslit-confined carbon dioxide and methane mixtures被引量：17收藏
- 作者：Wu, Hongguan Jin, Zhehui Xu, Xiaofei Zhao, Shuangliang Liu, Honglai
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Univ Alberta;Guangxi Univ;Guangxi Univ
- 来源：CHEMICAL ENGINEERING JOURNAL 2022
- 关键词：CO2 sequestration adsorption deformation CH4 recovery Nanoslit-confined mixture Classical density functional theory
- In situ exsolution to fabricate interfacial Ni0/Niδ+ sites for regulating reaction pathways in hydrogenation被引量：15收藏
- 作者：Luo, Zuwei Ge, Xiaohu Fang, Di Xu, Xiaofeng Zhang, Dai Cao, Yueqiang Duan, Xuezhi Li, Wei Zhou, Jinghong Zhou, Xinggui
- 机构：East China Univ Sci & Technol;Minist Educ
- 来源：JOURNAL OF CATALYSIS 2024
- 关键词：Selective hydrogenation Activation behaviors Interfacial sites Reaction pathways
- Complex Coacervation in Asymmetric Solutions of Polycation and Polyanion被引量：15收藏
- 作者：Wang, Fuhan Xu, Xiaofei Zhao, Shuangliang
- 机构：Soochow Univ;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：LANGMUIR 2019
- 关键词：Density functional theory - Structure (composition)
- Engineering an egg-shell structure for the Ag/SiO2 pellet catalyst for selective hydrogenation of dimethyl oxalate to methyl glycolate被引量：15收藏
- 作者：Xu, Xiaofeng Hu, Xin Luo, Zuwei Cao, Yueqiang Zhu, Yi-An Li, Wei Zhou, Jinghong Zhou, Xinggui
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：NEW JOURNAL OF CHEMISTRY 2023
- 关键词：Catalyst activity - Catalyst selectivity - Hydrogenation - Pelletizing - Silicon
- Dynamical coupling of ion adsorption with fluid flow in nanopores被引量：15收藏
- 作者：Zhao, Teng Qing, Leying Long, Ting Xu, Xiaofei Zhao, Shuangliang Lu, Xiaohua
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Guangxi Univ;Guangxi Univ;Nanjing Tech Univ
- 来源：AICHE JOURNAL 2021
- 关键词：adsorption dynamics fluid flow coupling effect nonequilibrium molecular model competition relation
- Effects of Polyelectrolyte Surface Coating on the Energy Storage Performance in Supercapacitors被引量：14收藏
- 作者：Qiu, Genlong Qiu, Qiyuan Qing, Leying Zhou, Jingmin Xu, Xiaofei Zhao, Shuangliang
- 机构：Guangxi Univ;Guangxi Univ; City Univ Hong Kong;East China Univ Sci & Technol;East China Univ Sci & Technol
- 来源：JOURNAL OF PHYSICAL CHEMISTRY C 2022
- 关键词：Capacitance - Density functional theory - Electrodes - Plastic coatings - Polyelectrolytes - Storage (materials) - Supercapacitor
- Dynamical density functional theory for solvation dynamics in polar solvent: Heterogeneous effect of solvent orientation被引量：12收藏
- 作者：Li, Yu Qing, Leying Yu, Hongping Peng, Yangfeng Xu, Xiaofei Li, Ping Zhao, Shuangliang
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Guangxi Univ;Guangxi Univ
- 来源：CHEMICAL ENGINEERING SCIENCE 2021
- 关键词：Solvation dynamics Polar solvent Charge variation Dynamical molecular density functional theory Acetonitrile
- Responsive Properties of Grafted Polyanion Chains: Effects of Dispersion Interaction and Salt被引量：11收藏
- 作者：Xu, Xiaofei Qiu, Qiyuan Lu, Changjie Zhao, Shuangliang
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Soochow Univ;Guangxi Univ;Guangxi Univ
- 来源：JOURNAL OF CHEMICAL AND ENGINEERING DATA 2020
- 关键词：Density functional theory - Ions - Dispersions - Polyelectrolytes - Grafting (chemical)
- Molecular Dynamics Study on the Stress Concentration in Polymer Networks with Dangling Chains被引量：10收藏
- 作者：Wang, Xuan Zhao, Shuangliang Xu, Xiaofei
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Guangxi Univ;Guangxi Univ
- 来源：JOURNAL OF PHYSICAL CHEMISTRY B 2024
- 关键词：Coarse-grained modeling - Defects - Graph theory - Molecular dynamics
- Compromise mechanism of proton transfer in crown ether-based biomimetic proton exchange membranes: Insights from molecular dynamics simulations被引量：10收藏
- 作者：Zhao, Yumei Gao, Qingwei Xu, Xiaofei Ma, Chunyan He, Qikuan Min, Yulin Zhao, Shuangliang
- 机构：Shanghai Univ Elect Power;East China Univ Sci & Technol;KTH Royal Inst Technol;Guangxi Univ;Guangxi Univ
- 来源：JOURNAL OF MEMBRANE SCIENCE 2025
- 关键词：Proton exchange membrane Biological proton channel Mass transfer mechanism Molecular dynamics
- Microstructure effects on mechanical properties of network-forming polymer systems: An atomistic simulation study被引量：9收藏
- 作者：Wang, Xuan Song, Xianyu Tang, Weiqiang Zhao, Shuangliang Xu, Xiaofei
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Chongqing Three Gorges Univ;Guangxi Univ
- 来源：CHEMICAL ENGINEERING SCIENCE 2023
- 关键词：Polymer network Network dynamics Mechanical properties Polymer matrix viscoelasticity Molecular dynamics
- Structural heterogenEIty effects on microgel deswelling and interfacial properties: An extensive computational study被引量：9收藏
- 作者：Song, Xianyu Wang, Sijia Duan, Xianli Liu, Hongchao Chen, Suhang Long, Ting Xu, Xiaofei Tang, Jianting Li, Tingzhen Zhao, Shuangliang Liu, Honglai
- 机构：Chongqing Three Gorges Univ;Henan Univ Chinese Med;East China Univ Sci & Technol;East China Univ Sci & Technol;Guangxi Univ
- 来源：APPLIED SURFACE SCIENCE 2022
- 关键词：Heterogeneous microgels Swelling behavior Oil water interface Molecular simulations Thermoresponsive polymers
- Highly hydrogenated, solvent-resistant, low-temperature conductive nitrile rubber for multifunctional sensors被引量：8收藏
- 作者：Gao, Xuehan Wang, Xuan Pan, Wenyu Wang, Muqun Xu, Xiaofei Li, Zequan Zhao, Shuangliang
- 机构：Guangxi Univ;Guangxi Univ;Guangxi Univ;Guangxi Univ;East China Univ Sci & Technol
- 来源：CHEMICAL ENGINEERING JOURNAL 2025
- 关键词：Graft modification Catalytic hydrogenation Cross-linking network Dissipative particle dynamics Flexible sensors
- A multiscale model for predicting mechanical properties of polymer composites被引量：7收藏
- 作者：Yin, Jinping Wang, Xuan Tang, Weiqiang Xu, Xiaofei Zhao, Shuangliang Xuan, Fu-zhen
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Guangxi Univ;Guangxi Univ;East China Univ Sci & Technol
- 来源：CHEMICAL ENGINEERING SCIENCE 2023
- 关键词：Multiscale model Polymer composite Mechanical properties Stress Polymer matrix
- Solvation dynamics in simple fluids: Effect of solute size and potential被引量：6收藏
- 作者：Li, Yu Zhao, Teng Qing, Leying Yu, Hongping Xu, Xiaofei Li, Ping Zhao, Shuangliang
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Guangxi Univ;Guangxi Univ
- 来源：CHEMICAL ENGINEERING SCIENCE 2021
- 关键词：Solvation dynamics Solvation response function Dynamical density functional theory Solvation time Non-equilibrium
- Composition effects on thermodynamic properties and interfacial structure in styrene-butadiene rubber: A combined experimental and simulation study被引量：6收藏
- 作者：Shi, Ruifang Ma, Jule Song, Xianyu Zhan, Bicai Xu, Xiaofei Zhao, Shuangliang He, Jionghao
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Chongqing Three Gorges Univ;Guangxi Univ;Guangxi Univ
- 来源：CHEMICAL ENGINEERING SCIENCE 2023
- 关键词：Styrene-butadiene rubber Silica Glass transition temperature Composition effects Molecular dynamics simulation
- Promoting Cross-Link Reaction of Polymers by the Matrix-Filler Interface Effect: Role of Coupling Agents and Intermediate Linkers被引量：5收藏
- 作者：Huang, Xin Wang, Xuan Wang, Qijun Xu, Xiaofei Zhao, Shuangliang
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Guangxi Univ;Guangxi Univ
- 来源：JOURNAL OF PHYSICAL CHEMISTRY B 2024
- 关键词：additives - Fillers - Inorganic compounds - Molecular dynamics - Polymer matrix composites - Reaction intermediates - Reaction kinetics - Stability
- Polymer Knot in Solution near the θ Point被引量：5收藏
- 作者：Xu, Xiaofei Gao, Xiangxiang
- 机构：East China Univ Sci & Technol;East China Univ Sci & Technol;Soochow Univ
- 来源：JOURNAL OF PHYSICAL CHEMISTRY B 2020
- 关键词：Dissipative particle dynamics
