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High CO2 absorption capacity of metal-based ionic liquids: A molecular dynamics study 期刊论文
GREEN ENERGY & ENVIRONMENT, 2021, 卷号: 6, 期号: 2, 页码: 253-260
Authors:  Li, Biwen;  Wang, Chenlu;  Zhang, Yaqin;  Wang, Yanlei
Favorite  |  View/Download:3/0  |  Submit date:2021/08/31
Ionic liquids  CO2 capture  Molecular dynamics simulations  First principle calculation  
A High-Resolution Ternary Model Demonstrates How PEGylated 2D Nanomaterial Stimulates Integrin alpha(v)beta(8) on Cell Membrane 期刊论文
ADVANCED SCIENCE, 2021, 页码: 12
Authors:  Zhang, Xiao;  Ding, Zhaowen;  Ma, Guanghui;  Wei, Wei
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Conformational Changes  Integrin Activation  Molecular Dynamics Simulations  Passivated 2d Nanomaterials  Ternary Model  
Molecular Simulations on Tuning the Interlayer Spacing of Graphene Nanoslits for C4H6/C4H10 Separation 期刊论文
ACS APPLIED NANO MATERIALS, 2021, 卷号: 4, 期号: 2, 页码: 1994-2001
Authors:  Xu, Yinxiang;  Hu, Zhufeng;  Liu, Zhongbin;  Zhu, Huajian;  Yan, Yishu;  Xu, Junbo;  Yang, Chao
Favorite  |  View/Download:1/0  |  Submit date:2021/08/31
C4H6/C4H10 separation  interlayer spacing  graphene slit  adsorption  diffusion  molecular dynamics simulations  
Atomic structure and electrical property of ionic liquids at the MoS2 electrode with varying interlayer spacing 期刊论文
JOURNAL OF MOLECULAR MODELING, 2021, 卷号: 27, 期号: 2, 页码: 10
Authors:  Wang, Meichen;  Wang, Yanlei;  Li, Minjie;  Wang, Sufan;  He, Hongyan
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Ionic Liquids  Molecular Dynamics Simulations  Electrode-liquid Interfaces  Supercapacitor  
Molecular thermodynamic understanding of transport behavior ofCO(2)at the ionic liquids-electrode interface 期刊论文
AICHE JOURNAL, 2020, 页码: 10
Authors:  Wang, Yanlei;  Qian, Cheng;  Huo, Feng;  Xu, Baohua;  He, Hongyan;  Zhang, Suojiang
Favorite  |  View/Download:6/0  |  Submit date:2021/03/29
computer simulations  diffusion  electrical double layer  ionic liquids  thermodynamics  
The Effect of Concentration of Lithium Salt on the Structural and Transport Properties of Ionic Liquid-Based Electrolytes 期刊论文
FRONTIERS IN CHEMISTRY, 2020, 卷号: 7, 页码: 10
Authors:  Tong, Jiahuan;  Wu, Shengli;  von Solms, Nicolas;  Liang, Xiaodong;  Huo, Feng;  Zhou, Qing;  He, Hongyan;  Zhang, Suojiang
Favorite  |  View/Download:49/0  |  Submit date:2020/05/06
ionic liquids  electrolytes  battery  structure and property  MD simulations  
Three dimensional full-loop CFD simulation of hydrodynamics in a pilot scale dual fluidized bed system for biomass gasification 期刊论文
FUEL PROCESSING TECHNOLOGY, 2019, 卷号: 195, 页码: 10
Authors:  Luo, Hao;  Lin, Weigang;  Song, Wenli;  Li, Songgeng;  Dam-Johansen, Kim;  Wu, Hao
Favorite  |  View/Download:82/0  |  Submit date:2019/10/18
Biomass gasification  Dual fluidized bed  CFD simulations  EMMS  Solid inventory  
Potential-Energy Surface and Dynamics Simulation of THBDBA: An Annulated Tetraphenylethene Derivative Combining Aggregation-Induced Emission and Switch Behavior 期刊论文
CHEMPHOTOCHEM, 2019, 卷号: 3, 期号: 9, 页码: 814-824
Authors:  Ding, Wei-Lu;  Peng, Xing-Liang;  Cui, Gang-Long;  Li, Ze-Sheng;  Blancafort, Lluis;  Li, Quan-Song
Favorite  |  View/Download:82/0  |  Submit date:2019/11/12
aggregation-induced emission  conical intersections  density functional calculations  dynamics simulations  photoswitches  
Computational screening of zeolites for C3H7Cl/C3H5Cl separation and a conformation based separation mechanism 期刊论文
CHEMICAL ENGINEERING SCIENCE, 2019, 卷号: 203, 页码: 212, 219
Authors:  Zhang, YJ;  Xu, YX;  Xu, JB;  Yang, C;  Zhang, Yujia;  Xu, Yinxiang;  Xu, Junbo;  Yang, Chao
Favorite  |  View/Download:93/0  |  Submit date:2019/06/14
Alkanes-olefins separation  METAL-ORGANIC FRAMEWORK  Conformation recognition  MOLECULAR-SIEVE  Zeolite  HYDROCARBON SEPARATIONS  Dihedral angle  ADSORPTIVE SEPARATION  GCMC  NANOPOROUS GRAPHENE  NEMD  MEMBRANES  ETHANE  SIMULATIONS  ETHYLENE  INSIGHTS  
Mechanical determination of particle-cell interactions and the associated biomedical applications 期刊论文
JOURNAL OF MATERIALS CHEMISTRY B, 2018, 卷号: 6, 期号: 44, 页码: 7129, 7143
Authors:  Zhang, X;  Song, C;  Ma, GH;  Wei, W;  Zhang, Xiao;  Song, Cui;  Ma, Guanghui;  Wei, Wei
Favorite  |  View/Download:56/0  |  Submit date:2018/12/29
ATOMIC-FORCE MICROSCOPY  MOLECULAR-DYNAMICS SIMULATIONS  CARBON NANOTUBE TIPS  COARSE-GRAINED MODEL  SINGLE-MOLECULE  NUCLEIC-ACIDS  SIGNALING PATHWAYS  METHYLENE-BLUE  DRUG-DELIVERY  OPTICAL TRAPS