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Gas separation by ionic liquids: A theoretical study 期刊论文
CHEMICAL ENGINEERING SCIENCE, 2018, 卷号: 189, 页码: 43, 55
Authors:  Zhao, YS;  Pan, MG;  Kang, XJ;  Tu, WH;  Gao, HS;  Zhang, XP;  Zhao, Yongsheng;  Pan, Mingguang;  Kang, Xuejing;  Tu, Wenhui;  Gao, Hongshuai;  Zhang, Xiangping
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Ionic liquids  HYDROGEN-BONDS  Gas separation  AB-INITIO  CO2 capture  ENERGY DECOMPOSITION  Mechanism  CO2  Hydrogen bond  ABSORPTION  COMPLEXES  MOLECULES  DENSITIES  DATABASE  CAPTURE  
Elimination of the azeotropic point of acetone and methanol by 1,3-dimethylimidazolium dimethylphosphate: an ab initio calculation study 期刊论文
JOURNAL OF MOLECULAR MODELING, 2017, 卷号: 23, 期号: 3
Authors:  Yu, Guangren;  Liu, Xiaomin;  Zhang, Xiaochun;  Chen, Xiaochun;  Liu, Zhiping;  Abdeltawab, Ahmed A.
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Azeotropic Point Elimination  Ionic Liquid  Ab Initio  Hydrogen Bond  
Alumina Hydrate Polymorphism Control in Al-Water Reaction Crystallization by Seeding to Change the Metastable Zone Width 期刊论文
CRYSTAL GROWTH & DESIGN, 2016, 卷号: 16, 期号: 2, 页码: 1056-1062
Authors:  Wang, Hongqi;  Wang, Zhi;  Liu, Ling;  Gong, Xuzhong;  Wang, Mingyong
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Ab-initio  Gibbsite  Bayerite  Nucleation  Stability  Hydroxide  Solvent  
Theoretical Study of the Intercalation Behavior of Ethylene Glycol on Kaolinite 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 卷号: 118, 期号: 45, 页码: 26017-26026
Authors:  Hou, Xin-Juan;  Li, Huiquan;  Li, Shaopeng;  He, Peng
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Dimethyl-sulfoxide  Molecular-dynamics  Ab-initio  Uranyl Adsorption  Crystal-structure  Surfaces  Simulation  Complex  Pyrophyllite  Formamide  
Understanding Structures and Hydrogen Bonds of Ionic Liquids at the Electronic Level 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2012, 卷号: 116, 期号: 3, 页码: 1007-1017
Authors:  Dong, Kun;  Song, Yuting;  Liu, Xiaomin;  Cheng, Weiguo;  Yao, Xiaoqian;  Zhang, Suojiang;  Zhang, SJ
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Molecular-dynamics Simulation  X-ray-diffraction  Force-field  Crystal-structures  Ab-initio  1-n-butyl-3-methylimidazolium Hexafluorophosphate  Infrared-spectra  1  Salts  3-dimethylimidazolium Chloride  Water  
Vaporization Enthalpy and Cluster Species in Gas Phase of 1,1,3,3-Tetramethylguanidinium-Based Ionic Liquids from Computer Simulations 期刊论文
AICHE JOURNAL, 2011, 卷号: 57, 期号: 2, 页码: 507-516
Authors:  Yu, Guangren;  Chen, Xiaochun;  Asumana, Charles;  Zhang, Suojiang;  Liu, Xiaomin;  Zhou, Guohui;  Chen, XC
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Ionic Liquids  Vaporization Enthalpy  Gas Phase Ion Cluster  Molecular Dynamics Simulation  Ab Initio Calculation  
Solvent Effect in the Reaction between Bis 1,2-di(trifluoromethyl)ethylene-1,2-dithiolato Nickel and Butadiene 期刊论文
Acta Physico-Chimica Sinica, 2010, 期号: 12, 页码: 3345-3350
Authors:  Sun, L. L.;  Zhao, Y. H.;  Han, Q. Z.;  Wen, H.
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Density Functional Theory  Butadiene  Bis[1  Solvent Effect  2-di(Trifluoromethyl)Ethylene-1  Effective Core Potentials  2-dithiolato] Nickel  Set Model Chemistry  Ab-initio  Molecular  Calculations  Total Energies  Dithiolenes  Atoms  Cycloaddition  Polarization  Ethylene  
Structures and Energetics of SrFeO2.875 Calculated within the GGA plus U Framework 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 卷号: 5, 期号: 10, 页码: 2787-2797
Authors:  Huang, Wen Lai;  Zhu, Qingshan;  Huang, WL
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Brillouin-zone Integrations  Density-functional Theory  Electronic-structure  Magnetic-properties  Ab-initio  Oxides  Simulations  Energies  Defects  Srfeo3  
Structure, interaction and property of amino-functionalized imidazolium ILs by molecular dynamics simulation and ab initio calculation 期刊论文
AICHE JOURNAL, 2007, 卷号: 53, 期号: 12, 页码: 3210-3221
Authors:  Yu, Guangren;  Zhang, Suojiang;  Zhou, Guohui;  Liu, Xiaomin;  Chen, Xiaochun
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Ionic Liquids  Molecular Dynamics Simulation  Ab Initio Calculation  Structure  Interaction  Viscosity  
Insight into the cation-anion interaction in 1,1,3,3-tetramethylguanidinium lactate ionic liquid 期刊论文
FLUID PHASE EQUILIBRIA, 2007, 卷号: 255, 期号: 1, 页码: 86-92
Authors:  Yu, Guangren;  Zhang, Suojiang
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Ion interactIon  Structure  Guanidinium-based Ionic Liquid  Ab Initio Calculation  Hydrogen Bond  Charge-localized