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Combining Image Recognition and Simulation To Reproduce the Adsorption/Desorption Behaviors of Shale Gas
期刊论文
ENERGY & FUELS, 2020, 卷号: 34, 期号: 1, 页码: 258-269
作者:
Lin K(林岿)
;
Huang XF(黄先富)
;
Zhao YP(赵亚溥)
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2020/03/11
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
作者:
Zhang, YJ
;
Xu, YX
;
Xu, JB
;
Yang, C
;
Zhang, Yujia
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  |  
浏览/下载:45/0
  |  
提交时间: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
Lithium doping on 2D squaraine-bridged covalent organic polymers for enhancing adsorption properties: a theoretical study
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 卷号: 20, 期号: 9, 页码: 6487-6499
作者:
Chen, Wei
;
Huang, Ling
;
Yi, Xianfeng
;
Zheng, Anmin
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  |  
浏览/下载:22/0
  |  
提交时间:2018/11/05
Grand Canonical Monte Carlo Simulations on Phase Equilibria of Methane, Carbon Dioxide, and Their Mixture Hydrates
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2018, 卷号: 122, 期号: 42, 页码: 9724-9737
作者:
Li, Yanjun
;
Qiu, Nianxiang
;
Bai, Xiaojing
;
Sun, Ningru
;
Yu, Xiaohui
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  |  
浏览/下载:30/0
  |  
提交时间:2018/12/04
Molecular-dynamics Simulations
Equation-of-state
Clathrate Hydrate
Hydrogen Storage
Cage Occupancy
Gas-mixtures
Clapeyron Equation
Neon-hydrate
Co2 Capture
Dissociation
Grand Canonical Monte Carlo Simulations on Phase Equilibria of Methane, Carbon Dioxide, and Their Mixture Hydrates
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2018, 卷号: 122, 期号: 42, 页码: 9724-9737
作者:
Huang, Qing
;
Qiu, Nianxiang
;
Bai, Xiaojing
;
Sun, Ningru
;
Yu, Xiaohui
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2018/12/04
Molecular-dynamics Simulations
Equation-of-state
Clathrate Hydrate
Hydrogen Storage
Cage Occupancy
Gas-mixtures
Clapeyron Equation
Neon-hydrate
Co2 Capture
Dissociation
Computational Screening of Zeolite Catalysts for MTO Reaction
期刊论文
CHEMISTRYSELECT, 2017, 卷号: 2, 期号: 31, 页码: 10290-10294
作者:
Sun, Lei
;
Deng, Wei-Qiao
;
Zhang, Ya-Dong
;
Liu, Xue-Jing
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2019/06/20
Adsorption
Computational Screening
Gcmc Simulations
Mto Intermediates
Zeolite Topologies
CHARMM-GUI 10 years for biomolecular modeling and simulation
期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2017, 卷号: 38, 期号: 15, 页码: 1114-1124
作者:
Jo, Sunhwan
;
Cheng, Xi
;
Lee, Jumin
;
Kim, Seonghoon
;
Park, Sang-Jun
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  |  
浏览/下载:21/0
  |  
提交时间:2019/01/08
Coarse-grained simulation
Glycan
Membranes
mmCIF
Protein-ligand interactions
Using graphene to simplify the adsorption of methane on shale in MD simulations
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 133, 页码: 99-107
作者:
Lin K
;
Yuan QZ(袁泉子)
;
Zhao YP(赵亚溥)
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2017/07/24
Graphene
Shale
Adsorption isotherms
Adsorption heat
Simulations
Progress and Prospect of Theoretical Simulation of Microporous Materials
期刊论文
acta chimica sinica, 2015, 卷号: 73, 期号: 6, 页码: 579-586
作者:
Sun Lei
;
Deng Weiqiao
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2015/11/17
microporous materials
theoretical simulation
hydrogen adsorption
methane adsorption
carbon dioxide capture
Porphyrin-based porous sheet: Optoelectronic properties and hydrogen storage
期刊论文
国际氢能杂志, 2015
Zhu, Guizhi
;
Sun, Qiang
;
Kawazoe, Yoshiyuki
;
Jena, Puru
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/11/11
Porphyrin
Hydrogen storage
DFT
Monte Carlo
EFFECTIVE CORE POTENTIALS
TOTAL-ENERGY CALCULATIONS
METAL-ORGANIC FRAMEWORKS
AUGMENTED-WAVE METHOD
MOLECULAR CALCULATIONS
AMBIENT-TEMPERATURE
BASIS-SET
CARBON
FUNCTIONALS
ATOMS
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