反应-传递密度泛函理论的构建与应用

21776070
2017
B0801.化工热力学
刘宇
面上项目
副教授
中山大学
64万元
动力学密度泛函;传递过程;非平衡统计力学;多尺度;界面反应
2018-01-01到2021-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Fast screening of porous materials for noble gas adsorption and separation: a classical density functional approach 期刊论文 Guo Fangyuan;Liu Yu;Hu Jun;Liu Honglai;Hu Ying
2 Understanding and Predicting Lithium Crystal Growth on Perfect and Defective Interfaces: A Kohn-Sham Density Functional Study 期刊论文 Huang Kai;Liu Yu;Liu Honglai
3 Modeling Multicomponent Gas Adsorption in Nanoporous Materials with Two Versions of Nonlocal Classical Density Functional Theory 期刊论文 Musen Zhou;Jingqi Wang;Jose Garcia;Yu Liu;Jianzhong Wu
4 Molecular dynamics simulation for drug delivery in azobenzene-containing membranes 期刊论文 Liu Hengjiang;Liu Yu;Shang Yazhuo;Liu Honglai
5 Multiscale mechanisms of reaction-diffusion process in electrode systems: A classical density functional study 期刊论文 Liu Yu
6 Development and Application of an Efficient Medium for Chromogenic Catalysis of Tetramethylbenzidine with Horseradish Peroxidase 期刊论文 Li Meng;Su Haying;Tu Yan;Shang Yazhuo;Liu Yu;Peng Changjun;Liu Honglai
7 Toxicant Deposition and Transport in Alveolus: A Classical Density Functional Prediction 期刊论文 Liu Hengjiang;Liu Yu;Shang Yazhuo;Liu Honglai
8 Understanding lithium transport in SEI films: a nonequilibrium molecular dynamics simulation 期刊论文 Zhang Shaoyang;Liu Yu;Liu Honglai
9 Silk‐Inspired β‐Peptide Materials Resist Fouling and the Foreign‐Body Response 期刊论文 Donghui Zhang;Qi Chen;Wenjing Zhang;Hengjiang Liu;Jianglin Wan;Yuxin Qian;Bing Li;Songchao Tang;Yu Liu;Shengfu Chen;Runhui Liu
10 Adsorption and diffusion of CO2 and CH4 in covalent organic frameworks: an MC/MD simulation study 期刊论文 Zeng Hongwei;Liu Yu;Liu Honglai
11 Time-dependent density functional theory for the freezing/melting transition in interfacial systems 期刊论文 Liu Yu;Guo Fangyuan;Hu Jun;Liu Honglai;Hu Ying
12 Time-dependent density functional study for nanodroplet coalescence 期刊论文 Niu Yapeng;Liu Yu;Liu Honglai;Hu Ying
13 A New Antiport Mechanism Using the Abnormal Adsorption of Ions 期刊论文 Yu Liu
14 Development of reaction-diffusion DFT and its application to catalytic oxidation of NO in porous materials 期刊论文 Liu Yu;Liu Honglai
15 Time-dependent density functional theory for fluid diffusion in graphene oxide membranes/graphene membranes 期刊论文 Liu Yu;Liu Honglai
16 Screening of Porous Materials for Toxic Gas Adsorption: Classical Density Functional Approach 期刊论文 Guo Fangyuan;Liu Yu;Hu Jun;Liu Honglai;Hu Ying
17 Molecular simulation and experimental studies on the interfacial properties of a mixed surfactant SDS/C(4)mimBr 期刊论文 Liu Hengjiang;Liu Yu;Shang Yazhuo;Liu Honglai
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