Transport property of hydrogen sulfide in amorphous polyethylene using grand canonical Monte Carlo and molecular dynamics simulations

被引:0
|
作者
Huang, Hao [1 ]
Liu, Bing [1 ]
Zheng, Dukui [1 ]
Xin, Fubin [1 ]
Shi, Xian [2 ]
机构
[1] College of Petroleum Engineering, Yangtze University, Wuhan,430100, China
[2] College of Petroleum Engineering, China University of Petroleum (East China), Qingdao,266580, China
关键词
34;
D O I
暂无
中图分类号
学科分类号
摘要
引用
收藏
相关论文
共 50 条
  • [11] Grand canonical Monte Carlo simulations for the prediction of adsorption capacity of hydrogen in MOFs
    Jung, Dong Hyun
    Kim, Daejin
    Lee, Tae Bum
    Kim, Jaheon
    Choi, Seung-Hoon
    ADVANCES IN NANOMATERIALS AND PROCESSING, PTS 1 AND 2, 2007, 124-126 : 1693 - +
  • [12] Grand canonical Monte Carlo and molecular dynamics simulations of capillary condensation and evaporation of water in hydrophilic mesopores
    Yamashita, Kyohei
    Kashiwagi, Kentaro
    Agrawal, Ankit
    Daiguji, Hirofumi
    MOLECULAR PHYSICS, 2017, 115 (03) : 328 - 342
  • [13] Mass transfer through PDMS/zeolite 4A MMMs for hydrogen separation: Molecular dynamics and grand canonical Monte Carlo simulations
    Harami, Hossein Riasat
    Amirkhani, Farid
    Khadem, Sayyed Ahmad
    Rezakazemi, Mashallah
    Asghari, Morteza
    Shirazian, Saeed
    INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 2019, 108
  • [14] Investigations of the impact of ribosomal modification on the binding of the antibiotic telithromycin using Grand-Canonical Monte Carlo and molecular dynamics simulations
    Small, Meagan C.
    Andrade, Rodrigo B.
    MacKerell, Alexander D., Jr.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244
  • [15] Insights into hydrogen and methane storage capacities: Grand canonical Monte Carlo simulations of SIGSUA
    Granja-DelRio, A.
    Cabria, I.
    JOURNAL OF CHEMICAL PHYSICS, 2024, 160 (15):
  • [16] Hydrogen Storage Capacity of Carbon-Foams: Grand Canonical Monte Carlo Simulations
    Singh, Abhishek K.
    Lu, Jianxin
    Aga, Rachel S.
    Yakobson, Boris I.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (05): : 2476 - 2482
  • [17] Evaluation of carbon nanopores using large molecular probes in grand canonical Monte Carlo simulations and experiments
    Ohba, Tomonori
    Yamamoto, Shotaro
    Takase, Atsushi
    Yudasaka, Masako
    Iijima, Sumio
    CARBON, 2015, 88 : 133 - 138
  • [18] Grand canonical Monte Carlo and molecular dynamics investigation of hydrogen solubility and diffusivity in nonmetallic polyvinyl chloride, polyethylene and polyvinylidene fluoride pipes materials
    Zheng, Dukui
    Li, Jingfa
    Yu, Bo
    Yang, Yafan
    Huang, Zhiqiang
    Zhang, Yindi
    Liu, Cuiwei
    FUEL, 2024, 362
  • [19] Determination of Ionic Hydration Free Energies with Grand Canonical Monte Carlo/Molecular Dynamics Simulations in Explicit Water
    Sun, Delin
    Lakkaraju, Sirish Kaushik
    Jo, Sunhwan
    MacKerell, Alexander D., Jr.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 14 (10) : 5290 - 5302
  • [20] MOLECULAR-DYNAMICS AND MONTE-CARLO SIMULATIONS IN THE GRAND CANONICAL ENSEMBLE - LOCAL VERSUS GLOBAL CONTROL
    PAPADOPOULOU, A
    BECKER, ED
    LUPKOWSKI, M
    VANSWOL, F
    JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (06): : 4897 - 4908