Structure and diffusion behavior of dense carbon dioxide fluid in clay-like slit pores by molecular dynamics simulation

Yang XN; Zhang CJ

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Structure and diffusion behavior of dense carbon dioxide fluid in clay-like slit pores by molecular dynamics simulation

机译：黏土状缝隙孔隙中致密二氧化碳流体的结构和扩散行为的分子动力学模拟

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The atom density profile, structure and diffusion behaviors of dense carbon dioxide fluid in clay-like slit pores have been studied by molecular dynamics simulation at 308.2 K. CO2 molecules form distinct layers in the proximity of the pore surfaces. The orientational distribution and radial distribution functions of the confined CO2 molecules are presented in order to obtain the microscopic structure of the interlayer fluids. The self-diffusion coefficients and the orientational correlation functions of the confined CO2 have also been calculated and compared with those of bulk CO2 fluid. (c) 2005 Elsevier B.V. All rights reserved.

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《Chemical Physics Letters》 |2005年第6期|共6页
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Yang XN; Zhang CJ;
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正文语种 eng
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MONTE-CARLO; COMPUTER-SIMULATION; SUPERCRITICAL-FLUID; NA-MONTMORILLONITE; WATER; CO2; RELAXATION; ADSORPTION; INTERFACE; SURFACES;

机译：蒙特卡罗;计算机模拟;超临界流体;NA-蒙脱石;水;CO2;松弛;吸附;界面;表面;

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1. Structure and diffusion behavior of dense carbon dioxide fluid in clay-like slit pores by molecular dynamics simulation [J] . Yang XN, Zhang CJ Chemical Physics Letters . 2005,第4a6期

机译：黏土状缝隙孔隙中致密二氧化碳流体的结构和扩散行为的分子动力学模拟
2. Diffusion of Carbon Dioxide and Nitrogen in the Small‐Pore Titanium Bis(phosphonate) Metal–Organic Framework MIL‐91 (Ti): A Combination of Quasielastic Neutron Scattering Measurements and Molecular Dynamics Simulations [J] . Pillai Renjith Sasimohanan, Jobic Hervé, Koza Michael Marek, Chemphyschem: A European journal of chemical physics and physical chemistry . 2017,第19期

机译：二氧化碳和氮气在小孔隙钛（膦酸盐）金属 - 有机框架MIL-91（TI）中的扩散：拟塑性中子散射测量和分子动力学模拟的组合
3. Fick diffusion coefficients of binary fluid mixtures consisting of methane, carbon dioxide, and propane via molecular dynamics simulations based on simplified pair-specific ab initio-derived force fields [J] . Higgoda Ubaya A., Kankanamge Chathura J., Hellmann Robert, Fluid Phase Equilibria . 2019,第期

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4. Explaining the Effect of Biopolymer-Based Pore Fluid on Soil Behavior Using Coarse Grained Molecular Dynamics Simulations [C] . Shoumik Saha, Dilip Gersappe, Sherif L. Abdelaziz Geo-congress . 2020

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5. Phase behavior in model homopolymer/carbon dioxide and surfactant/carbon dioxide systems: Discontinuous molecular dynamics simulations [D] . Li, Zhengmin 2004

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7. Diffusion of Carbon Dioxide and Nitrogen in the Small‐Pore Titanium Bis(phosphonate) Metal–Organic Framework MIL‐91 (Ti): A Combination of Quasielastic Neutron Scattering Measurements and Molecular Dynamics Simulations [O] . Renjith Sasimohanan Pillai, Hervé Jobic, Michael Marek Koza, 2017

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Structure and diffusion behavior of dense carbon dioxide fluid in clay-like slit pores by molecular dynamics simulation

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