甲烷在AFS型分子筛中的吸附模拟

doi:10.3866/PKU.WHXB20090215

Abstract

Abstract: The adsorption of methane in AFS molecular sieves was investigated by a grand canonical Monte Carlo (GCMC) simulation. The results were compared with the methane adsorption in IRMOF-6 materials obtained by Dvren et al. (Langmuir, 2004, 20: 2683). It was indicated that the adsorbed amouts in AFS were very striking. AFS molecular sieve is relative ideal adsorbent in the adsorbs storage natural gas system at the medium and low pressure. The Dubinin-Astakhov (DA) method was employed to analyze the physical factors that affect the storage of methane.

Key words: Methane, Adsorption isotherm, Molecular sieve, Grand canonical Monte Carlo, Simulation

MSC2000:

O641

CHEN Shan-Jun; DAI Wei; LUO Jiang-Shan; TANG Yong-Jian; WANG Chao-Yang; SUN Wei-Guo. Simulation of Methane Adsorption in AFS Molecular Sieves[J].Acta Phys. -Chim. Sin., 2009, 25(02): 285-290.

[1]	Dan WANG,Xunlei DING,Henglu LIAO,Jiayu DAI. Methane Activation on (Au/Ag)₁-Doped Vanadium Oxide Clusters [J]. Acta Physico-Chimica Sinica, 2019, 35(9): 1005-1013.
[2]	Shuyi ZHANG,Jingxian BAO,Bo WU,Liangshu ZHONG,Yuhan SUN. Research Progress on the Photocatalytic Conversion of Methane and Methanol [J]. Acta Physico-Chimica Sinica, 2019, 35(9): 923-939.
[3]	Xiaoyue MU,Lu LI. Photo-Induced Activation of Methane at Room Temperature [J]. Acta Physico-Chimica Sinica, 2019, 35(9): 968-976.
[4]	Qiang CHEN,Li-Xue JIANG,Hai-Fang LI,Jiao-Jiao CHEN,Yan-Xia ZHAO,Sheng-Gui HE. Thermal Activation of Methane by Diatomic Vanadium Boride Cations [J]. Acta Physico-Chimica Sinica, 2019, 35(9): 1014-1020.
[5]	Tao ZHANG,Yunguang QIU,Qichao LUO,Xi CHENG,Lifen ZHAO,Xin YAN,Bo PENG,Hualiang JIANG,Huaiyu YANG. Concentration Dependent Effects of Ca²⁺ and Mg²⁺ on the Phosphatidylethanolamine-Phosphatidylglycerol Bilayer [J]. Acta Physico-Chimica Sinica, 2019, 35(8): 840-849.
[6]	Mengshui LIAN,Yali WANG,Mingquan ZHAO,Qianqian LI,Weizheng WENG,Wensheng XIA,Huilin WAN. Stability of Ni/SiO₂ in Partial Oxidation of Methane: Effects of W Modification [J]. Acta Physico-Chimica Sinica, 2019, 35(6): 607-615.
[7]	Xiejun XU,Xingqing XIAO,Shouhong XU,Honglai LIU. Computational Study of Thermosensitivity of Liposomes Modulated by Leucine Zipper-Structured Lipopeptides [J]. Acta Physico-Chimica Sinica, 2019, 35(6): 598-606.
[8]	Kangjie LYU,Yanqiu PENG,Li XIAO,Juntao LU,Lin ZHUANG. Atomistic Understanding of the Peculiar Dissolution Behavior of Alkaline Polymer Electrolytes in Alcohol/Water Mixed Solvents [J]. Acta Phys. -Chim. Sin., 2019, 35(4): 378-384.
[9]	Huachao YANG,Zheng BO,Xiaorui SHUAI,Jianhua YAN,Kefa CEN. Influence of Wettability on the Charging Dynamics of Electric Double-Layer Capacitors [J]. Acta Phys. -Chim. Sin., 2019, 35(2): 200-207.
[10]	Wenqiong CHEN,Yongji GUAN,Xiaoping ZHANG,Youquan DENG. Influence of External Electric Field on Vibrational Spectrum of Imidazolium-Based Ionic Liquids Probed by Molecular Dynamics Simulation [J]. Acta Phys. -Chim. Sin., 2018, 34(8): 912-919.
[11]	Xuanjun WU,Lei LI,Liang PENG,Yetong WANG,Weiquan CAI. Effect of Coordinatively Unsaturated Metal Sites in Porous Aromatic Frameworks on Hydrogen Storage Capacity [J]. Acta Phys. -Chim. Sin., 2018, 34(3): 286-295.
[12]	Qiang MA,Yongsheng HU,Hong LI,Liquan CHEN,Xuejie HUANG,Zhibin ZHOU. An Sodium Bis (trifluoromethanesulfonyl) imide-based Polymer Electrolyte for Solid-State Sodium Batteries [J]. Acta Phys. -Chim. Sin., 2018, 34(2): 213-218.
[13]	Di YIN,Zongyang QIU,Pai LI,Zhenyu LI. A Molecular Dynamics Study of Carbon Dimerization on Cu(111) Surface with Optimized DFTB Parameters [J]. Acta Phys. -Chim. Sin., 2018, 34(10): 1116-1123.
[14]	Teng LU,Yongxiang ZHOU,Hongxia GUO. Deformation of Polymer-Grafted Janus Nanosheet: A Dissipative Particle Dynamic Simulations Study [J]. Acta Phys. -Chim. Sin., 2018, 34(10): 1144-1150.
[15]	Bai XUE,Tiannan CHEN,J. Ilja SIEPMANN. Efficient Calculation of Absorption Spectra in Solution: Approaches for Selecting Representative Solvent Configurations and for Reducing the Number of Explicit Solvent Molecules [J]. Acta Phys. -Chim. Sin., 2018, 34(10): 1106-1115.

Simulation of Methane Adsorption in AFS Molecular Sieves

PDF (PC)

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Comments

Recommended 10