Calculating adsorption isotherm using molecular thermodynamic model for two-dimensional square-well chain fluid with variable range

doi:10.11949/0438-1157.20190394

Abstract

Abstract:

Based on two-dimensional hard disk fluid, a molecular thermodynamic model for a two-dimensional square-well chain fluid with variable range(SWCF-VR-2D) was established with the help of modern molecular thermodynamic research methods. The established model is used in the correlation calculation of gas adsorption at the solid interface, and the model parameters of the corresponding adsorbate and adsorbent are obtained. It is found that the model can reproduce the adsorption isotherms of nitrogen, methane, ethane, ethylene at different solid interfaces, such as silica gel, activated carbon, zeolite and metal organic framework (MOF), with a total average absolute deviation of 3.42%. The energy parameter ε _w reflects the interaction between the adsorbate and the adsorbent.

Key words: two-dimensional fluid, equation of state, thermodynamic, model, adsorption isotherm, activated carbon

摘要：

以二维硬碟流体为参考，借助现代分子热力学研究方法建立了一个二维变阱宽方阱链流体的分子热力学模型(SWCF-VR-2D)，并将建立的模型用于气体在固体界面吸附的关联计算中，获得了相应吸附质和吸附剂的模型参数。发现模型能满意再现氮气、甲烷、乙烷、乙烯等气体在硅胶、活性炭、沸石、金属有机骨架(MOF)等不同固体界面上的吸附等温线，总的平均绝对偏差为3.42%，其中能量参数ε _w反映了吸附剂与吸附质之间的相互作用大小。

关键词: 二维流体, 状态方程, 热力学, 模型, 吸附等温线, 活性炭

CLC Number:

TQ 013.1

Boya CHEN, Yuhang ZHU, Changjun PENG, Honglai LIU. Calculating adsorption isotherm using molecular thermodynamic model for two-dimensional square-well chain fluid with variable range[J]. CIESC Journal, 2019, 70(10): 3892-3898.

陈博亚, 朱雨航, 彭昌军, 刘洪来. 利用二维变阱宽方阱链流体分子热力学模型计算吸附等温线[J]. 化工学报, 2019, 70(10): 3892-3898.

References 30

1	Zhou C , Hall F , Gasem K A M , et al . Predicting gas adsorption using two-dimensional equations of state[J]. Industrial & Engineering Chemistry Research, 1994, 33(5): 1280-1289.
2	Fainerman V B , Miller R . Chemical potentials and equation of state of surface layers for a model assuming two-dimensional compressibility of adsorbed molecules[J]. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2008, 319(1/2/3): 8-12.
3	Myers A L , Prausnitz J M . Thermodynamics of mixed-gas adsorption[J]. AIChE Journal, 1965, 11(1): 121-127.
4	Cuadros F , Mulero A . Helmholtz free energy for two-dimensional Lennard-Jones fluids[J]. Chemical Physics, 1993, 177(1): 53-60.
5	Martinez A , Castro M , McCabe C , et al . Predicting adsorption isotherms using a two-dimensional statistical associating fluid theory[J]. The Journal of Chemical Physics, 2007, 126(7): 074707.
6	Jiménez G , Santillán S , Avendaño C , et al . Molecular thermodynamics of adsorption using discrete-potential systems[J]. Oil & Gas Science and Technology-Revue de l'IFP, 2008, 63(3): 329-341.
7	Castro M , Martinez R , Martinez A , et al . Adsorption of molecular gases on porous materials in the SAFT-VR approximation[J]. Physica A: Statistical Mechanics and its Applications, 2010, 389(16): 3140-3148.
8	Castro M , Martínez A , Gil-Villegas A . Modelling adsorption isotherms of binary mixtures of carbon dioxide, methane and nitrogen[J]. Adsorption Science & Technology, 2011, 29(1): 59-70.
9	Castro M , Rosu H C , Martínez A . Adsorption of molecular gases on different porous surfaces using the statistical associating fluid theory variable range approximation[J]. Journal of Chemical & Engineering Data, 2012, 57(7): 1875-1880.
10	朱雨航, 彭昌军, 刘洪来 . 二维硬碟链流体的分子热力学[J]. 高校化学工程学报, 2017, 31(3): 509-514.
	Zhu Y H , Peng C J , Liu H L . Molecular thermodynamics of two-dimension hard disk chain fluids[J]. Journal of Chemical Engineering of Chinese Universities, 2017, 31(3): 509-514.
11	Li J , He H , Peng C , et al . A new development of equation of state for square-well chain-like molecules with variable width 1.1≤ λ≤ 3[J]. Fluid Phase Equilibria, 2009, 276(1): 57-68.
12	Li J , He H , Peng C , et al . Equation of state for square-well chain molecules with variable range.（Ⅰ）: Application for pure substances[J]. Fluid Phase Equilibria, 2009, 286(1): 8-16.
13	何清, 李进龙, 何昌春, 等 . 状态方程模拟醇胺系统的密度和气液相平衡[J]. 化工学报, 2010, 61(4): 812-819.
	He Q , Li J L , He C C , et al . Modeling of density and vapor-liquid equilibrium for alcohol-amine systems with equation of state[J]. CIESC Journal, 2010, 61(4): 812-819.
14	李进龙, 彭昌军, 刘洪来 . 变阱宽方阱链流体状态方程模拟制冷剂的汽液平衡[J]. 化工学报, 2009, 60(3): 545-552.
	Li J L , Peng C J , Liu H L . Modeling vapor-liquid equilibrium of refrigerants using an equation of state for square-well chain fluid with variable range[J]. CIESC Journal, 2009, 60(3): 545-552.
15	Henderson D . A simple equation of state for hard discs[J]. Molecular Physics, 1975, 30(3): 971-972.
16	Del Rio F , Gil Villegas A . Monolayer adsorption of the square-well fluid of variable range[J]. The Journal of Physical Chemistry, 1991, 95(2): 787-792.
17	Olivier M G , Jadot R . Adsorption of light hydrocarbons and carbon dioxide on silica gel[J]. Journal of Chemical & Engineering Data, 1997, 42(2): 230-233.
18	Sudibandriyo M , Pan Z , Fitzgerald J E , et al . Adsorption of methane, nitrogen, carbon dioxide, and their binary mixtures on dry activated carbon at 318.2 K and pressures up to 13.6 MPa[J]. Langmuir, 2003, 19(13): 5323-5331.
19	Bazan R E , Bastos-Neto M , Staudt R , et al . Adsorption equilibria of natural gas components on activated carbon: pure and mixed gas isotherms[J]. Adsorption Science & Technology, 2008, 26(5): 323-332.
20	Hyun S H , Danner R P . Equilibrium adsorption of ethane, ethylene, isobutane, carbon dioxide, and their binary mixtures on 13X molecular sieves[J]. Journal of Chemical and Engineering Data, 1982, 27(2): 196-200.
21	Mofarahi M , Bakhtyari A . Experimental investigation and thermodynamic modeling of CH₄/N₂ adsorption on zeolite 13X[J]. Journal of Chemical & Engineering Data, 2015, 60(3): 683-696.
22	Henrique A , Karimi M , Silva J A C , et al . Analyses of Adsorption Behavior of CO₂, CH₄, and N₂ on Different Types of BETA Zeolites[J]. Chemical Engineering & Technology, 2019, 42(2): 327-342.
23	Möllmer J , Lange M , Möller A , et al . Pure and mixed gas adsorption of CH₄ and N₂ on the metal–organic framework Basolite® A100 and a novel copper-based 1, 2, 4-triazolyl isophthalate MOF[J]. Journal of Materials Chemistry, 2012, 22(20): 10274-10286.
24	Pérez‐Pellitero J , Amrouche H , Siperstein F R , et al . Adsorption of CO₂, CH₄, and N₂on zeolitic imidazolate frameworks: experiments and simulations[J]. Chemistry–A European Journal, 2010, 16(5): 1560-1571.
25	Dietzel P D C , Besikiotis V , Blom R . Application of metal–organic frameworks with coordinatively unsaturated metal sites in storage and separation of methane and carbon dioxide[J]. Journal of Materials Chemistry, 2009, 19(39): 7362-7370.
26	Cavenati S , Grande C A , Rodrigues A E , et al . Metal organic framework adsorbent for biogas upgrading[J]. Industrial & Engineering Chemistry Research, 2008, 47(16): 6333-6335.
27	Moellmer J , Celer E B , Luebke R , et al . Insights on adsorption characterization of metal-organic frameworks: a benchmark study on the novel soc-MOF[J]. Microporous and Mesoporous Materials, 2010, 129(3): 345-353.
28	Bakhtyari A , Mofarahi M . Pure and binary adsorption equilibria of methane and nitrogen on zeolite 5A[J]. Journal of Chemical & Engineering Data, 2014, 59(3): 626-639.
29	Luo Y , Funke H H , Falconer J L , et al . Adsorption of CO₂, CH₄, C₃H₈, and H₂O in SSZ-13, SAPO-34, and T-type zeolites[J]. Industrial & Engineering Chemistry Research, 2016, 55(36): 9749-9757.
30	Al-Muhtaseb S A , Abu Al-Rub F A , Al Zarooni M . Adsorption equilibria of nitrogen, methane, and ethane on BDH-activated carbon[J]. Journal of Chemical & Engineering Data, 2007, 52(1): 60-65.

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