Utilization of “instantaneous molecule cluster” hypothesis to predict VLE in CO2 absorption using alkanes

doi:10.3969/j.issn.0438-1157.2014.01.024

CIESC Journal ›› 2014, Vol. 65 ›› Issue (1): 190-197.DOI: 10.3969/j.issn.0438-1157.2014.01.024

Previous Articles Next Articles

Utilization of “instantaneous molecule cluster” hypothesis to predict VLE in CO₂ absorption using alkanes

TANG Zhigang, LI Hongwei, FEI Weiyang, CHEN Jian, GUO Dong, CUI Jingjie

State Key Laboratory of Chemical Engineering, Department of Chemical Engineering, Tsinghua University, Beijing 100084, China

Received:2013-05-08 Revised:2013-10-17 Online:2014-01-05 Published:2014-01-05
Supported by:
supported by China's Low Carbon Projects (2011E-24-09).

“动态超分子”假说预测烷烃吸收CO₂相平衡

汤志刚, 李红伟, 费维扬, 陈健, 郭栋, 崔敬杰

清华大学化学工程系, 化学工程联合国家重点实验室, 北京 100084

通讯作者: 汤志刚
作者简介:汤志刚（1970-），男，博士，副教授。
基金资助:
中石油低碳专项（2011E-24-09）。

Abstract

Abstract: In this paper, the hypothesis of "instantaneous molecule cluster" is used to predict the VLE in CO₂ absorption using alkanes. It is shown that the predicted values are consistent well with the experimental values in literature, with the linear correlation coefficient larger than 0.95. The results also reveal that the effect of homogenous instantaneous molecule cluster among alkane molecules is the key factor and is more significant than that of homogenous instantaneous molecule cluster among CO₂ molecules and that of heterogeneous instantaneous molecule cluster between solvent and CO₂ molecules. As carbon chain elongates, formation probability and stability of instantaneous molecule cluster decreases, and absorption capacity increases. The effects of parameters on VLE and their best ranges are also discussed.

Key words: instantaneous molecule cluster, alkane, carbon dioxide, absorption, vapor liquid equilibria

摘要： 采用“动态超分子假说”对烷烃吸收CO₂相平衡进行了研究，并结合最小二乘法和试算对烷烃数据进行拟合，得到相关参数，拟合值和文献实验值的线性相关度均大于0.95，符合良好。研究表明，烷烃分子之间形成的同种“动态超分子”对吸收过程影响较大，远远大于CO₂同种超分子和溶剂与CO₂之间形成的异种超分子，而且其随着烷烃碳链增加，“动态超分子”形成概率和稳定性均降低，吸收能力逐渐增强。文中还研究了模型参数对拟合结果的影响，及其最佳取值范围。

关键词: 动态超分子, 烷烃, 二氧化碳, 吸收, 汽液平衡

CLC Number:

TQ013.1

TANG Zhigang, LI Hongwei, FEI Weiyang, CHEN Jian, GUO Dong, CUI Jingjie. Utilization of “instantaneous molecule cluster” hypothesis to predict VLE in CO₂ absorption using alkanes[J]. CIESC Journal, 2014, 65(1): 190-197.

汤志刚, 李红伟, 费维扬, 陈健, 郭栋, 崔敬杰. “动态超分子”假说预测烷烃吸收CO₂相平衡[J]. 化工学报, 2014, 65(1): 190-197.

References 21

[1]	Jose D F, Timothy F, Sean P, et al. Advances in CO2 capture technology—the U.S. Department of Energy's Carbon Sequestration Program[J]. International Journal of Greenhouse Gas Control, 2008, 2(1): 9-20
[2]	Thitakamol B, Veawab A, Aroonwilas A. Environmental impacts of absorption-based CO2 capture unit for post-combustion treatment of flue gas from coal-fired power plant[J]. International Journal of Greenhouse Gas Control, 2007, 1(3): 318-342
[3]	Zhao Xinglei(赵兴雷). Process intensification for CO2 capture from flue gas by chemical absorption[D]. Beijing: Tsinghua University, 2009
[4]	Fang Dingye(房鼎业), Le Qinghua(乐清华), Li Fuqing(李福清). Chemical Engineering and Technology Specialty Experiment (化学工程与工艺专业实验)[M]. Beijing: Chemical Industry Press, 2000: 46-50
[5]	Wu Qin(伍钦), Zou Huasheng(邹华生), Gao Guitian(高桂田). Experiments of Chemical Engineering(化工原理实验)[M]. Guangzhou: South China University of Technology Press, 2001: 43-53
[6]	Li Yi(李翼). Study and simulation for CO2 capture by improved hot potassium carbonate method[D]. Beijing: Tsinghua University, 2010
[7]	Perisanu S T. Estimation of solubility of carbon dioxide in polar solvents[J]. Journal of Solution Chemistry, 2001, 30(2): 183-192
[8]	Hildebrand J H, Prausnitz J M, Scott R L. Regular and Related Solutions: The Solubility of Gases, Liquids and Solids[M]. New York: Van Nostrand Reinhold Company, 1970: 102-107
[9]	Sandler S I. Chemical and Engineering Thermodynamics[M]. New York: John Wiley & Sons Inc., 1977:301-304
[10]	Tong Jingshan (童景山), Gao Guanghua(高光华), Liu Yupin(刘裕品), et al. Chemical Thermodynamics(化工热力学)[M]. Beijing: Tsinghua University Press, 1993:304-306
[11]	Anastas P T, Williamson T C. Green Chemistry: Frontiers in Benign Chemical Syntheses and Process[M]. New York: Oxford University Press, 1998: 87-99
[12]	Gui Xia(桂霞). Study on pre-combustion CO2 capture by coupling press[D]. Beijing: Tsinghua University, 2010
[13]	Pople J A, Head-Gordon M, Fox D J, et al. Gaussian-1 theory:a general procedure for prediction of molecular energies[J]. Journal of Chemical Physics, 1989, 90(10): 5622-5629
[14]	Curtiss L A, Raghavachari K, Trucks G W, et al. Gaussian-2 theory formolecular energies of first-and second-row compounds[J]. Journal of Chemical Physics, 1991, 94(11): 7221-7220
[15]	Curtiss L A, Raghavachari K, Pople J A. Gaussian-2 theory using reduced Mφller-Plesset orders[J]. Journal of Chemical Physics, 1993, 98: 1293-1298.
[16]	Curtiss L A, Raghavachari K, Redfern P C, et al. Gaussian-3 (G3) theory for molecular containing first and second row compounds[J]. Journal of Chemical Physics, 1998, 109(18): 7764-7776
[17]	Curtiss L A, Redfern P C, Raghavachari K, et al. Gaussian-3 theory using reduced Mφller-Plesset order[J]. Journal of Chemical Physics, 1999, 110(10): 4703-4709
[18]	Curtiss L A, Redfern P C, Raghavachari K, et al. Gaussian-3 theory: a variation based on third-order perturbation theory and an assessment of the contribution of core-related correlation[J]. Journal of Chemical Physics, 1999, 313(3/4): 600-607
[19]	Tang Zhigang(汤志刚), Wang Linglong(王玲珑), Li Mingfei(李明飞). Research on azeotropic phenomenon of acid-water system: hypothesis of "supermolecular" and applications[J]. Chemical Engineering (China)(化学工程), 2009, 12: 15-20
[20]	Cheng Nenglin(程能林). Solvent Handbook(溶剂手册)[M]. Beijing: Chemical Industry Press, 2008: 115-138
[21]	Li Tiezhi(李铁枝). Study and simulation on CO2 capture by solvent absorption[D]. Fuzhou: Fuzhou University, 2011

Utilization of “instantaneous molecule cluster” hypothesis to predict VLE in CO₂ absorption using alkanes

“动态超分子”假说预测烷烃吸收CO₂相平衡

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References 21

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	Yifei ZHANG, Fangchen LIU, Shuangxing ZHANG, Wenjing DU. Performance analysis of printed circuit heat exchanger for supercritical carbon dioxide [J]. CIESC Journal, 2023, 74(S1): 183-190.
[2]	Congqi HUANG, Yimei WU, Jianye CHEN, Shuangquan SHAO. Simulation study of thermal management system of alkaline water electrolysis device for hydrogen production [J]. CIESC Journal, 2023, 74(S1): 320-328.
[3]	Zhenghao JIN, Lijie FENG, Shuhong LI. Energy and exergy analysis of a solution cross-type absorption-resorption heat pump using NH₃/H₂O as working fluid [J]. CIESC Journal, 2023, 74(S1): 53-63.
[4]	Ruitao SONG, Pai WANG, Yunpeng WANG, Minxia LI, Chaobin DANG, Zhenguo CHEN, Huan TONG, Jiaqi ZHOU. Numerical simulation of flow boiling heat transfer in pipe arrays of carbon dioxide direct evaporation ice field [J]. CIESC Journal, 2023, 74(S1): 96-103.
[5]	Zehao MI, Er HUA. DFT and COSMO-RS theoretical analysis of SO₂ absorption by polyamines type ionic liquids [J]. CIESC Journal, 2023, 74(9): 3681-3696.
[6]	Shaoqi YANG, Shuheng ZHAO, Lungang CHEN, Chenguang WANG, Jianjun HU, Qing ZHOU, Longlong MA. Hydrodeoxygenation of lignin-derived compounds to alkanes in Raney Ni-protic ionic liquid system [J]. CIESC Journal, 2023, 74(9): 3697-3707.
[7]	Yepin CHENG, Daqing HU, Yisha XU, Huayan LIU, Hanfeng LU, Guokai CUI. Application of ionic liquid-based deep eutectic solvents for CO₂ conversion [J]. CIESC Journal, 2023, 74(9): 3640-3653.
[8]	Ruihang ZHANG, Pan CAO, Feng YANG, Kun LI, Peng XIAO, Chun DENG, Bei LIU, Changyu SUN, Guangjin CHEN. Analysis of key parameters affecting product purity of natural gas ethane recovery process via ZIF-8 nanofluid [J]. CIESC Journal, 2023, 74(8): 3386-3393.
[9]	Xingzhi HU, Haoyan ZHANG, Jingkun ZHUANG, Yuqing FAN, Kaiyin ZHANG, Jun XIANG. Preparation and microwave absorption properties of carbon nanofibers embedded with ultra-small CeO₂ nanoparticles [J]. CIESC Journal, 2023, 74(8): 3584-3596.
[10]	Rui HONG, Baoqiang YUAN, Wenjing DU. Analysis on mechanism of heat transfer deterioration of supercritical carbon dioxide in vertical upward tube [J]. CIESC Journal, 2023, 74(8): 3309-3319.
[11]	Qiyu ZHANG, Lijun GAO, Yuhang SU, Xiaobo MA, Yicheng WANG, Yating ZHANG, Chao HU. Recent advances in carbon-based catalysts for electrochemical reduction of carbon dioxide [J]. CIESC Journal, 2023, 74(7): 2753-2772.
[12]	Xinyue WANG, Junjie WANG, Sixian CAO, Cui WANG, Lingkun LI, Hongyu WU, Jing HAN, Hao WU. Effect of glass primary container surface modification on monoclonal antibody aggregates induced by mechanical stress [J]. CIESC Journal, 2023, 74(6): 2580-2588.
[13]	Chenxi LI, Yongfeng LIU, Lu ZHANG, Haifeng LIU, Jin’ou SONG, Xu HE. Quantum chemical analysis of n-heptane combustion mechanism under O₂/CO₂ atmosphere [J]. CIESC Journal, 2023, 74(5): 2157-2169.
[14]	Lei WANG, Lei WANG, Yunlong BAI, Liuliu HE. Preparation of SA lithium ion sieve membrane and its adsorptive properties [J]. CIESC Journal, 2023, 74(5): 2046-2056.
[15]	Caihong LIN, Li WANG, Yu WU, Peng LIU, Jiangfeng YANG, Jinping LI. Effect of alkali cations in zeolites on adsorption and separation of CO₂/N₂O [J]. CIESC Journal, 2023, 74(5): 2013-2021.