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化工学报  2015 

丁烯醛及丁烯醛-乙醛二元体系汽液相平衡模拟

DOI: 10.11949/j.issn.0438-1157.20141624, PP. 1627-1632

Keywords: 丁烯醛,Gibbs系综Monte,Carlo,相平衡,力场,计算机模拟,统计热力学

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Abstract:

采用Gibbs系综MonteCarlo方法,对TraPPE-UA力场中缺失的烯醛类力场参数进行了补充和验证,为模拟含烯醛体系汽液相平衡奠定基础。分别使用B3LYP6-311G(d,p)和MP26-31G(d,p)方法计算了丁烯醛分子中缺失的键参数、二面角扭转项参数。采用构建的丁烯醛分子的TraPPE-UA力场参数,分别计算了丁烯醛纯组分、丁烯醛与乙醛二元体系的汽液相平衡数据,并将模拟结果与实验值进行比较。丁烯醛纯物质模拟结果与实验数据相比液相密度偏差为0.28%~1.23%,模拟结果表明构建的TraPPE-UA力场对丁烯醛分子具有较高的模拟精度。丁烯醛与乙醛二元体系的模拟结果与实验数据相比最小误差为0.13%,但随着温度上升有增大趋势,最大误差为7.44%。

References

[1]  Jayaprakash A, Arjunan V, Jose S P, Mohan S. Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on crotonaldehyde by ab initio and DFT methods [J]. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011, 83: 411-419
[2]  Fernandez J E, Solomons T W G. Crotonaldehyde [J]. Chem. Rev., 1962, 62: 485-502
[3]  Shanghai Wusong Chemical Plant (上海吴淞化工厂), Department of Chemical Engineering, Zhejiang University (浙江大学化工系). Vapor-liquid equilibria in ethanol-crotonaldehyde-water ternary system [J]. Chemical Engineering (China)(化学工程),1976 (6): 1-31
[4]  Fan Wenge (范文革), Zhang Deguang (张德光), Hu Jiwei (胡继伟). Discussion on way out for China's existing acetaldehyde production plants using ethylene oxidation process [J]. Refining and Chemical Industry (炼油与化工), 2007, 18 (1): 8-9
[5]  Li Xiaofeng, Zhao Lifeng, Cheng Tao, Liu Lianchi, Sun Huai. One force field for predicting multiple thermodynamic properties of liquid and vapor ethylene oxide [J]. Fluid Phase Equilb., 2008, 274 (1/2): 36-43
[6]  Xu W H, Yang J C. Computer simulations on aggregation of acetic acid in the gas phase, liquid phase, and supercritical carbon dioxide [J]. J. Phys. Chem. A, 2010, 114: 5377-5388
[7]  Shi Xiaoming (施晓明). Vapor-liquid equilibria simulation by GEMC [D]. Chongqing: Chongqing University, 2006
[8]  Martin M G, Siepmann J I. Transferable potentials for phase equilibria (Ⅰ): United-atom description of n-alkanes [J]. Journal of Physical Chemistry B, 1998, 102 (14): 2569-2577
[9]  Panagiotopoulos A Z. Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble [J]. Molecular Physics, 1987, 61 (4): 813-826
[10]  Panagiotopoulos A Z, Quirke N, Stapleton M, Tildesley D J. Phase equilibria by simulation in the Gibbs ensemble: alternative derivation, generalization and application to mixture and membrane equilibria [J]. Molecular Physics, 1988, 63 (4): 527-545
[11]  Wick C D, Martin M G, Siepmann J I. Transferable potentials for phase equilibria (Ⅳ): United-atom description of linear and branched alkenes and alkylbenzenes [J]. J. Phys. Chem. B, 1998, 102 (38): 2569-2577
[12]  Stubbs J M, Potoff J J, Siepmann J I. Transferable potentials for phase equilibria (Ⅵ): United-atom description for ethers, glycols, ketones and aldehydes [J]. J. Phys. Chem. B, 2004, 108: 17596-17605
[13]  Jorgensen W L, Maxwell D S, Tirado-Rives J. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids [J]. J. Am. Chem. Soc., 1996, 118 (45): 11225-11236
[14]  Ungerer P, Nieto-Draghi C, Rousseau B. Molecule simulation of the thermophysical properties of fluids: from understanding toward quantitative predictions [J]. J. Mol. Liq., 2007, 134: 71-89
[15]  Becke A D. Density functional thermochemistry (Ⅲ): The role of exact exchange [J]. J. Chem. Phys., 1993, 98: 5648-5652
[16]  Stephens P J, Devlin F J, Chabalowski C F, Frisch M J. Ab initio calculation of vibration absorption and circular dichroism spectra using density functional force fields [J]. J. Phys. Chem., 1994, 98 (45): 11623-11627
[17]  Martin M G. MCCCS Towhee: a tool for Monte Carlo molecular simulation [J]. Molecular Simulation, 2013, 39 (14/15): 1212-1222
[18]  McKnight T J, Vlugt T J H, Ramjugernath D, Starzak M, Ahlstr?m P, Bolton K. Simulation of 1-alkene and alkane binary vapour-liquid equilibrium using different united-atom transferable force fields [J]. Fluid Phase Equilibria, 2005, 232 (1/2): 136-148
[19]  Rowildson J S, Widom B. Molecular Theory of Capillarity [M]. New York: Oxford University Press, 1989: 261
[20]  Rowildson J S, Widom B. Liquids and Liquid Mixtures [M]. 3rd ed. London: Butterworth, 1982: 70-75
[21]  Yaws C L. Chemical Properties Handbook [M]. New York: McGraw-Hill, 1999

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