195
Views
4
CrossRef citations to date
0
Altmetric
Articles

Monte Carlo simulations of vapour–liquid phase equilibrium and microstructure for the system containing azeotropes

, , , &
Pages 1125-1133 | Received 25 Jan 2017, Accepted 26 May 2017, Published online: 12 Jun 2017

References

  • Yuan W, Hansen AC, Zhang Q. Vapor pressure and normal boiling point predictions for pure methyl esters and biodiesel fuels. Fuel. 2005;84:943–950.10.1016/j.fuel.2005.01.007
  • Graboski MS, McCormick RL. Combustion of fat and vegetable oil derived fuels in diesel engines. Prog Energy Combust Sci. 1998;24:125–164.10.1016/S0360-1285(97)00034-8
  • Hasanoğlu A, Salt Y, Keleşer S, et al. Pervaporation separation of organics from multicomponent aqueous mixtures. Chem Eng Process. 2007;46:300–306.10.1016/j.cep.2006.06.010
  • Gomes CSM, de Oliveira HNM, Chiavone-Filho O, et al. Vapor–liquid equilibria for ethyl acetate+methanol and ethyl acetate+ethanol mixtures: experimental verification and prediction. Chem Eng Res Des. 2014;92:2861–2866.10.1016/j.cherd.2014.07.010
  • Theodorou DN. Progress and outlook in Monte Carlo simulations. Ind Eng Chem Res. 2010;49:3047–3058.10.1021/ie9019006
  • Ferrando N, Lachet V, Pérez-Pellitero J, et al. A transferable force field to predict phase equilibria and surface tension of ethers and glycol ethers. J Phys Chem B. 2011;115:10654–10664.10.1021/jp203278t
  • Nath SK, Escobedo FA, de Pablo JJ. On the simulation of vapor–liquid equilibria for alkanes. J Chem Phys. 1998;108:9905.10.1063/1.476429
  • Sum AK, Biddy MJ, de Pablo JJ, et al. Predictive molecular model for the thermodynamic and transport properties of triacylglycerols. J Phys Chem B. 2003;107:14443–14451.10.1021/jp035906g
  • Martin MG, Siepmann JI. Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes. J Phys Chem B. 1998;102:2569–2577.10.1021/jp972543+
  • Chen B, Potoff JJ, Siepmann JI. Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and tertiary alcohols. J Phys Chem B. 2001;105:3093–3104.10.1021/jp003882x
  • Stubbs JM, Potoff JJ, Siepmann JI. Transferable potentials for phase equilibria. 6. United-atom description for ethers, glycols, ketones, and aldehydes. J Phys Chem B. 2004;108:17596–17605.10.1021/jp049459w
  • Kamath G, Cao F, Potoff JJ. An improved force field for the prediction of the vapor−liquid equilibria for carboxylic acids. J Phys Chem B. 2004;108:14130–14136.10.1021/jp048581s
  • Panagiotopoulos AZ. Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble. Mol Phys. 1987;61:813–826.10.1080/00268978700101491
  • Cortés Morales AD, Economou IG, Peters CJ, et al. Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations. Mol Simul. 2013;39:1135–1142.10.1080/08927022.2013.828209
  • Ferrando N, Lachet V, Boutin A. Transferable force field for carboxylate esters: application to fatty acid methylic ester phase equilibria prediction. J Phys Chem B. 2012;116:3239–3248.10.1021/jp212060u
  • Dong X, Guan X, Jiang Y, et al. Extension of the TraPPE-UA force field to the simulation of vapor–liquid phase equilibria of vinyl acetate system. J Mol Liq. 2015;209:520–525.10.1016/j.molliq.2015.06.026
  • Lorentz HA. Ueber die anwendung des satzes vom virial in der kinetischen theorie der gase. Physics. 1881;12:127.
  • Kamath G, Georgiev G, Potoff JJ. Molecular modeling of phase behavior and microstructure of acetone−chloroform−methanol binary mixtures. J Phys Chem B. 2005;109:19463–19473.10.1021/jp0535238
  • Stubbs JM, Chen B, Potoff JJ, et al. Monte Carlo calculations for the phase equilibria of alkanes, alcohols, water, and their mixtures. Fluid Phase Equilib. 2001;183–184:301–309.10.1016/S0378-3812(01)00442-3
  • Wick CD, Martin MG, Siepmann JI. Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and alkylbenzenes. J Phys Chem B. 2000;104:8008–8016.10.1021/jp001044x
  • Briggs JM, Nguyen TB, Jorgensen WL. Monte Carlo simulations of liquid acetic acid and methyl acetate with the OPLS potential functions. J Phys Chem. 1991;95:3315–3322.10.1021/j100161a065
  • Jayaprakash A, Arjunan V, Jose SP, et al. Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on crotonaldehyde by ab initio and DFT methods. Spectrochim Acta Part A Mol Biomol Spectrosc. 2011;83:411–419.10.1016/j.saa.2011.08.054
  • Keasler SJ, Charan SM, Wick CD, et al. Transferable potentials for phase equilibria – united atom description of five- and six-membered cyclic alkanes and ethers. J Phys Chem B. 2012;116:11234–11246.10.1021/jp302975c
  • Hao MH, Haq O, Muegge I. Torsion angle preference and energetics of small-molecule ligands bound to proteins. J Chem Inf Model. 2007;47:2242–2252.10.1021/ci700189s
  • Kamath G, Robinson J, Potoff JJ. Application of TraPPE-UA force field for determination of vapor–liquid equilibria of carboxylate esters. Fluid Phase Equilib. 2006;240:46–55.10.1016/j.fluid.2005.11.034
  • Panagiotopoulos AZ. Direct determination of fluid phase equilibria by simulation in the Gibbs ensemble: a Review. Mol Simul. 2006;9:1–23.
  • Moodley S, Johansson E, Bolton K, et al. Gibbs ensemble Monte Carlo simulations of binary vapour–liquid–liquid equilibrium: application to n -hexane–water and ethane–ethanol systems. Mol Simul. 2010;36:758–762.10.1080/08927021003752820
  • Nishimura T, Nakanishi K. Calculation of vapour-liquid equilibria of Lennard-Jones binary systems by the Gibbs ensemble Monte Carlo simulation. Mol Simul. 1992;8:297–304.10.1080/08927029208022484
  • Martin MG, Chen B, Siepmann JI. Mcccs Towhee. Available from: http://Towhee.sourceforge.net.
  • Frenkel D, Smit B. Understanding molecular simulation: from algorithms to applications. San Diego, CA: Academic Press; 1996.
  • Allen MP, Tildesley DJ. Computer simulation of liquids. New York (NY): Oxford University Press; 1987.
  • Ngale KN, Desgranges C, Delhommelle J. Wang-Landau configurational bias Monte Carlo simulations: vapour–liquid equilibria of alkenes. Mol Simul. 2012;38:653–658.10.1080/08927022.2012.694432
  • Hajipour M, Aghamiri SF, Sabzyan H, et al. Extension of the exp-6 model to the simulation of vapor–liquid equilibria of primary alcohols and their mixtures. Fluid Phase Equilib. 2011;301:73–79.10.1016/j.fluid.2010.10.002
  • Martin MG, Biddy MJ. Monte Carlo molecular simulation predictions for the heat of vaporization of acetone and butyramide. Fluid Phase Equilib. 2005;236:53–57.10.1016/j.fluid.2005.06.003
  • Rowildson JS, Widom B. Molecular theory of capillarity. Oxford: Clarendon Press; 1982.
  • Rowildson JS, Swinton FL. Liquids and liquid mixtures. London: Butterworth; 1982.
  • Liu G, Ma L, Liu J. Chemical property data. Beijing: Chemical Industry Press; 2002.
  • Zhang Y, Zhang K. Molecular thermodynamic properties manual: the calculation method and the latest experimental data. Beijing: Chemical Industry Press; 2009.
  • Navarro-Espinosa IR, Cardona CA, López JA. Experimental measurements of vapor–liquid equilibria at low pressure: systems containing alcohols, esters and organic acids. Fluid Phase Equilib. 2010;287:141–145.10.1016/j.fluid.2009.10.002
  • Ferrando N, Lachet V, Boutin A. Monte Carlo simulations of mixtures involving ketones and aldehydes by a direct bubble pressure calculation. J Phys Chem B. 2010;114(26):8680–8688.10.1021/jp1031724
  • Gomes CSM, de Oliveira HNM, Chiavone-Filho O, et al. Vapor–liquid equilibria for ethyl acetate+methanol and ethyl acetate+ethanol mixtures: experimental verification and prediction. Chem Eng Res Des. 2014;92:2861–2866.10.1016/j.cherd.2014.07.010

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.