Modeling vapor–liquid equilibria for the 1- pentanol + hydrocarbon system using the CPA and PC-SAFT equations of state

  • Saadia Ghellai High School of Applied Sciences, ESSA-Tlemcen, Bel Horizon, 13000 Tlemcen, Algeria.
Keywords: Modeling, VLE, 1-pentanol, hydrocarbons, equation of state, CPA, PC-SAFT.

Abstract

Background: The aim of this work,  on one hand, is to characterize the vapor-liquid equilibria of binary mixtures of 1-pentanol (1) with hydrocarbons (2) using  thermodynamic models such as equations of state and on the other hand to test the capability of these models to represent the isothermal or isobaric phase diagrams (P, x, y ) or (T, x, y) over a wide range of composition .1-pentanol is considered as one of the most important compound of the second generation of biofuels derived from biomass and wich has a lot of advantages while fuels are repesented by hydrocarbons. The major application of this kind of mixtures is the prediction of the phase behavior of alcohol-gasoline blends, to better understand and model the new formulated gasolines.Material and Methods:Different binary systems were selected in this work. A total of nine binary mixtures comprising 1-pentanol and hydrocarbons (n-hexane, n-heptane, n- nonane, cyclohexane,1-hexene, benzene, toluene ). Two equations of state Cubic Plus Association (CPA) and Perturbed-Chain for Statistical Associating Fluid Theory (PC-SAFT) were used to predict or correlate the vapor–liquid equilibria of these mixtures. Two association sites were considered for 1-pentanol, while hydrocarbon was treated as an “inert” compound. For all calculations of the VLE, binary interaction parameter kij was used and an attention is focussed on the values of this one.Experimental data of VLE for the investigated binary mixtures is collected from literature and is used for the evaluation of two models and the adjustement of the binary interaction parameters kij.Results: The studied Systems show non-ideal phase behavior and in some cases, azeotropic behavior can be obtained.Based on the calculated results, it can be established that the two selected equations are able to describe the VLE of 1-pentanol/hydrocarbons type mixtures accurately with a small binary interaction parameter.Conclusion : Correlation or prediction show good agreement with experimental data for almost investigated systems thus Cubic Plus Association (CPA) and Perturbed-Chain for Statistical Associating Fluid Theory (PC-SAFT) can be used as thermodynamic models to represent this kinds of mixtures.

References

Abdolbaghi, S., Mohamadnazar, A., Hasanipanah, M., Barati-Harooni, A., 2020. Comparison between a soft computing model and thermodynamic models for prediction of phase equilibria in binary mixtures containing 1-alkanol, n-alkane, and CO2. Fluid Phase Equilibria 503,112307.

Ail, S. S., Dasappa, S., 2016. Biomass to liquid transportation fuel via Fischer Tropsch synthesis – Technology review and current scenario. Renew Sust Energ Rev. 58, 267-286.

Amirante, R., Distaso, E., Tamburrano, P., Reitz, R., 2017. Laminar flame speed correlations for methane, ethane, propane and their mixtures, and natural gas and gasoline for spark-ignition engine simulations.Int. J. Engine Res. 18 (9), 951-970.

Bridgwater, A.V., 2012. Review of fast pyrolysis of biomass and product upgrading. Biomass Bioenerg. 38, 68-94.

Demirbas, A., 2009. Biodiesel from waste cooking oil via base-catalytic and supercritical

methanol transesterification. Energy Convers. Manag. 50, 923-927.

Elliot, D.C., Biller, P., Ross, A.B., Schmidt, A.J., Jones, S.B., 2015. Hydrothermal liquefaction of biomass: Development from batch to continuous process. Bioresour Technol. 178,147-156.

Ferreira, M., Schwarz, C. E., 2018. Low-pressure VLE measurements and thermodynamic modeling, with PSRK and NRTL, of binary 1‑alcohol + n-alkane Systems. J. Chem. Eng. Data. 63, 4614−4625.

Gross, J., Sadowski, G., 2001. Perturbed-Chain SAFT : An Equation of State Based on a Perturbation Theory for Chain Molecules. Ind. Eng. Chem. Res. 40, 1244-1260.

Gross, J., Sadowski, G., 2002. Application of the Perturbed-Chain SAFT Equation of State to Associating Systems. Ind. Eng. Chem. Res. 41, 5510-5515.

Hernández, J.P., Forero, L.A. and Velásquez, J.A., 2021. Modelling low pressure LLE and VLE of methanol/alkane mixtures with a modified Peng-Robinson EoS and the Huron-Vidal mixing rules. Fluid Phase Equilibria. 546,113123.

Huang, S.H., Radosz, M., 1990. Equation of State for Small, Large, Polydisperse, and Associating Molecules. Ind. Eng. Chem. Res. 29, 2284-2294.

Jiang, Y., Phillips, S. D., Singh, A., Jones, S. B., Gaspar, D. J., 2021.Potential economic values of low-vapor-pressure gasoline-range bio-blendstocks: Property estimation and blending optimization. Fuel. 297, 120759.

Koivisto, E., Ladommatos, N., Gold, M., 2015. Systematic study of the effect of the hydroxyl functional group in alcohol molecules on compression ignition and exhaust gas emissions. Fuel. 153,650–63.

Kontogeorgis, G.M., Voutsas, E.C., Yakoumis, I.V., Tassios, D.P., 1996. An equation of state for associating fluids. Ind. Eng. Chem. Res. 35, 4310–4318.

Kontogeorgis, G. M., Michelsen, M. L., Folas, G. K., Derawi, S., Solms, N. V., Stendy, E. H., 2006. Ten Years with the CPA (Cubic-Plus-Association) Equation of State. Part 1. Pure Compounds and Self-Associating Systems. Ind. Eng. Chem. Res. 45, 4855-4868.

Kontogeorgis, G. M., Economou, I. G., 2010. Equations of state : From the ideas of van der Waals to association theories. J. Supercrit. Fluids. 55 (2), 421-437.

Kontogeorgis, G.M., Folas, G.K., 2010. Thermodynamic Models for Industrial Applications :

From Classical and Advanced Mixing Rules to Association Theories, 1 edn John Wiley & Sons, Chichester, United Kingdom.

Li, Y., Gong, J., Deng, Y., Yuan, W., Fu, J., Zhang, B., 2017. Experimental comparative study on combustion, performance and emissions characteristics of methanol, ethanol and butanol in a spark ignition engine. Appl. Therm. Eng. 115, 53–63.

Liew, W.H., Hassim, M. H., Ng, D. K. S., 2014. Review of evolution, technology and sustainability assessments of biofuel production. Journal of Cleaner Production. 71, 11-29.

Mejbri, K., Taieb, A., Bellagi, A., 2015. Phase equilibria calculation of binary and ternary mixtures of associating fluids applying PC-SAFT equation of state. J. of Supercritical Fluids. 104,132–144.

Mohsen-Nia, M., Memarzadeh, M. R., 2010. Isobaric Vapor-Liquid Equilibria of Heptane + 1-Butanol and Heptane + 1-Pentanol Systems at (53.3 and 91.3) kPa. J. Chem. Eng. Data. 55, 2140–2144.

Moreau, A., Martín, M. C., Chamorro, C. R., Segovia, J. J., 2012. Thermodynamic characterization of second generation biofuels: Vapour–liquid equilibria and excess enthalpies of the binary mixtures 1-pentanol and cyclohexane or toluene. Fluid Phase Equilibria. 317, 127– 131.

Moreau, A., Martín, M. C., Aguilar, F., Segovia, J. J., 2013. Vapour–liquid equilibria and excess enthalpies of the binary mixtures 1-pentanol with 2, 2,4-trimethylpentane or n-heptane. Fluid Phase Equilibria. 338, 95– 99.

Moreau, A., Segovia, J. J., Bermejo, M. D., Martín, M. C., 2016. Characterizing second generation biofuels: Excess enthalpies and vapour-liquid equilibria of the binary mixtures containing 1-pentanol or 2-pentanol and n-hexane. Fluid Phase Equilibria. 425, 177-182.

Moreau, A., Segovia, J. J., Bermejo, M. D., Martín, M. C., 2018. Vapor-liquid equilibria and excess enthalpies of the binary systems 1- pentanol or 2-pentanol and 1-hexene or 1,2,4-trimethylbenzene for the development of biofuels. Fluid Phase Equilibria. 460, 85-94.

Mourad, M., Mahmoud, K., 2019. Investigation into SI engine performance characteristics and emissions fuelled with ethanol/butanol-gasoline blends. Renewable Energy.143, 762-771.

Pourabadeh, A., Fard, A. S., Salmani, H. J., 2020.VLE and viscosity modeling of N-methyl-2-pyrrolidone (NMP) + water (or 2-propanol or 2-butanol) mixtures by cubic-plus-association

equation of state. Journal of Molecular Liquids. 307,112980.

Rajesh Kumar, B., Saravanan, S., 2016. Use of higher alcohol biofuels in diesel engines: A review. Renewable and Sustainable Energy Reviews. 60, 84–115.

Rhodes, J. M., Griffin, T. A., Lazzaroni, M. J., Bhethanabotla, V. R., Campbell, S. W., 2001. Total pressure measurements for benzene with 1-propanol, 2-propanol, 1-pentanol, 3- pentanol, and 2-methyl-2-butanol at 313.15 K. Fluid Phase Equilibria. 179, 217–229.

Shekaari, H., Zafarani-Moattar, M.T., Faraji, S., Mokhtarpour, M., 2020. Prediction of vapor pressure and density for nonaqueous solutions of the ionic liquid 1-ethyl-3- methylimidazolium ethyl sulfate using PC-SAFT equation of state. Fluid Phase Equilibria. 506, 112320.

Tian, Z., Zhen, X., Wang, Y., Liu, D., Li, X., 2020. Comparative study on combustion and emission characteristics of methanol, ethanol and butanol fuel in TISI engine. Fuel. 259, 116199.

Zheng, Z., Fang, X., Liu, H., Geng, C., Yang, Z., Feng, L.,Yu Wang, Y., Yao, M., 2019. Study on the flame development patterns and flame speeds from homogeneous charge to stratified charge by fueling n-heptane in an optical engine. Combust. Flame. 199, 213-229.

Published
2021-08-14
Section
Chemistry