IDEAS home Printed from https://ideas.repec.org/a/eee/energy/v72y2014icp274-290.html
   My bibliography  Save this article

Predicting the physical–chemical properties of biodiesel fuels assessing the molecular structure with the SAFT−γ group contribution approach

Author

Listed:
  • Perdomo, Felipe A.
  • Millán, Beatriz M.
  • Aragón, José L.

Abstract

The properties of biodiesel as fuel are strongly defined by the molecular structure of its constituent species (saturated, unsaturated and hydroxylated fatty acid alkyl esters). Improving fuel properties and energetic patterns in biodiesel implies optimising its fatty ester structures and compositions. Biodiesel fuels derived from different sources can have significantly varying fatty acid profiles and properties, which claims for the theoretical prediction of the thermophysical and phase equilibria properties of biodiesel compounds and its mixtures. In this work the SAFT-γ (Statistical Associating Fluid Theory by group contribution) is applied for predicting these properties in biodiesel fuels by adequately representing the physical behaviour and stereochemistry of biodiesel molecules. A realistic representation of the molecular structure of long chain methyl esters and esters that contains hydroxyl groups, which are the typical biodiesel fuel constituents, is obtained. We implemented a simplex simulated annealing algorithm as global optimisation method to determine the SAFT-γ parameters for the groups that fully represent the biodiesel compounds, which were fitting to experimental data available for analogous chemical families like secondary alkanols and short chain esters. These parameters are theoretically justifiable following physically meaningful trends and can be generalised to others fatty acid methyl esters in the same homologous series. The group of like and unlike parameters obtained were used to represent the thermophysical properties of several commercial biodiesel fuels. The theory provides a very good description of the liquid vapour equilibria behaviour of the chemical families used to estimate the set of parameters. With the proposed model, any potential biodiesel fuel from any feedstock can be represented and modelled.

Suggested Citation

  • Perdomo, Felipe A. & Millán, Beatriz M. & Aragón, José L., 2014. "Predicting the physical–chemical properties of biodiesel fuels assessing the molecular structure with the SAFT−γ group contribution approach," Energy, Elsevier, vol. 72(C), pages 274-290.
  • Handle: RePEc:eee:energy:v:72:y:2014:i:c:p:274-290
    DOI: 10.1016/j.energy.2014.05.035
    as

    Download full text from publisher

    File URL: http://www.sciencedirect.com/science/article/pii/S036054421400601X
    Download Restriction: Full text for ScienceDirect subscribers only

    File URL: https://libkey.io/10.1016/j.energy.2014.05.035?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    References listed on IDEAS

    as
    1. Sarin, Amit & Arora, Rajneesh & Singh, N.P. & Sarin, Rakesh & Malhotra, R.K., 2010. "Blends of biodiesels synthesized from non-edible and edible oils: Influence on the OS (oxidation stability)," Energy, Elsevier, vol. 35(8), pages 3449-3453.
    2. Asinari, Pietro & Chiavazzo, Eliodoro, 2014. "The notion of energy through multiple scales: From a molecular level to fluid flows and beyond," Energy, Elsevier, vol. 68(C), pages 870-876.
    3. Gui, M.M. & Lee, K.T. & Bhatia, S., 2008. "Feasibility of edible oil vs. non-edible oil vs. waste edible oil as biodiesel feedstock," Energy, Elsevier, vol. 33(11), pages 1646-1653.
    4. An, H. & Yang, W.M. & Maghbouli, A. & Chou, S.K. & Chua, K.J., 2013. "Detailed physical properties prediction of pure methyl esters for biodiesel combustion modeling," Applied Energy, Elsevier, vol. 102(C), pages 647-656.
    5. Zhong, Jie & Wang, Pan & Zhang, Yang & Yan, Youguo & Hu, Songqing & Zhang, Jun, 2013. "Adsorption mechanism of oil components on water-wet mineral surface: A molecular dynamics simulation study," Energy, Elsevier, vol. 59(C), pages 295-300.
    Full references (including those not matched with items on IDEAS)

    Citations

    Citations are extracted by the CitEc Project, subscribe to its RSS feed for this item.
    as


    Cited by:

    1. Perdomo-Hurtado, Luis & Rincón Tabares, Juan Sebastián & Correa, Danahe Marmolejo & Perdomo, Felipe A., 2017. "Castor oil preheater selection based on entropy generation and exergy effectiveness criteria," Energy, Elsevier, vol. 120(C), pages 805-815.
    2. Bukkarapu, Kiran Raj & Krishnasamy, Anand, 2022. "A critical review on available models to predict engine fuel properties of biodiesel," Renewable and Sustainable Energy Reviews, Elsevier, vol. 155(C).

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Azad, A.K. & Rasul, M.G. & Khan, M.M.K. & Sharma, Subhash C. & Hazrat, M.A., 2015. "Prospect of biofuels as an alternative transport fuel in Australia," Renewable and Sustainable Energy Reviews, Elsevier, vol. 43(C), pages 331-351.
    2. Sarin, Amit & Singh, N.P. & Sarin, Rakesh & Malhotra, R.K., 2010. "Natural and synthetic antioxidants: Influence on the oxidative stability of biodiesel synthesized from non-edible oil," Energy, Elsevier, vol. 35(12), pages 4645-4648.
    3. Qi, Yingxia & Meng, Xiangqi & Mu, Defu & Sun, Yangliu & Zhang, Hua, 2016. "Study on mechanism and factors affecting the gas leakage through clearance seal at nano-level by molecular dynamics method," Energy, Elsevier, vol. 102(C), pages 252-259.
    4. Leung, Dennis Y.C. & Wu, Xuan & Leung, M.K.H., 2010. "A review on biodiesel production using catalyzed transesterification," Applied Energy, Elsevier, vol. 87(4), pages 1083-1095, April.
    5. Devin Moeller & Heidi L. Sieverding & James J. Stone, 2017. "Comparative Farm-Gate Life Cycle Assessment of Oilseed Feedstocks in the Northern Great Plains," Biophysical Economics and Resource Quality, Springer, vol. 2(4), pages 1-16, December.
    6. Li, Zhuoxue & Yang, Depo & Huang, Miaoling & Hu, Xinjun & Shen, Jiangang & Zhao, Zhimin & Chen, Jianping, 2012. "Chrysomya megacephala (Fabricius) larvae: A new biodiesel resource," Applied Energy, Elsevier, vol. 94(C), pages 349-354.
    7. Yang, W.M. & An, H. & Li, J. & Duan, L., 2015. "Impact of methane addition on the performance of biodiesel fueled diesel engine," Applied Energy, Elsevier, vol. 160(C), pages 784-792.
    8. José Hidalgo-Crespo & César I. Alvarez-Mendoza & Manuel Soto & Jorge Luis Amaya-Rivas, 2022. "Towards a Circular Economy Development for Household Used Cooking Oil in Guayaquil: Quantification, Characterization, Modeling, and Geographical Mapping," Sustainability, MDPI, vol. 14(15), pages 1-19, August.
    9. M. Mofijur & F. Kusumo & I. M. Rizwanul Fattah & H. M. Mahmudul & M. G. Rasul & A. H. Shamsuddin & T. M. I. Mahlia, 2020. "Resource Recovery from Waste Coffee Grounds Using Ultrasonic-Assisted Technology for Bioenergy Production," Energies, MDPI, vol. 13(7), pages 1-15, April.
    10. Adhirath Mandal & HaengMuk Cho & Bhupendra Singh Chauhan, 2022. "Experimental Investigation of Multiple Fry Waste Soya Bean Oil in an Agricultural CI Engine," Energies, MDPI, vol. 15(9), pages 1-14, April.
    11. Xu, Yang-Jie & Li, Guo-Xiu & Sun, Zuo-Yu, 2016. "Development of biodiesel industry in China: Upon the terms of production and consumption," Renewable and Sustainable Energy Reviews, Elsevier, vol. 54(C), pages 318-330.
    12. Bharathiraja, B. & Chakravarthy, M. & Ranjith Kumar, R. & Yogendran, D. & Yuvaraj, D. & Jayamuthunagai, J. & Praveen Kumar, R. & Palani, S., 2015. "Aquatic biomass (algae) as a future feed stock for bio-refineries: A review on cultivation, processing and products," Renewable and Sustainable Energy Reviews, Elsevier, vol. 47(C), pages 634-653.
    13. Yaakob, Zahira & Mohammad, Masita & Alherbawi, Mohammad & Alam, Zahangir & Sopian, Kamaruzaman, 2013. "Overview of the production of biodiesel from Waste cooking oil," Renewable and Sustainable Energy Reviews, Elsevier, vol. 18(C), pages 184-193.
    14. Adhirath Mandal & Dowan Cha & HaengMuk Cho, 2023. "Impact of Waste Fry Biofuel on Diesel Engine Performance and Emissions," Energies, MDPI, vol. 16(9), pages 1-23, April.
    15. Charlotte Stead & Zia Wadud & Chris Nash & Hu Li, 2019. "Introduction of Biodiesel to Rail Transport: Lessons from the Road Sector," Sustainability, MDPI, vol. 11(3), pages 1-20, February.
    16. Silitonga, A.S. & Atabani, A.E. & Mahlia, T.M.I. & Masjuki, H.H. & Badruddin, Irfan Anjum & Mekhilef, S., 2011. "A review on prospect of Jatropha curcas for biodiesel in Indonesia," Renewable and Sustainable Energy Reviews, Elsevier, vol. 15(8), pages 3733-3756.
    17. Wang, Yi-Tong & Yang, Xing-Xia & Xu, Jie & Wang, Hong-Li & Wang, Zi-Bing & Zhang, Lei & Wang, Shao-Long & Liang, Jing-Long, 2019. "Biodiesel production from esterification of oleic acid by a sulfonated magnetic solid acid catalyst," Renewable Energy, Elsevier, vol. 139(C), pages 688-695.
    18. Manzano-Agugliaro, F. & Sanchez-Muros, M.J. & Barroso, F.G. & Martínez-Sánchez, A. & Rojo, S. & Pérez-Bañón, C., 2012. "Insects for biodiesel production," Renewable and Sustainable Energy Reviews, Elsevier, vol. 16(6), pages 3744-3753.
    19. Huiying Zhong & Weidong Zhang & Jing Fu & Jun Lu & Hongjun Yin, 2017. "The Performance of Polymer Flooding in Heterogeneous Type II Reservoirs—An Experimental and Field Investigation," Energies, MDPI, vol. 10(4), pages 1-19, April.
    20. Karabas, Hülya, 2013. "Biodiesel production from crude acorn (Quercus frainetto L.) kernel oil: An optimisation process using the Taguchi method," Renewable Energy, Elsevier, vol. 53(C), pages 384-388.

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:eee:energy:v:72:y:2014:i:c:p:274-290. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Catherine Liu (email available below). General contact details of provider: http://www.journals.elsevier.com/energy .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.