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Computational design of biofuels from terpenes and terpenoids

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Abstract

Finding renewable energy sources as alternatives to petroleum-based fuels is a current global challenge. One approach to address the energy shortage problem is through biofuels. A promising family of biofuels that has many of the needed fuel characteristics is terpenes. Herein we present a combined theoretical and statistical model for calculating inherent thermodynamic properties of several promising terpenes, which show high compatibility with many criteria of petroleum-based fuels. We use density functional theory and ab initio quantum chemistry methods to compute the enthalpy of combustion, enthalpy of vaporization, enthalpy of formation, cetane number, boiling point and vapor pressure for a range of terpenes with good accuracy. The current in silico study presents a promising strategy for finding suitable petroleum substitutes, while avoiding costly experimental trial and error approaches.

Graphical abstract: Computational design of biofuels from terpenes and terpenoids

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Publication details

The article was received on 29 Jul 2018, accepted on 19 Nov 2018 and first published on 13 Dec 2018


Article type: Paper
DOI: 10.1039/C8SE00390D
Citation: Sustainable Energy Fuels, 2019, Advance Article
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    Computational design of biofuels from terpenes and terpenoids

    E. Pahima, S. Hoz, M. Ben-Tzion and D. T. Major, Sustainable Energy Fuels, 2019, Advance Article , DOI: 10.1039/C8SE00390D

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