Issue 2, 2019

Computational design of biofuels from terpenes and terpenoids

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

Supplementary files

Article information

Article type
Paper
Submitted
29 юли 2018
Accepted
19 ное 2018
First published
13 дек 2018

Sustainable Energy Fuels, 2019,3, 457-466

Computational design of biofuels from terpenes and terpenoids

E. Pahima, S. Hoz, M. Ben-Tzion and D. T. Major, Sustainable Energy Fuels, 2019, 3, 457 DOI: 10.1039/C8SE00390D

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