Property Predictions Demonstrate That Structural Diversity Can Improve the Performance of Polyoxymethylene Ethers as Potential Bio-Based Diesel Fuels

Daniel Ruddy, Danielle Bartholet, Martha Arellano-Treviño, Fan Chan, Stephen Lucas, Junqing Zhu, Peter St. John, Teresa Alleman, Charles McEnally, Lisa Pfefferle, Bret Windom, Thomas Foust, Kenneth Reardon

Research output: Contribution to journalArticlepeer-review

21 Scopus Citations

Abstract

High emissions of particulate matter from diesel engines presents a serious risk to human health and the environment. The addition of oxygenated molecules to diesel fuels has been shown to reduce soot formation during combustion. Polyoxymethylene ethers (POMEs) are a novel class of oxygenated molecules that can be produced from biomass and that have the potential to be used as soot-reducing diesel fuel blendstocks. However, only a few variations of these molecules have been studied thus far, and those that have been characterized present significant disadvantages that could compromise current liquid fuel systems and diesel engines. Using a variety of structure–activity models, we evaluated 67 POMEs to predict the effects of structural variations on important fuel properties. Prediction accuracy was assessed by comparing predictions with measurements for a subset of structures. Nine POME molecules were identified as having potential to reduce soot formation by over 75% compared to conventional diesel fuels while being compatible with current liquid fuel infrastructure, maintaining optimal engine performance, and presenting a minimal risk to the environment. None of these nine POMEs has been previously identified as a potential diesel blendstock. This is the first evaluation of POMEs as a class of molecules and the results guide research on the synthesis, properties, and engine performance of POMEs.

Original languageAmerican English
Article number120509
Number of pages11
JournalFuel
Volume295
DOIs
StatePublished - 2021

Bibliographical note

Publisher Copyright:
© 2021 The Author(s)

NREL Publication Number

  • NREL/JA-5100-79008

Keywords

  • Biofuel
  • Diesel blendstock
  • Fuel property predictions
  • Oxygenate
  • Polyoxymethylene ether
  • Soot formation

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