Property predictions demonstrate that structural diversity can improve the performance of polyoxymethylene ethers as potential bio-based diesel fuels

Bartholet, Danielle; Arellano-Treviño, Martha A.; Chan, Fan Liang; Lucas, Stephen P.; Zhu, Junqing; John, Peter C. St.; Alleman, Teresa L.; McEnally, Charles S.; Pfefferle, Lisa D.; Ruddy, Daniel A.; Windom, Bret; Foust, Thomas D.; Reardon, Kenneth F.

doi:10.1016/j.fuel.2021.120509

Cited by 29 publications

(18 citation statements)

References 48 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Furthermore, Bartholet et al demonstrated that different molecular structures of OME and derivatives affect the nanoparticle behavior during combustion in a laminar burner. 86 This must be investigated in the inner-engine combustion environment.…”

Section: Discussionmentioning

confidence: 99%

Particle emissions of a heavy-duty engine fueled with polyoxymethylene dimethyl ethers (OME)

Gelner

Rothe²,

Kykal³

et al. 2022

Environ. Sci.: Atmos.

View full text Add to dashboard Cite

show abstract

Section: Discussionmentioning

confidence: 99%

Particle emissions of a heavy-duty engine fueled with polyoxymethylene dimethyl ethers (OME)

Gelner

Rothe²,

Kykal³

et al. 2022

Environ. Sci.: Atmos.

View full text Add to dashboard Cite

show abstract

“…Current models for the prediction of physical properties and especially fuel properties are very sophisticated, relying on large databases and complex calculation methods. 36,37,[39][40][41][42][43][44][45][46][47] A common type of predictive model described in literature is the group contribution method. It describes the investigated compound as a set of molecular groups.…”

Section: Prediction Of Physico-chemical and Fuel Propertiesmentioning

confidence: 99%

“…35 Furthermore, systematic investigations on physico-chemical properties, including various OMDAE compounds, have been published recently. 36,37 Within this work, symmetric as well as asymmetric OMDAEs have been investigated with a strong focus on physico-chemical and fuel properties. Regarding the symmetric compounds, diethoxymethane (DEM), dipropoxymethane (DPM), dibutoxymethane (DBM) and di(2-ethylhexyloxy)methane (D(2-EH)M) have been purchased and extensively characterized.…”

Section: Introductionmentioning

confidence: 99%

Synthesis of tailored oxymethylene ether (OME) fuels via transacetalization reactions

Drexler

Haltenort

Zevaco

et al. 2021

Sustainable Energy Fuels

View full text Add to dashboard Cite

show abstract

“…To do this, first, YSI and CN of 50 ethers, at least one of whose CN or YSI values have been studied experimentally, were curated in Section S7 of SI. The missing CN or YSI of some species were predicted using an in-house machine-learning (ML) prediction model for YSI [41] and CN [42]. Next, we devised the models accounting for the quantitative relationship between the molecular structure and YSI/CN values.…”

Section: Guide For the Future Design Of Diesel Fuels With Improved Sooting Tendency And Cetane Numbermentioning

confidence: 99%

Bioderived ether design for low emission and high reactivity transport fuels

Cho

Kim

Etz

et al. 2021

Preprint

Self Cite

View full text Add to dashboard Cite

Bioderived ethers have recently drawn attention as a response to increasing demands on clean alternative fuels. A theory-experiment combined approach was introduced for the five ether molecules representing linear, branched, and cyclic ethers to derive rational design principles for low-emission and high-reactivity ethers. Flow reactor experiments and quantum-mechanical calculations were performed at high (750–1100K) and low temperature (400–700K) regimes to investigate the structural effects on their sooting tendency and reactivity, respectively. At a high-temperature regime, ethers’ high sooting tendency is related to increased C3 and C4 hydrocarbon formation compared to C1 and C2 products from oxidation reactions. On the other hand, the reactivity at the low-temperature regime is determined by the activation energies of reaction steps until ketohydroperoxide formation. These studies found that ethers’ sooting tendency and reactivity are relevant to two structural factors: the carbon type (primary to quaternary) and the relative position of ether oxygen atoms to carbon atoms. These factors were utilized to build a multivariate model to predict the cetane number (CN) and yield sooting index (YSI) of 50 different ethers. The model suggests building blocks with specific carbon types that maximize CN and minimize YSI, leading to the design principles of ethers toward low emissions and high reactivity fuels for transport applications. Ethers with a high CN and low YSI were then proposed using the developed model, and through experimental measurements, it was proved that they are promising biodiesel candidates.

show abstract

Property predictions demonstrate that structural diversity can improve the performance of polyoxymethylene ethers as potential bio-based diesel fuels

Cited by 29 publications

References 48 publications

Particle emissions of a heavy-duty engine fueled with polyoxymethylene dimethyl ethers (OME)

Particle emissions of a heavy-duty engine fueled with polyoxymethylene dimethyl ethers (OME)

Synthesis of tailored oxymethylene ether (OME) fuels via transacetalization reactions

Bioderived ether design for low emission and high reactivity transport fuels

Contact Info

Product

Resources

About