Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost

PC St. John, Y Guan, Y Kim, S Kim, RS Paton - Nature communications, 2020 - nature.com
Bond dissociation enthalpies (BDEs) of organic molecules play a fundamental role in
determining chemical reactivity and selectivity. However, BDE computations at sufficiently …

Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules

PC St. John, Y Guan, Y Kim, BD Etz, S Kim, RS Paton - Scientific Data, 2020 - nature.com
The stabilities of radicals play a central role in determining the thermodynamics and kinetics
of many reactions in organic chemistry. In this data descriptor, we provide consistent and …

Impact of ethanol blending into gasoline on aromatic compound evaporation and particle emissions from a gasoline direct injection engine

MA Ratcliff, B Windom, GM Fioroni, PS John, S Burke… - Applied Energy, 2019 - Elsevier
This study examined the interactions of ethanol with aromatic compounds on aromatic
species evolution during gasoline evaporation and the consequent impacts on particle …

A perspective on biomass-derived biofuels: From catalyst design principles to fuel properties

Y Kim, AE Thomas, DJ Robichaud, K Iisa… - Journal of Hazardous …, 2020 - Elsevier
The hazards to health and the environment associated with the transportation sector include
smog, particulate matter, and greenhouse gas emissions. Conversion of lignocellulosic …

Experimental and kinetic modeling study on high-temperature autoignition of cyclohexene

J Liang, F Li, S Cao, X Li, R He, MX Jia, QD Wang - ACS omega, 2022 - ACS Publications
Cyclohexene is an important intermediate during the oxidation of cycloalkanes, which
comprise a significant portion of real fuels. Thus, experimental data sets and kinetic models …

Advances in predictive chemistry enable a multi-scale rational design approach for biofuels with advantaged properties

KS Lockwood, SF Ahmed, NA Huq… - Sustainable Energy & …, 2022 - pubs.rsc.org
Recent advances in computational resources and algorithm development have spurred
progress toward rational chemical design. However, progress towards automated rational …

Investigation of structural effects of aromatic compounds on sooting tendency with mechanistic insight into ethylphenol isomers

Y Kim, BD Etz, GM Fioroni, CK Hays, PCS John… - Proceedings of the …, 2021 - Elsevier
Small aromatic molecules with oxygen-containing functional groups are a promising class of
fuel additives, as they can be readily sourced from depolymerized lignin. These oxygenated …

Elucidating the chemical pathways responsible for the sooting tendency of 1 and 2-phenylethanol

BD Etz, GM Fioroni, RA Messerly, MJ Rahimi… - Proceedings of the …, 2021 - Elsevier
Abstract Yield Sooting Index (YSI) measurements have shown that oxygenated aromatic
compounds (OACs) tend to have lower YSI than aromatic hydrocarbon (AHC) compounds …

Experimental study on sooting characteristics of a direct coal liquefaction derived jet fuel and its blend with RP-3 jet fuel

J Liang, X Li, F Li, BY Wang, P Zeng, ZY Yang, ZX Xia… - Fuel, 2022 - Elsevier
Alternative jet fuel from direct coal liquefaction (DCL) process is of critical importance to
meet the energy goals of both military and civil aviation. Soot emission is a critical issue for …

Reactive molecular dynamics simulations and quantum chemistry calculations to investigate soot-relevant reaction pathways for hexylamine isomers

H Kwon, BD Etz, MJ Montgomery… - The Journal of …, 2020 - ACS Publications
Sooting tendencies of a series of nitrogen-containing hydrocarbons (NHCs) have been
recently characterized experimentally using the yield sooting index (YSI) methodology. This …