Alcohol combustion chemistry
SM Sarathy, P Oßwald, N Hansen… - Progress in energy and …, 2014 - Elsevier
Alternative transportation fuels, preferably from renewable sources, include alcohols with up
to five or even more carbon atoms. They are considered promising because they can be …
to five or even more carbon atoms. They are considered promising because they can be …
Theoretical chemical kinetics in tropospheric chemistry: methodologies and applications
L Vereecken, DR Glowacki, MJ Pilling - Chemical reviews, 2015 - ACS Publications
Chemical kinetics is central in much of tropospheric chemistry and in modeling tropospheric
chemical processes. Chemical reaction rate coefficients and product yields have traditionally …
chemical processes. Chemical reaction rate coefficients and product yields have traditionally …
Automated discovery of reaction pathways, rate constants, and transition states using reactive molecular dynamics simulations
M Döntgen, MD Przybylski-Freund… - Journal of chemical …, 2015 - ACS Publications
We provide a methodology for deducing quantitative reaction models from reactive
molecular dynamics simulations by identifying, quantifying, and evaluating elementary …
molecular dynamics simulations by identifying, quantifying, and evaluating elementary …
Relative reactivity of oxygenated fuels: alcohols, aldehydes, ketones, and methyl esters
This work aims at comparing and highlighting the main reaction pathways characterizing the
combustion behavior of oxygenated fuels. Ethanol and heavier alcohols are already viable …
combustion behavior of oxygenated fuels. Ethanol and heavier alcohols are already viable …
Perspective on mechanism development and structure‐activity relationships for gas‐phase atmospheric chemistry
L Vereecken, B Aumont, I Barnes… - … journal of chemical …, 2018 - Wiley Online Library
This perspective gives our views on general aspects and future directions of gas‐phase
atmospheric chemical kinetic mechanism development, emphasizing on the work needed …
atmospheric chemical kinetic mechanism development, emphasizing on the work needed …
Oxygenated PAH formation chemistry investigation in anisole jet stirred reactor oxidation by a thermodynamic approach
Oxygenated poly aromatic hydrocarbons (OPAH) are widely produced in biomass
combustion. Recent studies suggest significantly higher toxicity for OPAH in comparison to …
combustion. Recent studies suggest significantly higher toxicity for OPAH in comparison to …
Challenges and opportunities for molecule-based management of chemical processes
R Van de Vijver, BR Devocht, KM Van Geem… - Current Opinion in …, 2016 - Elsevier
Highlights•Automatic kinetic model generation.•The need of accurate kinetic data.•On-the-fly
property calculations.•Integrated software tool for in silico process design within reach.•Big …
property calculations.•Integrated software tool for in silico process design within reach.•Big …
Theoretical and experimental study of 3-pentanol autoignition: Ab initio calculation, shock tube experiments, and kinetic modeling
3-Pentanol is a potential alternative fuel or a green fuel additive for modern engines. The H-
abstraction reactions from 3-pentanol by H, CH3, HO2, and OH radicals are significant in the …
abstraction reactions from 3-pentanol by H, CH3, HO2, and OH radicals are significant in the …
The influence of thermochemistry on the reactivity of propane, the pentane isomers and n-heptane in the low temperature regime
The influence of thermochemistry on the reactivity of fuels at low temperatures (600–1000 K)
is studied here. Specifically, the effect of different sets of thermochemistry on chemical model …
is studied here. Specifically, the effect of different sets of thermochemistry on chemical model …
Car–Parrinello molecular dynamics+ metadynamics study of high-temperature methanol oxidation reactions using generic collective variables
S Zheng, J Pfaendtner - The Journal of Physical Chemistry C, 2014 - ACS Publications
We used Car–Parrinello molecular dynamics (CPMD) and metadynamics in conjunction with
the recently introduced social permutation invariant collective coordinates to study the …
the recently introduced social permutation invariant collective coordinates to study the …