Related papers: Structural Analysis of Combustion Mechanisms
This paper presents the results of a theoretical and experimental study of plasma-assisted reforming of ethanol into molecular hydrogen in a new modification of the "tornado" type electrical discharge. Numerical modeling clarifies the…
Ignition delay times of cyclopentene-oxygen-argon mixtures were measured behind reflected shock waves. Mixtures contained 0.5 or 1 % of hydrocarbons for equivalence ratios ranging from 0.5 to 1.5. Reflected shock waves conditions were:…
A variety of natural phenomena comprises a huge number of competing reactions and short-lived intermediates. Any study of such processes requires the discovery and accurate modeling of their underlying reaction network. However, this task…
Three dimensional models that account for chemistry are useful tools to predict the chemical composition of (exo)planet and brown dwarf atmospheres and interpret observations of future telescopes. Recent Juno observations of the NH3…
The evaluation of collective modes is fundamental in the analysis of molecular dynamics simulations. Several methods are available to extract that information, i.e normal mode analysis, principal component and spectral analysis of…
For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These…
Catalytic engines can use hydrogen peroxide as a chemical fuel in order to drive motion at the microscale. The chemo-mechanical actuation is a complex mechanism based on the interrelation between catalytic reactions and…
Reaction systems are discrete dynamical systems inspired by bio-chemical processes, whose dynamical behaviour is expressed by set-theoretic operations on finite sets. Reaction systems thus provide a description of bio-chemical phenomena…
This paper describes an experimental and modeling study of the oxidation of the three isomers of xylene (ortho-, meta- and para-xylenes). For each compound, ignition delay times of hydrocarbon-oxygen-argon mixtures with fuel equivalence…
This paper presents a new chemical kinetic model developed for the simulation of auto-ignition and combustion of engine surrogate fuel mixtures sensitized by the presence of NOx. The chemical mechanism is based on the PRF auto-ignition…
We developed an automated approach to construct the complex reaction network and explore the reaction mechanism for several reactant molecules. The nanoreactor type molecular dynamics was employed to generate possible chemical reactions, in…
Chemical kinetic mechanisms can be represented by sets of elementary reactions that are easily translated into mathematical terms using physicochemical relationships. The schematic representation of reactions captures the interactions…
Hydrogenation reactions of CO in inter- and circumstellar ices are regarded as an important starting point in the formation of more complex species. Previous laboratory measurements by two groups on the hydrogenation of CO ices resulted in…
Quantitative and mechanistically-detailed kinetics of the reaction of hydroxyl radical (OH) with carbon monoxide (CO) have been a longstanding goal of contemporary chemical kinetics. This fundamental prototype reaction plays an important…
We offer an insight into our mathematical endeavors, which aim to advance the foundational understanding of energy systems in a broad context, encompassing facets such as charge transport, energy storage, markets, and collective behavior.…
Electrification of sectors such as land transport and building heating is a cost-effective pathway to deep decarbonization. However, some sectors still require energy-dense fuels -- including aviation, shipping and backup power -- or…
CO2 has attracted considerable attention in the recent years due to its role in the greenhouse effect and environmental management. While its reaction with water has been studied extensively, the same cannot be said for reactivity in…
Methanol (CH$_{3}$OH) is a key complex organic molecule (COM) in the interstellar medium, widely used as a tracer of dense gas and hot molecular cores (HMCs). Using high-resolution ALMA observations from the ATOMS survey, we investigate the…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
We present a proof of concept that machine learning techniques can be used to predict the properties of CNOHF energetic molecules from their molecular structures. We focus on a small but diverse dataset consisting of 109 molecular…