Search
Results: 30
OntoKin
Feroz Farazi, Jethro Akroyd, Sebastian Mosbach, Philipp Buerger, Daniel Nurkowski, Maurin Salamanca, Markus Kraft
Dec 20, 2019
An ontology for capturing both data and the semantics of chemical kinetic reaction mechanisms has been developed. Such mechanisms can be applied to simulate and understand the behavior of chemical processes, for example, the...
Reactivity of Polycyclic Aromatic Hydrocarbon Soot Precursors
The thermodynamics and kinetics of cross-linking reactions between PAHs of various reactive edge types that are observed in soot precursors are explored using density functional theory. The forward rate constants confirm that...
Question Answering System for Chemistry.
This paper describes the implementation and evaluation of a proof-of-concept Question Answering (QA) system for accessing chemical data from knowledge graphs (KGs) which offer data from chemical kinetics to the chemical and...
Optical band gap of cross-linked, curved, and radical polyaromatic hydrocarbons.
Angiras Menon, Jochen AH Dreyer, Jacob W Martin, Jethro Akroyd, John Robertson, Markus Kraft
Sep 09, 2019
In this work, the optical band gaps of polycyclic aromatic hydrocarbons (PAHs) crosslinked via an aliphatic bond, curved via pentagon integration and with radical character were computed using density functional theory. A...
Polymorphism of nanocrystalline TiO2 prepared in a stagnation flame
Manoel Y Manuputty, Jochen AH Dreyer, Yuan Sheng, Eric J Bringley, Maria L Botero, Jethro Akroyd, Markus Kraft
Jan 29, 2019
A metastable "high-pressure" phase known as α-PbO2-type TiO2 or TiO2-II is prepared via a single-step synthesis using a laminar premixed stagnation flame. Three other TiO2 polymorphs, namely anatase, rutile and TiO2-B phases...
Improved methodology for performing the inverse Abel transform of flame images for color ratio pyrometry.
Jochen AH Dreyer, Radomir I Slavchov, Eric J Rees, Jethro Akroyd, Maurin Salamanca, Sebastian Mosbach, Markus Kraft
Apr 05, 2019
A new method is presented for performing the Abel inversion by fitting the line-of-sight projection of a predefined intensity distribution (FLiPPID) to the recorded 2D projections. The aim is to develop a methodology that is...
Multiscale Cross-Domain Thermochemical Knowledge-Graph.
Sebastian Mosbach, Angiras Menon, Feroz Farazi, Nenad Krdzavac, Xiaochi Zhou, Jethro Akroyd, Markus Kraft
Jun 02, 2021
In this paper, we develop a set of software agents which improve a knowledge-graph containing thermodynamic data of chemical species by means of quantum chemical calculations and error-canceling balanced reactions. The...
Investigation of the impact of the configuration of exhaust after-treatment system for diesel engines
Chung Ting Lao, Jethro Akroyd, Nickolas Eaves, Alastair Smith, Neal Morgan, Daniel Nurkowski, Amit Bhave, Markus Kraft
Apr 09, 2020
Exhaust After-Treatment (EAT) systems are necessary for automotive powertrains to meet stringent emission standards. Computational modelling has been applied to aid designing EAT systems. Models with global kinetic mechanisms...
π-Diradical Aromatic Soot Precursors in Flames.
Jacob W Martin, Laura Pascazio, Angiras Menon, Jethro Akroyd, Katharina Kaiser, Fabian Schulz, Mario Commodo, Andrea D'Anna, Leo Gross, Markus Kraft
Sep 02, 2021
Soot emitted from incomplete combustion of hydrocarbon fuels contributes to global warming and causes human disease. The mechanism by which soot nanoparticles form within hydrocarbon flames is still an unsolved problem in...
Published by: Journal of the American Chemical Society
A Survey on the Acceptability of Equivalence-Based Translation Into Yorùbá Language in the Domain of Information and Communication Technology
Jethro Adejumo
Jan 01, 2019
This article contains a descriptive survey on the acceptability of equivalence-based translation of the menu of TECNO Android phones into the Yorùbá language, one of the three major languages in Nigeria. Words translated into...
Published by: IGI Global Scientific Publishing
Theoretical Study of the Ti-Cl Bond Cleavage Reaction in TiCl4
In this work the kinetics of the TiCl4 <=> TiCl3 + Cl reaction is studied theoretically. A variable-reaction coordinate transition-state theory (VRC-TST) is used to calculate the high-pressure limit rate coefficients. The...
|
|< |
< |
1 |