School of Chemistry (Scholarly Articles): Recent submissions
Now showing items 1-20 of 198
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Chemometric approaches to low-content quantification (LCQ) in solid-state mixtures using Raman mapping spectroscopy.
(Royal Society of Chemistry, 2017-10-30)The low-content quantification (LCQ) of active pharmaceutical ingredients or impurities in solid mixtures is important in pharmaceutical manufacturing and analysis. We previously demonstrated the feasibility of using Raman ... -
Ignition characteristics of 2-methyltetrahydrofuran: An experimental and kinetic study
(Elsevier, 2016-10-10)The present paper elucidates oxidation behavior of 2-methyltetrahydrofuran (2-MTHF), a novel second-generation biofuel. New experimental data sets for 2-MTHF including ignition delay time measurements in two different ... -
An RCM experimental and modeling study on CH4 and CH4/C2H6 oxidation at pressures up to 160 bar
(Elsevier, 2017-06-13)The oxidation of CH4 and CH4/C2H6 mixtures were studied at pressures relevant to knocking in large bore natural gas engines. The experiments were carried out in a rapid compression machine (RCM) at end of compression (EOC) ... -
Simplified approach to the prediction and analysis of temperature inhomogeneity in rapid compression machines
(American Chemical Society, 2015-11-03)Substantial progress has been made in understanding and reducing temperature inhomogeneity in rapid compression machines (RCMs) with the help of computational modeling. To date, however, it has not been possible to investigate ... -
Assessing the predictions of a NOx kinetic mechanism on recent hydrogen and syngas experimental data
(Elsevier, 2017-05-02)A detailed chemical kinetic mechanism has been developed to describe the pyrolysis and oxidation of the hydrogen/NOx and syngas/NOx systems. The thermodynamic data of nitrogenous compounds have been updated based on the ... -
An experimental and modelling study of n-pentane oxidation in two jet-stirred reactors: The importance of pressure-dependent kinetics and new reaction pathways
(Elsevier, 2016-06-16)Two jet-stirred reactors (JSRs) coupled to gas chromatographic and spectroscopic techniques have been utilised to detect chemical species evolved during n -pentane oxidation at 1 and 10 atm, in the temperature range 500-1100 ... -
A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics
(Elsevier, 2017-02-05)Iso-Octane (2,2,4-trimethylpentane) is a primary reference fuel and an important component of gasoline fuels. Moreover, it is a key component used in surrogates to study the ignition and burning characteristics of gasoline ... -
Cyclopentane combustion. Part II. Ignition delay measurements and mechanism validation
(Elsevier, 2017-06-12)This study reports cyclopentane ignition delay measurements over a wide range of conditions. The measurements were obtained using two shock tubes and a rapid compression machine, and were used to test a detailed low- and ... -
Probing the antagonistic effect of toluene as a component in surrogate fuel models at low temperatures and high pressures. A case study of toluene/dimethyl ether mixtures
(Elsevier, 2016-07-12)There is a dearth of experimental data which examine the fundamental low-temperature ignition (T < 900 K) behavior of toluene resulting in a lack of data for the construction, validation, and interpretation of chemical ... -
Chemical kinetics of hydrogen atom abstraction from allylic sites by 3O2; Implications for combustion modelling and simulation
(American Chemical Society, 2017-02-14)ABSTRACT: Hydrogen atom abstraction from allylic C−H bonds by molecular oxygen plays a very important role in determining the reactivity of fuel molecules having allylic hydrogen atoms. Rate constants for hydrogen atom ... -
Toward the development of a fundamentally based chemical model for cyclopentanone: high-pressure-limit rate constants for H atom abstraction and fuel radical decomposition
(American Chemical Society, 2016-08-25)Theoretical aspects of the development of a chemical kinetic model for the pyrolysis and combustion of a cyclic ketone, cyclopentanone, are considered. Calculated thermodynamic and kinetic data are presented for the first ... -
Modeling nitrogen species as pollutants: thermochemical influences
(American Chemical Society, 2016-08-22)To simulate emissions of nitrogen-containing compounds in practical combustion environments, it is necessary to have accurate values for their thermochemical parameters, as well as accurate kinetic values to describe the ... -
Detailed emissions prediction for a turbulent swirling nonpremixed flame
(American Chemical Society, 2013-12-28)This paper describes the validation of a previously described CFD-CRN method (computational fluid dynamics-chemical reactor network) for emissions predictions for the laboratory benchmark TECFLAM S09c flame. It details CFD ... -
An extensive experimental and modeling study of 1-butene oxidation
(Elsevier, 2017-04-13)In this study, a series of ignition delay time (IDT) experiments of 1-butene were performed in a high-pressure shock tube (HPST) and in a rapid compression machine (RCM) under conditions of relevance to practical combustors. ... -
The oxidation of 2-butene: A high pressure ignition delay, kinetic modeling study and reactivity comparison with isobutene and 1-butene
(Elsevier, 2016-06-16)Butenes are intermediates ubiquitously formed by decomposition and oxidation of larger hydrocarbons (e.g. alkanes) or alcohols present in conventional or reformulated fuels. In this study, a series of novel igni-tion delay ... -
A theoretical study of cyclic ether formation reactions
(Elsevier, 2016-06-09)Cyclisation reactions of hydroperoxyl-alkyl radicals forming cyclic ethers and hydroxyl radicals play an important role in low temperature oxidation chemistry. These reactions contribute to the competition be-tween radical ... -
Discovery of anti-cancer activity for benzo[1,2,4]triazin-7-ones: Very strong correlation to pleurotin and thioredoxin reductase inhibition
(Elsevier, 2016-05-30)The thioredoxin (Trx)-thioredoxin reductase (TrxR) system plays a key role in maintaining the cellular redox balance with Trx being over-expressed in a number of cancers. Inhibition of TrxR is an important strategy for ... -
Solid-state transformations of sulfathiazole polymorphs: The effects of milling and humidity
(American Chemical Society, 2013-07-11)The effect of milling on the transitions of sulfathiazole polymorphs in the absence and presence of solvent and excipients was monitored by X-ray powder diffraction (XRPD), attenuated total reflectance infrared (ATR-IR), ... -
Formation, physical stability, and quantification of process-induced disorder in cryomilled samples of a model polymorphic drug
(Elsevier, 2012-10-09)The formation and physical stability of amorphous sulfathiazole obtained from polymorphic forms I and III by cryomilling was investigated by X-ray powder diffraction (XRPD) and near-infrared (NIR) spectroscopy. Principal ... -
Effects of ball-milling and cryomilling on sulfamerazine polymorphs: A quantitative study
(Elsevier, 2014-04-11)The effects of ball-milling and cryomilling on sulfamerazine forms I and II (SMZ FI, FII) were investigated using X-ray powder diffraction, infrared and near-infrared (NIR) spectroscopy. Cryomilling resulted in a complete ...