Browsing School of Chemistry (Scholarly Articles) by Author "http://dx.doi.org/10.13039/501100001602"
Now showing items 1-20 of 86
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An ab initio/transition state theory study of the reactions of Ċ5H9 species of relevance to 1,3-Pentadiene, Part II: Pressure dependent rate constants and implications for combustion modeling
Sun, Yanjin; Zhou, Chong-Wen; Somers, Kieran P.; Curran, Henry J. (American Chemical Society, 2020-05-12)The temperature- and pressure-dependence of rate constants for several radicals and unsaturated hydrocarbons reactions (1,3-C5H8/1,4-C5H8/cyC(5)H(8) + (H)over dot, C2H4 + (C)over dot(3)H5-a, C3H6 + (C)over dot(2)H(3)) are ... -
Analyzing protein conjugation reactions for antibody-drug conjugate synthesis using polarized excitation emission matrix spectroscopy
de Faria e Silva, Ana L.; Ryder, Alan G. (Wiley, 2022-09-07)Antibody-drug conjugates (ADCs) are promising anticancer therapeutics, which offer important advantages compared to more classical therapies. There are a variety of ADC critical quality attributes (CQAs) such as the protein ... -
Anomer preferences for glucuronic and galacturonic acid and derivatives and influence of electron-withdrawing substituents
Kerins, Louise; Byrne, Sylvester; Gabba, Adele; Murphy, Paul V. (American Chemical Society, 2018-07-04)Equilibrium anomeric ratios are reported for pyranoses (hemiacetals) of glucuronic and galacturonic acid and their derivatives. These are compared to related gluco- and galactopyranoses and to deoxyfluorogluco- and ... -
Application of ball milling for highly selective mechanochemical polymorph transformations
Kamali, Naghmeh; Gniado, Katarzyna; McArdle, Patrick; Erxleben, Andrea (American Chemical Society, 2018-06-07)Milling is an important secondary processing technique in the manufacture of pharmaceuticals, primarily used as a particle size reduction process. p-Aminobenzoic acid (PABA), m-aminobenzoic acid (MABA), o-aminobenzoic acid ... -
Applications of raman spectroscopy in biopharmaceutical manufacturing: A short review
Buckley, Kevin; Ryder, Alan G. (Sage Publications, 2017-05-23)The production of active pharmaceutical ingredients (APIs) is currently undergoing its biggest transformation in a century. The changes are based on the rapid and dramatic introduction of protein- and macromolecule-based ... -
Building blocks from monosaccharides for synthesis of scaffolds, including macrocycles. Application of allylic azide rearrangement, azide-alkyne cycloaddition and ring closing metathesis
Fox, Karen A.; Chadda, Rekha; Cardona, Francisco; Barron, Stephen; McArdle, Patrick; Murphy, Paul V. (Elsevier, 2020-09-18)Synthesis of compounds with characteristics of natural products are required to increase the diversity and biological relevance of compounds for screening. These include new frameworks/scaffolds, with multiple stereogenic ... -
Calixarene-mediated assembly of a small antifungal protein
Alex, Jimi M.; Rennie, Martin L.; Engilberge, Sylvain; Lehoczki, Gábor; Dorottya, Hajdu; Fizil, Ádám; Batta, Gyula; Crowley, Peter B. (International Union of Crystallography, 2019-02-05)Synthetic macrocycles such as calixarenes and cucurbiturils are increasingly applied as mediators of protein assembly and crystallization. The macrocycle can facilitate assembly by providing a surface on which two or more ... -
Cell culture media analysis using rapid spectroscopic methods
Ryder, Alan G. (Elsevier, 2018-09-24)Cell culture media (CCM) used in industrial biotechnology are complex mixtures of molecules and elements that are inherently difficult to analyze comprehensively. CCM quality analysis is of utmost importance for efficient ... -
Characterization of Lysozyme PEGylation products using polarized Excitation Emission Matrix (pEEM) spectroscopy
de Faria E Silva, Ana Luiza; Elcoroaristizabal, Saioa; Ryder, Alan G. (Wiley, 2020-07-07)The growing use of therapeutic proteins requires accurate measurement techniques for measuring biophysical and structural changes during manufacturing. This is particularly true for PEGylation of proteins, because ... -
A chemical kinetic perspective on the low-temperature oxidation of propane/propene mixtures through experiments and kinetic analyses
Ramalingam, Ajoy; Panigrahy, Snehasish; Fenard, Yann; Curran, Henry J.; Heufer, Karl Alexander (Elsevier, 2020-10-21)Our understanding of fuel oxidation has improved with rigorous experimental and theoretical investigations being performed in recent years. As investigation methods evolve, our understanding of fundamental fuel chemistry ... -
Cocrystal forms of the BCS class IV drug sulfamethoxazole
Alsubaie, Moneerh; Aljohani, Marwah; Erxleben, Andrea; McArdle, Patrick (American Chemical Society, 2018-05-23)Sulfamethoxazole, smz, is an antibiotic that is classified as a Biopharmaceutics Classification System (BCS) class IV, low solubility and low permeability drug. Cocrystal formation has been examined in an attempt to improve ... -
The combustion kinetics of the lignocellulosic biofuel, ethyl levulinate
Ghosh, Manik Kumer; Howard, Mícheál Séamus; Zhang, Yingjia; Djebbi, Khalil; Capriolo, Gianluca; Farooq, Aamir; Curran, Henry J.; Dooley, Stephen (Elsevier, 2018-04-04)Ethyl levulinate (Ethyl 4-oxopentanoate) is a liquid molecule at ambient temperature, comprising of ketone and ethyl ester functionalities and is one of the prominent liquid fuel candidates that may be easily obtained from ... -
Combustion of n-C3–C6 linear alcohols: An experimental and kinetic modeling study. Part I: Reaction classes, rate rules, model lumping, and validation
Pelucchi, M.; Namysl, S.; Ranzi, E.; Rodriguez, A.; Rizzo, C.; Somers, K. P.; Zhang, Y.; Herbinet, O.; Curran, Henry J.; Battin-Leclerc, F.; Faravelli, T. (American Chemical Society, 2020-10-27)This work (and the companion paper, Part II) presents new experimental data for the combustion of n-C3–C6 alcohols (n-propanol, n-butanol, n-pentanol, n-hexanol) and a lumped kinetic model to describe their pyrolysis and ... -
Combustion of n-C3–C6 linear alcohols: An experimental and kinetic modeling study. Part II: Speciation measurements in a jet-stirred reactor, ignition delay time measurements in a rapid compression machine, model validation, and kinetic analysis
Pelucchi, M.; Namysl, S.; Ranzi, E.; Rodriguez, A.; Rizzo, C.; Somers, K. P.; Zhang, Y.; Herbinet, O.; Curran, Henry J.; Battin-Leclerc, F.; Faravelli, T. (American Chemical Society, 2020-10-27)This work presents new experimental data for n-C3–C6 alcohol, combustion (n-propanol, n-butanol, n-pentanol, n-hexanol). Speciation measurements have been carried out in a jet-stirred reactor (p = 107 kPa, T = 550–1100 K, ... -
Comparative chemical kinetic analysis and skeletal mechanism generation for syngas combustion with NOx chemistry
Wang, Quan-De; Sun, Yanjin; Curran, Henry J. (American Chemical Society, 2019-12-09)Emission of nitrogen oxides (NOx) are one of the major environmental concerns arising from the combustion of syngas. Strategies to reduce emission and improve the efficiency of syngas combustion can be developed using ... -
A comparative reactivity study of 1-alkene fuels from ethylene to 1-heptene
Dong, Shijun; Zhang, Kuiwen; Senecal, Peter K.; Kukkadapu, Goutham; Wagnon, Scott W.; Barrett, Stephen; Lokachari, Nitin; Panigaphy, Snehasish; Pitz, William J.; Curran, Henry J. (Elsevier, 2020-09-23)A comparative reactivity study of 1-alkene fuels from ethylene to 1-heptene has been performed using ignition delay time (IDT) measurements from both a high-pressure shock tube and a rapid compression machine, at an ... -
Comparison of performance of an earthen plate and nafion as membrane separators in dual chamber microbial fuel cells
Jana, Partha Sarathi; Ghangrekar, Makarand Madhao; Leech, Dónal (Universitatea Tehnica "Gheorghe Asachi" Iasi. Editura Politehnium, Romania, 2018-02)The performance of microbial fuel cells (MFC) employing an earthen plate as a membrane separator is compared to that using Nafion 117 in an identical up-flow dual-chambered cylindrical cell configuration. The MFC configuration ... -
A comprehensive cocrystal screening study of chlorothiazide
Aljohani, Marwah; Pallipurath, Anuradha R.; McArdle, Patrick; Erxleben, Andrea (American Chemical Society, 2017-09-01)Cocrystal formation of chlorothiazide (ctz) was screened with a variety of coformers with carboxyl, amide, hydroxyl, sulfonamide, pyridine, amidine, and amine functional groups. New cocrystals with acetamide (aca), benzamide ... -
A comprehensive experimental and improved kinetic modeling study on the pyrolysis and oxidation of propyne
Panigrahy, Snehasish; Liang, Jinhu; Nagaraja, Shashank S.; Zuo, Zhaohong; Kim, Gihun; Dong, Shijun; Kukkadapu, Goutham; Pitz, William J.; Vasu, Subith S.; Curran, Henry J. (Elsevier, 2020-09-15)To improve our understanding of the combustion characteristics of propyne, new experimental data for ignition delay times (IDTs), pyrolysis speciation profiles and flame speed measurements are presented in this study. IDTs ... -
A comprehensive experimental and kinetic modeling study of 1-and 2-pentene
Dong, Shijun; Zhang, Kuiwen; Ninnemann, Erik M.; Najjar, Ahmed; Kukkadapu, Goutham; Baker, Jessica; Arafin, Farhan; Wang, Zhandong; Pitz, William J.; Vasu, Subith S.; Sarathy, S. Mani; Senecal, Peter K.; Curran, Henry J. (Elsevier, 2020-10-15)1- and 2-pentene are components in gasoline and are also used as representative alkene components in gasoline surrogate fuels. Most of the available ignition delay time data in the literature for these fuels are limited ...