Browsing School of Chemistry by Title
Now showing items 95-114 of 360
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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 ... -
Detailed kinetic modeling of dimethoxymethane. Part I: Ab initio thermochemistry and kinetics predictions for key reactions
(Elsevier, 2017-09-06)Despite the great interest in oxygenated methyl ethers as diesel fuel additives and as fuels themselves, the influence of their methylenedioxy group(s) (0-CH2-0) has never been quantified using ab initio methods. In this ... -
Developing detailed chemical kinetic mechanisms for fuel combustion
(Elsevier, 2018-07-01)This paper discusses a brief history of chemical kinetic modeling, with some emphasis on the development of chemical kinetic mechanisms describing fuel oxidation. At high temperatures, the important reactions tend to be ... -
Development of a 5-component gasoline surrogate model using recent advancements in the detailed H2/O2/CO/C1-C3 mechanism for decoupling methodology
(Elsevier, 2020-08-17)In the present work, a 5-component gasoline surrogate chemical kinetic mechanism has been developed and validated. The first novelty of this mechanism is that a recently advanced H2/O2/CO/C1 detailed sub-mechanism is ... -
Development of a joint hydrogen and syngas combustion mechanism based on an optimization approach
(Wiley, 2016-05-20)A comprehensive and hierarchical optimization of a joint hydrogen and syngas combustion mechanism has been carried out. The Keromnes et al. (Combust Flame, 2013, 160, 995-1011) mechanism for syngas combustion was updated ... -
Development of a rapid Polarized Total Synchronous Fluorescence Spectroscopy (pTSFS) method for protein quantification in a model bioreactor broth
(Wiley, 2021-01-27)Protein quantification during bioprocess monitoring is essential for biopharmaceutical manufacturing and is complicated by the complex chemical composition of the bioreactor broth. Here we present the early-stage development ... -
Development of Mcl-1 inhibitors for cancer therapy
(Elsevier, 2020-11-24)The myeloid leukemia cell differentiation protein (Mcl-1) is an anti-apoptotic protein of the B-cell lymphoma 2 (Bcl-2) family, which regulates cellular apoptosis. Mcl-1 expression plays a key role in survival of cancer ... -
Development of multipurpose skeletal core combustion chemical kinetic mechanisms
(American Chemical Society, 2021-03-25)Core combustion kinetic mechanisms for small C0¿C4 fuel molecules are not only of the utmost importance in understanding their individual combustion properties but are also the foundation for the development of kinetic ... -
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 ... -
A discrete P⋅⋅⋅I I⋅⋅⋅P assembly: the large influence of weak interactions on the 31P NMR Spectra of Phosphane–Diiodine Complexes
(Wiley, 2006-02-06)Seeing I to I: The reaction of a weakly coordinating carboranyl phosphane ligand with I2 leads to the formation of an adduct containing the bridging P⋅⋅⋅I[BOND]I⋅⋅⋅P assembly in the solid state (see picture; I purple, P ... -
DNA binding, cleavage and cytotoxicity of a novel dimetallic Fe(III) triaza-cyclononane complex
(Elsevier, 2016-03-03)A novel bimetallic Fe(III) complex with the bis(triaza-cyclononane) ligand 2,6-bis(1,4,7-triazacyclonon-1-ylmethyl)-4-methylphenol (bcmp) is reported. [Fe-2(bcmp(-H))(mu-OH)Cl-2]Cl-2 (2) contains two octahedral Fe(III) ... -
DNA damage and induction of apoptosis in pancreatic cancer cells by a new dinuclear bis(triazacyclonane) copper complex
(Elsevier, 2015-01-26)The dinuclear copper(II) complex [Cu-2{bcmp(-H)}(mu-OH)](NO3)(2)center dot H2O (1, bcmp = 2,6-bis(1,4,7-triazacyclonon-1-ylmethyl)-4-methylphenol) has been synthesized and characterized by electrospray ionization mass ... -
Does the chemical diversity of the Order Haplosclerida (Phylum Porifera: Class Demospongia) fit with current taxonomic classification?
(Georg Thieme Verlag, 2016-05-02)Sponges and their associated microbiota are well known to produce a large diversity of natural products, also called specialized metabolites. In addition to their potential use in the pharmaceutical industry, these rather ... -
Dual-drug amorphous formulation of gliclazide
(Taylor and Francis, 2021-02-01)Amorphization is a well-established strategy to enhance the dissolution properties of poorly water-soluble drugs. However, the amorphous state is inherently unstable toward recrystallization. Coamorphous systems of a drug ... -
Effect of individual plasma components on the performance of a glucose enzyme electrode based on redox polymer mediation of a flavin adenine dinucleotide-dependent glucose dehydrogenase
(Elsevier, 2019-02-11)The performance of glucose enzyme electrodes, consisting of crosslinked flavin adenine dinucleotide glucose dehydrogenase (FADGDH), an osmium redox polymer and multi-walled carbon nanotubes on graphite electrodes, was ... -
Effect of substrate geometry on liquid-crystal-mediated nanocylinder-substrate interactions
(American Institute of Physics, 2008)Using classical density functional theory, the liquid crystal (LC)-mediated interaction between a cylindrical nanoparticle and a structured substrate is studied. The surface is structured by cutting a rectangular groove ... -
Effect of surface chemistry on islet amyloid polypeptide conformation
(American Institute of Physics, 2020-09-04)The formation of dense, linear arrays (fibrils) by biomolecules is the hallmark of a number of degenerative diseases, such as Alzheimer s and type-2 diabetes. Protein fibrils have also attracted interest as building blocks ... -
Effect of surface structure on peptide adsorption on soft surfaces
(Elsevier, 2020-08-28)Understanding protein adsorption onto material surfaces is a major challenge in the design of biomaterials. While this has been long studied, knowledge of how the nanoscale surface structure affects protein adsorption is ... -
Effect of the air–water interface on the conformation of amyloid beta
(American Institute of Physics, 2020-12-17)ABSTRACT It has long been recognized that liquid interfaces, such as the air water interface (AWI), can enhance the formation of protein fibrils. This makes liquid interfaces attractive templates for fibril formation but ... -
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 ...