Browsing School of Chemistry (Scholarly Articles) by Title
Now showing items 292-311 of 317
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Theoretical chemical kinetic study of the h-atom abstraction reactions from aldehydes and acids by Ḣ Atoms and ȮH, HȮ2, and ĊH3 radicals
(American Chemical Society, 2014-11-11)We have performed a systematic, theoretical chemical kinetic investigation of H atom abstraction by H atoms and OH, HO2, and CH3 radicals from aldehydes (methanal, ethanal, propanal, and isobutanal) and acids (methanoic ... -
Theoretical kinetics analysis for Ḣ atom addition to 1,3-Butadiene and related reactions on the Ċ4H7 potential energy surface
(American Chemical Society, 2017-09-08)The oxidation chemistry of the simplest conjugated hydrocarbon, 1,3-butadiene, can provide a first step in understanding the role of polyunsaturated hydrocarbons in combustion and, in particular, an understanding of their ... -
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 ... -
Theoretical study of the rate constants for the hydrogen atom abstraction reactions of esters with •OH radicals
(American Chemical Society, 2014-05-30)A systematic investigation of the rate constants for hydrogen atom abstraction reactions by hydroxyl radicals on esters has been performed. The geometry optimizations and frequency calculations were obtained using the ... -
A thermodynamic model of auto-regulated protein assembly by a supramolecular scaffold
(Wiley, 2019-03-12)Ligand-mediated regulation of protein assembly occurs frequently in different cellular contexts. Auto-regulated assembly, where a ligand acts as its own competitive inhibitor, provides a mechanism for exquisite control of ... -
Thermodynamics of linear and star polymers at fluid interfaces
(Royal Society of Chemistry, 2015)Performing molecular dynamics simulations on model systems we study the structural changes and thermodynamic stability of polymers of varying topology (linear and star-shaped) at interface between two liquids. We find that ... -
A theta-shaped amphiphilic cobaltabisdicarbollide anion: transition from monolayer vesicles to micelles
(Wiley, 2011-05-23)Self-assembly is ubiquitous in nature and in surfactant science.1 Globular micelles or vesicles in water are usually obtained with surfactants2 or amphiphilic block copolymers3 composed of a hydrophilic part and a hydrophobic ... -
Time-domain measurement of fluorescence lifetime variation with pH
(Society of Photo-optical Instrumentation Engineers, 2001)Advances in the design and miniaturization of the lasers and electronics required for Time Correlated Single Photon Counting (TCSPC) measurement of fluorescence lifetime have simplified the use of the time domain method. ... -
Time-resolved fluorescence microspectroscopy for characterizing crude oils in bulk and hydrocarbon bearing fluid inclusions.
(Ingenta, 2004)Time-resolved fluorescence data was collected from a series of 23 bulk crude petroleum oils and six microscopic hydrocarbon-bearing fluid inclusions (HCFI). The data was collected using a diode laser fluorescence lifetime ... -
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 ... -
Towards a kinetic understanding of the NOx promoting-effect on ignition of coalbed methane: A case study of methane/nitrogen dioxide mixtures
(Elsevier, 2016-05-03)Nitrogen dioxide (NO2) is an important impurity in coal-bed methane (CBM) and a dominant component of NOx pollution in practical engines. Its promoting effect on methane ignition has been studied in the current experimental ... -
Towards the synthesis of high boron content polyanionic multicluster macromolecules
(American Chemical Society, 2009-07-31)Reported are further consequences of the dioxane ring-opening in [3,3’-Co(8-(CH2CH2O)2-1,2-C2B9H10)(1’,2’-C2B9H11)] [1] with twelve-vertex carborane mono- and dianions. The removal of one BH vertex from the 1,2-carborane ... -
Tuning protein frameworks via auxiliary supramolecular interactions
(American Chemical Society, 2019-09-06)Protein crystals with their precise, periodic array of functional building blocks have potential applications in biomaterials, sensing, and catalysis. This paper describes how a highly porous crystalline framework of a ... -
Twisted molecular magnets
(RSC, 2012-09-05)The use of derivatised salicylaldoximes in manganese chemistry has led to the synthesis of a family of approximately fifty hexanuclear ([MnIII6]) and thirty trinuclear ([MnIII3]) Single-Molecule Magnets (SMMs). Deliberate, ... -
Uncertainty quantification of a newly optimized methanol and formaldehyde combustion mechanism
(Elsevier, 2017-09-27)A detailed reaction mechanism for methanol combustion that is capable of describing ignition, flame propagation and species concentration profiles with high accuracy has been developed. Starting from a modified version of ... -
Unexpected effects of catalytic amounts of additives on crystallization from the gas phase: Depression of the sublimation temperature and polymorph control
(American Chemical Society, 2016-04-11)Sublimation of carbamazepine, piracetam, diflunisal, and p-minobenzoic acid is enhanced by the presence of additives. Temperature reductions and polymorph control have been observed. Sublimation of carbamazepine containing ... -
Unprecedented B―H activation through Pd catalysed B―Cvinyl bond coupling on borane systems
(Wiley, 2011-04-20)A Pd-induced cascade B–Cvinyl coupling that produces multiple B–Cvinyl bonds starting from a single B–I bond has been demonstrated. The process is most probably stimulated by the geometrical disposition of the B–H bonds ... -
Unprecedented morphology control of gas phase cocrystal growth using multi zone heating and tailor made additives
(Royal Society of Chemistry, 2020-04-15)Herein, it is shown for the first time that cocrystals can be grown by cosublimation with unprecedented morphology control using tailor made additives. Multicrystalline sea-urchin motifs and solids that look like candy-floss ... -
An updated experimental and kinetic modeling study of n-heptane oxidation
(Elsevier ScienceDirect, 2016-07-25)This work presents an updated experimental and kinetic modeling study of n-heptane oxidation. In the experiments, ignition delay times of stoichiometric n-heptaneiair mixtures have been measured in two different high-pressure ... -
Use of sublimation catalysis and polycrystalline powder templates for polymorph control of gas phase crystallization
(American Chemical Society, 2018-05-08)In pursuit of a solvent-free green alternative to solution-based processes, we have applied the combined use of catalytic additives and polycrystalline powder templates for polymorph control of gas phase crystallization ...