Browsing School of Chemistry (Scholarly Articles) by Author "|~|"
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A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics
Atef, Nour; Kukkadapu, Goutham; Mohamed, Samah Y.; Al Rashidi, Mariam J.; Al Rashidi, Mariam; Banyon, Colin; Mehl, Marco; Heufer, Karl Alexander; Nasir, Ehson F.; Alfazazi, A.; Das, Apurba K.; Westbrook, Charles K.; Pitz, William J.; Lu, Tianfeng; Farooq, Aamir; Sung, Chih-Jen; Curran, Henry J.; Sarathy, S. Mani (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 ... -
Controlling the pirouetting motion in rotaxanes by counterion exchange
Farràs, Pau; Escudero-Adán, Eduardo C.; Viñas, Clara; Teixidor, Francesc (American Chemical Society, 2014-07-25)A fine control of the pirouetting motion of rotaxanes was achieved by using a series of metallabisdicarbollides. The latter were used as anions in the protonated form of benzylic amide macrocycle-containing fumaramide ... -
A convenient synthetic route to useful monobranched polyethoxylated halogen terminated [3,3 -Co(1,2-C2B9H11)2]- synthons
Farràs, Pau; Teixidor, Francesc; Sillanpää, Reijo; Viñas, Clara (Royal Society of Chemistry, 2009-11-15)An atom efficient and environmentally friendly route has been developed to obtain a new range of reagents in metallacarborane chemistry having monobranched polyethoxylated cobaltabisdicarbollide synthons. -
Critical evaluation of thermochemical properties of C-1-C-4 species: updated group-contributions to estimate thermochemical properties
Burke, S. M.; Simmie, J. M.; Curran, Henry J. (AIP Publishing, 2015-01-05)A review of literature on enthalpies of formation and molar entropies for alkanes, alkenes, alcohols, hydroperoxides, and their associated radicals has been compiled and critically evaluated. By comparing literature values, ... -
Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling
Pallipurath, Anuradha; Skelton, Jonathan M.; Delori, Amit; Duffy, Connor; Erxleben, Andrea; Jones, William (Royal Society of Chemistry, 2015-09-04)Four new crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone) with 4,4'-bipyridine, 4-(2-pyridine-4-ethyl)pyridine, 1,3-di.4-pyridyl)propane and 2-hydroxy pyridine are reported. Adduct formation leads ... -
Cyclopentane combustion. Part II. Ignition delay measurements and mechanism validation
Al Rashidi, Mariam J.; Mármol, Juan C.; Banyon, Colin; Sajid, Muhammad B.; Mehl, Marco; Pitz, William J.; Mohamed, Samah; Alfazazi, Adamu; Lu, Tianfeng; Curran, Henry J.; Farooq, Aamir; Sarathy, S. Mani (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 ... -
Cytotoxicity and antimicrobial activity of triorganotin(IV) complexes of phenylcyanamide prepared by sonochemical synthesis
Tabrizi, Leila; McArdle, Patrick; Erxleben, Andrea; Chiniforoshan, Hossein (Elsevier, 2015-09-25)This article describes the synthesis and characterization of novel triorganotin(IV) complexes and their potential medicinal applications. Triorganotin(IV) complexes with formulas [(SnMe3)(2)(mu-bp)(H2O)(2)], 1, and ... -
Decomposition studies of isopropanol in a variable pressure flow reactor
Dooley, Stephen; Serinyel, Zeynep; Dryer, Frederick; Curran, Henry J. (Oldenbourg Verlag, 2015-04-01)Alternatives to traditional petroleum derived transportation fuels, particularly alcohols, have been investigated increasingly over the last 5 years. Isopropanol has received little attention despite bridging the gap between ... -
Decorated macrocycles via ring-closing double-reductive amination. Identification of an apoptosis inducer of leukemic cells that at least partially antagonizes a 5-HT2 receptor
Zhou, Jian; Reidy, Mairead; O'Reilly, Ciaran; Jarikote, Dilip V.; Negi, Arvind; Samali, Afshin; Szegezdi, Eva; Murphy, Paul V. (American Chemical Society, 2015-03-16)A build-couple-pair strategy, including double-reductive amination macrocyclization, has been used to generate decorated macrocycles (eannaphanes) with an embedded triazole and monosaccharide. Biological screening led to ... -
A detailed chemical kinetic modeling, ignition delay time and jet-stirred reactor study of methanol oxidation
Burke, Ultan; Metcalfe, Wayne K.; Burke, Sinead M.; Heufer, K. Alexander; Dagaut, Philippe; Curran, Henry J. (Elsevier, 2016-01-29)A shock tube (ST) and a rapid compression machine (RCM) have been used to measure new ignition delay times for methanol oxidation over a wide range of pressures (2-50 atm) and equivalence ratios (0.5, 1.0, and 2.0). These ... -
Detailed emissions prediction for a turbulent swirling nonpremixed flame
Monaghan, Rory F. D.; Tahir, Råbi; Bourque, Gilles; Gordon, Robert L.; Cuoci, Alberto; Faravelli, Tiziano; Frassoldati, Alessio; Curran, Henry J. (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 ... -
Development of a joint hydrogen and syngas combustion mechanism based on an optimization approach
Curran, Henry J. (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 ... -
A discrete P⋅⋅⋅I I⋅⋅⋅P assembly: the large influence of weak interactions on the 31P NMR Spectra of Phosphane–Diiodine Complexes
Nuñez, Rosario; Farràs, Pau; Teixidor, Francesc; Viñas, Clara; Sillanpää, Reijo; Kivekäs, Raikko (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
Araujo, Thaylan Pinheiro; Gandin, Valentina; Kavanagh, Paul; Braude, Jeremy Phillip; Nodari, Luca; Montagner, Diego; Erxleben, Andrea (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
Montagner, Diego; Gandin, Valentina; Marzano, Cristina; Erxleben, Andrea (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 ... -
Effects of ball-milling and cryomilling on sulfamerazine polymorphs: A quantitative study
MacFhionnghaile, Pól; Hu, Yun; Gniado, Katarzyna; Curran, Sinead; McArdle, Patrick; Erxleben, Andrea (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 ... -
Enhanced photostability of a Ruthenium(II) Polypyridyl Complex under highly oxidizing aqueous conditions by its partial inclusion into a cyclodextrin
Farràs, Pau; Waller, Helen; Benniston, Andrew C. (Wiley, 2016-01-08)The complex [Ru(bpy)2L]2+, where bpy=2,2′-bipyridine, L=4-(phenylethynyl)-2,2′-bipyridine, was prepared in its racemic and resolved forms (Δ and Λ). The phenylethynyl unit on the bipyridine for the complex acts as a binding ... -
Evaluation of acridine in Nafion as a fluorescence-lifetime-based pH sensor
Ryder, Alan G.; Power, Sarah; Glynn, Thomas J. (2003)We report a novel fluorescence-lifetime-based pH sensing method that utilizes acridine incorporated into Nation (AcNaf) as the fluorescent indicator. The AcNaf sensor is excited using a 380 nm light emitting diode (LED) ... -
Experimental and kinetic modeling study of 2-methyl-2-butene: allylic hydrocarbon kinetics
Westbrook, Charles K.; Pitz, William J.; Mehl, Marco; Glaude, Pierre-Alexandre; Herbinet, Olivier; Bax, Sarah; Battin-Leclerc, Frederique; Mathieu, Olivier; Petersen, Eric L.; Bugler, John; Curran, Henry J. (American Chemical Society, 2015-03-20)Two experimental studies have been carried out on the oxidation of 2-methyl-2-butene, one measuring ignition delay times behind reflected shock waves in a stainless steel shock tube, and the other measuring fuel, intermediate, ... -
An experimental and kinetic modeling study of n-hexane oxidation
Zhang, Kuiwen; Banyon, Colin; Togbé, Casimir; Dagaut, Philippe; Bugler, John; Curran, Henry J. (Elsevier, 2015-09-11)Ignition delay times for n-hexane oxidation have been measured in a rapid compression machine (RCM) at stoichiometric conditions and at 15 bar. Due to the high reactivity of n-hexane and non-ideal experimental effects ...