Browsing School of Chemistry (Scholarly Articles) by Title
Now showing items 280-299 of 347
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Salts, binary and ternary cocrystals of pyrimethamine: mechanosynthesis, solution crystallization and crystallization from the gas phase
(American Chemical Society, 2020-11-24)A series of salts and binary and ternary cocrystals of the antimalaria drug pyrimethamine (PYR) are reported. PYR has a donor–acceptor–donor (DAD) and a donor–acceptor (DA) binding site, and cocrystallization experiments ... -
Scaling behavior of polymers at liquid/liquid interfaces
(American Chemical Society, 2015-09-14)The dynamics of a polymer chain confined in a soft 2D slit formed by two immiscible liquids is studied by means of molecular dynamics simulations. We show that the scaling behavior of a polymer confined between two liquids ... -
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 ... -
A single pulse shock tube study of pentene isomer pyrolysis
(Elsevier, 2020-08-02)A single-pulse shock tube study of the four pentene isomers is carried out at 2¿±¿0.16¿bar and 900¿1600¿K. C1 to C6 species profiles were recorded using gas chromatography mass spectrometry analyses. The species are ... -
A six-compound, high performance gasoline surrogate for internal combustion engines: Experimental and numerical study of autoignition using high-pressure shock tubes
(Elsevier, 2019-10-25)This paper presents experimental and modeling data for the autoignition of a novel, six-component, high performance gasoline surrogate fuel comprising ethanol, n-heptane, i-octane, 1-hexene, methylcyclohexane, and toluene ... -
Size exclusion chromatography for screening yeastolate used in cell culture media
(Elsevier, 2023-09-18)Yeastolate is often used as a media supplement in industrial mammalian cell culture or as a major media component for microbial fermentations. Yeastolate variability can significantly affect process performance, but analysis ... -
Small ester combustion chemistry: Computational kinetics and experimental study of methyl acetate and ethyl acetate
(Elsevier, 2018-07-17)Small esters represent an important class of high octane biofuels for advanced spark ignition engines. They qualify for stringent fuel screening standards and could be synthesized through various pathways. In this work, ... -
SnCl4- and TiCl4-catalyzed anomerization of acylated O- and S-Glycosides: analysis of factors that lead to higher alpha:beta anomer ratios and reaction rates
(American Chemical Society, 2010-09-13)The quantification of factors that influence both rates and stereoselectivity of anomerization reactions catalyzed by SnCl4 and TiCl4 and how this has informed the synthesis of alpha-O- and alpha-S-glycolipids is discussed ... -
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), ... -
Solvothermal synthesis of discrete cages and extended networks comprising {Cr(III)3O(O2CR)3(oxime)3}2- (R = H, CH3, C(CH3)3, C14H9) building blocks
(Royal Society of Chemistry, 2016-07-28)The synthesis, structural and magnetic characterisation of a family of related Cr(III) cages are reported. Each member comprises {Cr(III)3O(O2CR1)3(R2-sao)3}2- (R1 = H, CH3, C(CH3)3, C14H9 ; R2 = Me, Ph, tBu, C10H8) triangles ... -
Species measurements of the particulate matter reducing additive tri–propylene glycol monomethyl ether
(Elsevier, 2018-07-23)Reducing particulate matter formation and emissions by using fuel additives is a topic of interest for the petrochemical and automotive engineering industries. A compound which has been shown to be effective in this regard ... -
Spherulization as a process for the exudation of chemical cues by the encrusting sponge C. crambe
(Nature Publishing Group, 2016-07-06)Ecological interactions in the marine environment are now recognized to be partly held by chemical cues produced by marine organisms. In particular, sponges are sessile animals thought to rely on the bioactive substances ... -
Spontaneous solid-state cocrystallization of caffeine and urea
(American Chemical Society, 2020-01-09)The cocrystallization of caffeine and urea was monitored and analyzed using infrared spectroscopy, Raman microscopy, scanning electron microscopy, differential scanning calorimetry, and X-ray diffraction. The caffeine-urea ... -
Stability of Janus nanoparticles at fluid interface
(Royal Society of Chemistry, 2009)Using Monte Carlo simulations the interaction of a nanometre-sized, spherical Janus particle (a particle with two distinct surface regions of different functionality, in this case showing amphiphilic behaviour) with an ... -
A stainless steel multi-well plate (SS-MWP) for high-throughput Raman analysis of dilute solutions
(Wiley, 2010)The use of Raman spectroscopy for the qualitative and quantitative analysis of dilute aqueous solutions is of interest to the biopharmaceutical manufacturing sector. However, the inherent weakness of the Raman effect, ... -
Stereoselective epimerizations of glycosyl thiols
(American Chemical Society, 2017-10-17)Glycosyl thiols are widely used in stereoselective S-glycoside synthesis. Their epimerization from 1,2-trans to 1,2-cis thiols (e.g., equatorial to axial epimerization in thioglucopyranose) was attained using TiCl4, while ... -
Structure of molecular liquids: cavity and bridge functions of the hard spheroid fluid
(American Physical Society, 2006-06-28)We present methodologies for calculating the direct correlation function c(1,2), the cavity function y(1,2), and the bridge function b(1,2), for molecular liquids, from Monte Carlo simulations. As an example we present ... -
Study of water adsorption in PolyN-isopropylacrylamide) thin films using fluorescence emission of 3-hydroxyflavone probes
(ACS Publications, 2010)The noncontact measurement of water uptake in microscale , thermoresponsive poly(N-isopropylacrylamide) thin films is challenging. We assessed the efficacy of three different 3-hydroxyflavone (3-HF)-based fluorophores to ... -
Sulfamerazine: Understanding the influence of slip planes in the polymorphic phase transformation through X-ray crystallographic studies and ab initio lattice dynamics
(American Chemical Society, 2015-08-28)Understanding the polymorphism exhibited by organic active-pharmaceutical ingredients (APIs), in particular the relationships between crystal structure and the thermodynamics of polymorph stability, is vital for the ... -
Super stable fluorescein isothiocyanate isomer I monolayer for total internal reflection fluorescence microscopy
(American Chemical Society, 2018-08-27)Total internal reflection fluorescence microscopy (TIRFM) is an important method in surface science and for the analysis of surface-bound macromolecules. Here, we developed and explored the use of a novel fluorescein ...