Search results for "VDP::Mathematics and natural science: 400::Chemistry: 440"
showing 10 items of 17 documents
Development of La3+ Doped CeOthick film humidity sensors
2014
Published version of an article in the journal: Abstract and Applied Analysis. Also available from the publisher at: http://dx.doi.org/10.1155/2014/297632 Open Access The humidity sensitive characteristics of the sensor fabricated from 10 mol% Ladoped CeOnanopowders with particle size 17.26 nm synthesized via hydrothermal method were investigated at different frequencies. It was found that the sensor shows high humidity sensitivity, rapid response-recovery characteristics, and narrow hysteresis loop at 100 Hz in the relative humidity range from 11% to 95%. The impedance of the sensor decreases by about five orders of magnitude as relative humidity increases. The maximum humidity hysteresis …
Pyrolytic formation of polyaromatic hydrocarbons from steroid hormones
2011
Author's version of an article published in Food Chemisty, 124 (4), 1466-1472. Also available from the publisher: hhtp://dx.doi.org/10.1016/j.foodchem.2010.07.109 Four steroid hormones, namely androsterone, cholesterol, estrone and estradiol, have been pyrolysed at 300, 400 and 500 °C and the pyrolysates from these have been analysed by GC-MS. The results indicate that these formed different products under the pyrolysis and most of them evolved into polycyclic aromatic hydrocarbons during their residence in the pyrolysis chamber at high temperatures. The products from the pyrolysates, at all temperatures, were analysed for similarities and differences using multivariate data analysis. The p…
Thermally Induced Isomerisation Kinetics of the 9c11t and 10t12c Conjugated Linoleic Acids in Triacylglycerols as Studied by FT-IR Spectrometry Aided…
2014
Published version of an article from the journal:The Open Spectroscopy Journa. Also available from the publisher:http://dx.doi.org/10.2174/1874383801004010041. Open Access Isomerisation kinetics of the 9c11t and 10t12c Conjugated Linoleic Acids (CLA) in triaclglycerols at isothermal conditions (250, 280 and 325oC) has been studied by infrared spectroscopy. Fifteen micro liter portions of the glycerides were placed in micro glass ampoules and sealed under nitrogen. Several glass tubes containing the same triacylglycerols were then subjected to thermal treatment. The glass tubes were removed at regular time intervals, cut open, and a part of the contents in each glass tube analysed by infrare…
The use of anthracene as a model compound in a comparative study of hydrous pyrolysis methods for industrial waste remediation
2011
Author's version of an article published in Chemosphere, 84 (4), 403-408. Also available from the publisher: http://dx.doi.org/10.1016/j.chemosphere.2011.03.061 Polycyclic aromatic hydrocarbons are very stable compounds and tend to bioaccumulate in the environment due to their high degree of conjugation and aromaticity. Hydrous pyrolysis is explored as a technique for the treatment of industrial water containing PAH, using anthracene as a model compound. The reactivity of anthracene under a range of temperatures and durations are studied in this paper. Aliquots of 1.0-10.0mg of anthracene in a range of 1.0-5.0 mL of H(2)O are subjected to hydrous pyrolysis under varied conditions of tempera…
The use of lightweight expanded clay aggregate (LECA) as sorbent for PAHs removal from water.
2012
Author's version of an article in the journal: Journal of Hazardous Materials. Also available from the publisher at: http://dx.doi.org/10.1016/j.jhazmat.2012.03.038 Lightweight expanded clay aggregate (LECA) has been explored as a sorbent for the removal of PAHs (phenanthrene, fluoranthene and pyrene) from water. The efficacy of LECA as a sorbent for PAHs was assessed using contact time, mass of sorbent and sorption isotherms in a series of batch experiments. Maximum (optimum) sorption was reached at 21 h after which the amount of PAHs sorbed remained almost constant. Batch experiments were conducted by shaking a 100 ml solution mixture of individual PAHs (containing 0.02 mg/L) with LECA. T…
Catalytic oxidation and reduction of polycyclic aromatic hydrocarbons (PAHs) present as mixtures in hydrothermal media
2012
Author's version of an article in the journal: Polycyclic Aromatic Compounds. Also available from the publisher at: http://dx.doi.org/10.1080/10406638.2012.663451 The reactivity of fluorene, anthracene, and fluoranthene under oxidation and reduction conditions were investigated in this study. This project looks at catalytic and green approaches of converting PAHs to less toxic and/or less stable derivatives that are amenable to further degradation. Hydrothermal reactions have been performed at 300°C with pure H2O and Nafion-SiO2 catalyst for oxidation, and pure H2O, HCOOH, Pd-C, and Nafion-SiO2 catalysts for reductive hydrogenation. Time series has been performed for both the oxidation and …
Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory
2013
The general theory required for the calculation of analytic third energy derivatives at the coupled-cluster level of theory is presented and connected to preceding special formulations for hyperpolarizabilities and polarizability gradients. Based on our theory, we have implemented a scheme for calculating the dipole Hessian matrix in a fully analytical manner within the coupled-cluster singles and doubles approximation. The dipole Hessian matrix is the second geometrical derivative of the dipole moment and thus a third derivative of the energy. It plays a crucial role in IR spectroscopy when taking into account anharmonic effects and is also essential for computing vibrational corrections t…
Communication: The absolute shielding scales of oxygen and sulfur revisited
2015
Copyright 2015 AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Journal of Chemical Physics 2015, 142 and may be found at http://dx.doi.org/10.1063/1.4913634 We present an updated semi-experimental absolute shielding scale for the 17O and 33S nuclei. These new shielding scales are based on accurate rotational microwave data for the spin–rotation constants of H2 17O [Puzzarini et al., J. Chem. Phys. 131, 234304 (2009)], C17O [Cazzoli et al., Phys. Chem. Chem. Phys. 4, 3575 (2002)], and H2 33S [Helgaker et al., J. Chem. Phys. 139, 244308 (2013)] corrected both for v…
The Nature of Rest Silanol Groups on the Surfaces of Silica Based Solid Phase Extraction Materials
2013
Author's version of an article in the journal: Advanced Materials Research. Also available from the publisher at: http://dx.doi.org/10.4028/www.scientific.net/AMR.650.66 Chemically bonded solid phase materials are very important in separation chemistry. The chemically modified silica gel contains rest silanol groups that can affect the retention properties when they are used for separation of compounds. Some commercially available solid phase extraction (SPE) materials based on silica gel were analysed for rest silanol groups by near infrared spectroscopy. The combination frequency of the water molecules in the 5500- 5000 cm -1 region was used in identifying the nature of water molecules on…
New insights into the surface functionalities and adsorption evolution of water molecules on silica gel surface: A study by second derivative near in…
2010
Accepted version of an article in the journal: Vibrational Spectroscopy. Published version available on Science Direct: http://dx.doi.org/10.1016/j.vibspec.2010.06.003 Surface functionalities and adsorption evolution of water molecules on silica gel samples were studied by second derivative near infrared spectroscopy. Four different silica gel samples with varying surface area were used in this experiment. Each of the dry samples was allowed to equilibrate with surrounding air and the near infrared spectra were accumulated at different time intervals using reflectance technique. The evolved spectra were analysed using second derivative technique to study the adsorption evolution of water mo…