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Showing 1 to 8 of 8 for “"Chemical Modelling"”.
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Chemical modelling of urine
… The model is used in the computation of chemical speciation and degree of precipitation by means of equilibrium constants and solubility products. The urine model was developed in order to investigate some of the factors associated with urolithiasis. A specific model development procedure …
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Understanding the [Fe Fe]-Hydrogenase H-Cluster: Insights From Chemical Modelling and Advanced Spectroscopy
… extensive stopped-flow UV-vis, IR and electrochemical studies for a range of subsite models exploring the relationship between the structure and the reactivity towards protons. It is shown that there is a direct linear free energy relationship between the activation energy for protonation and …
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Effect of Moiety Choice on Structural and Electrical Properties in Organic Semiconductors
… This experimental work was supported by quantum chemical modelling. Results suggest that, while backbone planarity is an important determinant of charge carrier mobility in polymer organic semiconductors, it can be a detriment if it causes the material’s microstructure to change in such a way …
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Interactions of Trace Metals with Plastic Production Pellets in the Marine Environment
… of trace metal adsorption to pellets. Langmuir modelling of adsorption isotherms in seawater indicated a range of maximum values for the accumulation of trace metals on beached pellets from 10 ng g-1 to 720 ng g-1 for Cd and Pb, respectively, in seawater spiked with 5 g L-1 of each trace metal. …
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A COMPARISON OF STAR FORMATION WITHIN THE GALACTIC CENTRE AND GALACTIC DISC
… these environments are investigated. Firstly, a chemical signpost – the deuterium fraction of N2H+ – is used to identify the regions of dense and cold gas on the verge of forming high-mass stars within a quiescent Disc IRDC, which can be used to study the initial conditions for star formation. …
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Evaluating the Potential of Scaling due to Calcium Compounds in Hydrometallurgical Processes
A fundamental theoretical and experimental study on calcium sulphate scale formation in hydrometallurgical solutions containing various minerals was conducted. A new database for the Mixed Solvent Electrolyte (MSE) model of the OLI Systems® software was developed through fitting of existing …