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Showing 1 to 7 of 7 for “"solubility predictions"”.
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Application of COSMO-SAC to Solid Solubility in Pure and Mixed Solvent Mixtures for Organic Pharmacological Compounds
… to perform binary and multicomponent VLE and SLE predictions. We offer detailed tutorials and procedures for use with our programs so the reader may also use their own research on our research group website (www.design.che.vt.edu). We validate the VT-2005 Sigma Profile Database by pure component …
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Modelling approaches for rational solvent selection in drug development, enhancing the solubility prediction of small molecules
… is desirable. Therefore, the ability to predict solubility and to construct accurate and robust models for complex molecules has been of ongoing interest in the pharmaceutical industry. There are several methods to predict solubility in silico, including: COSMOtherm, NRTL-SAC, UNIFAC, and SAFT-γ …
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Machine-assisted synthesis and development in pharmaceutical industry
… we generated a priori knowledge in the form of solubility predictions and measurements, and quantification of absorbance and photon flux. Using a recently developed NEMO algorithm, we demonstrated simultaneous optimisation of continuous and discrete variables for reaction objectives yield and …
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Multiscale Modeling of an Industrial Nylon-6 Leacher
… coefficient (COSMO-SAC) model to generate solubility predictions of small, cyclic oligomers in water and ε-caprolactam. Additionally, we develop an extension of COSMO-SAC to model polymer species, which we refer to as Polymer-COSMO-SAC, and apply it to solve liquid-liquid equilibrium …
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Thermochemical Study of Crystalline Solutes Dissolved in Ternary Hydrogen-Bonding Solvent Mixtures
… a fairly accurate description of the observed solubility behavior. In addition, Mobile Order theory, the Kretschmer-Wiebe model, and the Mecke-Kempter model were extended to ternary solvent mixtures containing an alcohol (or an alkoxyalcohol) and alkane cosolvents. Expressions derived from …
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Effect of microalloying on pearlite transformation of high carbon wire steels
… 880 °C for assessment of the state of vanadium. Solubility predictions indicated full dissolution at 1093 °C, and precipitation at 880 °C. Electrochemical dissolution results showed almost no V(C,N) precipitation for either hold temperature. Atom probe tomography showed homogeneous vanadium …
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Understanding Functional Silica Additives for HDPE Composite Materials
… solvent identification was based on the Hansen solubility parameters and the findings correlate with the solubility predictions. The incorporation of all types of pyrogenic silica were seen to facilitate solvent ingress into HDPE at low and high loading levels. The findings in this work …