Article Abstract:
A least-squares support vector (LSSVM) was used for the first time as a novel machine-learning technique for the prediction of the solubility of C(sub 60) in a large number of diverse solvent using calculated molecular descriptors from the molecular structure alone and on the basis of software CODESSA as inputs. A new and effective method for predicting the solubility of C(sub 60) from its structures is provided which gave some insight into the structural features related to the solubility of C(sub 60) in different solvents.
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Article Abstract:
A recently proposed united-atom force field is used to examine the solubility of small molecules and their mixtures in polyethylene. Results show that the solubility of a solute strongly affects crystallinity, especially when it is highly soluble in the polymer of interest. Small molecules are found to form aggregates within the polymer in the liquid phase. Good agreement was also observed between experimental and simulation results.
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Article Abstract:
An investigation is presented on the influence of the methane-water interaction potential on the value of the Henry constant obtained from molecular dynamics simulation. Results indicate a good agreement between simulations with the experiment achieved with new potential over the whole temperature range.
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