Hildebrand and Hansen solubility parameters from Molecular Dynamics with applications to electronic nose polymer sensors

Abstract

Abstract:We introduce the Cohesive Energy Density (CED) method, a multiple sampling Molecular Dynamics computer simulation procedure that may offer higher consistency in the estimation of Hildebrand and Hansen solubility parameters. The use of a multiple sampling technique, combined with a simple but consistent molecular force field and quantum mechanically determined atomic charges, allows for the precise determination of solubility parameters in a systematic way ( ϭ 0.4 hildebrands). The CED method yields first-principles Hildebrand parameter predictions in good agreement with experiment [root-mean-square (rms) ϭ 1.1 hildebrands]. We apply the CED method to model the Caltech electronic nose, an array of 20 polymer sensors. Sensors are built with conducting leads connected through thin-film polymers loaded with carbon black. Odorant detection relies on a change in electric resistivity of the polymer film as function of the amount of swelling caused by the odorant compound. The amount of swelling depends upon the chemical composition of the polymer and the odorant molecule. The pattern is unique, and unambiguously identifies the compound. Experimentally determined changes in relative resistivity of seven polymer sensors upon exposure to 24 solvent vapors were modeled with the CED estimated Hansen solubility components. Predictions of polymer sensor responses result in Pearson R 2 coefficients between 0.82 and 0.99.

The Self Assembly of Superhydrophobic Copper Thiolate Films on Copper in Thiol Solutions

“…Acetone is similar in many respects to alcohols, having similar oxygen saturation concentration to butanol [9,10] and having similar polarity (Hansen solubility parameter) to methanol [11]. This suggests that the large difference in layer growth is due to acetone's aprotic nature and its effects on the growth reaction.…”

Optimization of self-assembling properties of fatty acids grafted to methoxy poly(ethylene glycol) as nanocarriers for etoposide

“…The Hildebrand solubility parameter (d) provides a numerical estimate of the degree of interaction between materials and can be a good indication of solubility, particularly for nonpolar materials such as many polymers. Materials with similar values of d are likely to be miscible (20). Increasing the drug/polymer ratio reduced the loading efficiency in Ma and Sa micelles while this relationship was reverse in Ba.…”

Molecular dynamics simulations for drug dosage form development: thermal and solubility characteristics for hot-melt extrusion

“…A common approach to cope with this problem is the calculation of the solubility parameters according to Hildebrand or Hansen [9][10][11][12], which is standard in the development of polymer mixtures [13]. The use of highly developed force fields as the basis of any MD simulation software enables the calculation of solubility parameters with an accuracy comparable to those measured experimentally by inverse gas chromatography [14] and an increasing number of other statistical quantitative property relationship (SQPR) between simulated and experimental values are established [15][16][17][18].…”