Prediction of dissolution behaviour of fumaric acid (Form A) using molecular modelling: article

In this study, a dissolution prediction of fumaric acid (Form A) in ethanol solvent was investigated using molecular dynamic simulation. Five important facets were selected for this study which are (0 2 0), (1 0 0), (0 1 1), (-1 1 0) and (1 1 -1). The dissolution prediction of fumaric acid (Form A) was analysed using radial distribution function (RDF) for molecular interactions analysis and mean square displacement (MSD) for diffusion coefficient values, D. Based on the analysis, facet (0 1 1) is the fastest facet to dissolve in ethanol and (1 0 0) facet is the last facet to dissolve in solvent. The correlation between radial distribution function and mean square displacement is the lower peak for RDF indicated the distance of fumaric acid for unrigid atom is closed with reference atom which exist with hydrogen bond. The MSD is proved that hydrogen bond is more difficult to break and display lower diffusion coefficient, D in the system.