The compatibilities of polymer blends, Polypropylene(PP) and Polyamide12(PA12), was simulated by molecular dynamics(MD) simulations. Density, cohesive energy density (CED) ,and solubility parameters(δ) of pure substances and PP/PA12 blends were calculated by MD simulations with the COMPASS force field for the prediction of polymer blends compatibility . Results showed that PP/PA12 is not miscri...

A rapidly growing area of modern pharmaceutical research is the prediction of aqueous solubility of drug-sized compounds from their molecular structures. There exist many different reasons for considering this physico-chemical property as a key parameter: the design of novel entities with adequate aqueous solubility brings many advantages to preclinical and clinical research and development, al...

where z2tEva p is the energy of vaporization and Vm is the molar volume. From equation (1) it is clear that a smaller difference in 6 between two compounds results in a diminished energy of mixing. A decrease in 2XEmi x gives a higher degree of swelling and eventually complete solubility may result. The applicability of equation (1) has been extended by Hansen 2, who divided the solubility para...

The simplified perturbed chain statistical associating fluid theory (sPC-SAFT) Equation of State (EOS) was proposed to describe the thermodynamic properties of pure ionic liquids (ILs). A set of sPC-SAFT parameters for 2 ILs was obtained by fitting the experimental liquid densities data over a wide range of temperature at atmospheric pressure. Good agreement with experimental density data was o...

Solubility is a very important parameter in pharmaceutical research, especially for the early phase of drug discovery in fully automatized high throughput screening, compound pool extension and SAR and ADME-Tox parameter measurement. In recent years a multitude of models has been published concerned with the exact prediction of aqueous solubility. Still, almost all in the meantime commercially ...

Pervaporation (PV) has attracted increasing attention because of its potential application in bio-butanol recovery from fermentation process. In this work, PDMS/ceramic composite membrane was employed for PV separation of acetone–butanol–ethanol (ABE) aqueous solutions. The influence of coupling effect on the molecular transport during the PV process was systematically investigated. The separat...

In this work, the PC-SAFT equation of state (EoS) has been used to model the solubility of acid gases (CO2 and H2S) in two imidazolium-based ionic liquids (ILs) ([C8-mim][PF6] and [C8-mim][Tf2N]). Parameters of pure ILs were estimated using experimental densities. Two strategies were considered to model densities of pure ILs. In strategy 1, ILs were modeled as nonassociating compounds and in st...