• 3-Component Margules equation was used to predict vapor–liquid equilibria. Infinite dilution activity coefficients are the sole input for solvent pre-selection. Industrial cases were validate approach. Molecular solvents, ILs and DESs incorporated in screening. We present an easily accessible, open-access approach fast pre-selection of solvents extractive distillation at isobaric isothermal c...

In this paper we discuss three notions of partial randomness or ε-randomness. ε-randomness should display all features of randomness in a scaled down manner. However, as Reimann and Stephan [15] proved, Tadaki [22] and Calude et al. [3] proposed at least three different concepts of partial randomness. We show that all of them satisfy the natural requirement that any ε-non-null set contains an ε...

A method based on the Genetic Algorithm (GA) was developed to study the phase behavior of multicomponent and multiphase systems. Upon application of the GA to the thermodynamic models which are commonly used to study the VLE, VLLE and LLE phase equilibria, the physically meaningful values for the Binary Interaction Parameters (BIP) of the models were obtained. Using the method proposed in this ...

The mutual entropic depletion force felt by two solute "big" hard spheres immersed in a binary mixture solvent of nonadditive "small" hard spheres is calculated as a function of the surface-to-surface distance by means of canonical Monte Carlo simulations and through a recently proposed rational-function approximation [R. Fantoni and A. Santos, Phys. Rev. E 84, 041201 (2011)]. Four representati...

Abraham model L solute descriptors have been determined for 149 additional C11 to C42 monomethylated and polymethylated alkanes based on published Kovat’s retention indices upon gas–liquid chromatographic measurements. The calculated descriptors, in combination with previously correlations, can be used predict a number of very important chemical thermodynamic properties including partition coef...

A method based on the Genetic Algorithm (GA) was developed to study the phase behavior of multicomponent and multiphase systems. Upon application of the GA to the thermodynamic models which are commonly used to study the VLE, VLLE and LLE phase equilibria, the physically meaningful values for the Binary Interaction Parameters (BIP) of the models were obtained. Using the method proposed in this ...

Exploring the free energy landscapes of metal cations on phospholipid membrane surfaces is important for the understanding of chemical and biological processes in cellular environments. Using metadynamics simulations we have performed systematic free energy calculations of sodium cations bound to DMPC phospholipid membranes with cholesterol concentration varying between 0% (cholesterol-free) an...

A new approach is presented for the development of quantitative structure–property relations (QSPR) based on the extraction of relevant molecular features with self-organizing maps and the use of a modified fuzzy-ARTMAP classifier for variable prediction. The present methodology is demonstrated for the development of a QSPR for the aqueous-phase infinite dilution activity coefficient , based on...

Quantitative structure-property relationship (QSPR) models are developed to predict the logarithm of infinite dilution activity coefficient of hydrocarbons, oxygen containing organic compounds and halogenated hydrocarbons in water at 298.15 K. The description of the molecular structure in terms of quantum-connectivity descriptors allows to obtain more simple QSPR models because of the quantum-c...