A Novel Equation of State: Determination and Validation for Dyes and Drugs Solubility Calculations in Supercritical Carbon Dioxide

Based on Pitzer correlations for the compressibility factor and virial equation of state, a new equation of state has been developed in this study, which is a function of total number of atoms present in the solute molecule, normal boiling point temperature and reduced temperature. Thirty dyes and sixty drugs solubility data, 2417 data points, have been collected from literature and compared with the Peng-Robinson EOS plus the two adjustable parameters van der Waals mixing rules, and the new proposed EOS. As the results show, the proposed EOS presents more accurate predictions for solubility data in Supercritical Carbon Dioxide

DATA: enquiry on appropriate selection of polymers for preparation of polymeric nanosorbents and nanofiltration/ultrafiltration membranes for hormone micropollutants removal from water effluents

Supporting data for: An enquiry on appropriate selection of polymers for preparation of polymeric nanosorbents and nanofiltration/ultrafiltration membranes for hormone micropollutants removal from water effluents, Chemosphere, 2016, vol. 168, pp. 91-99. www.sciencedirect.com/science/article/pii/S004565351631433

DATA: Simulation and cost evaluation of hot section of BIPC olefin plant, Bachelor of Science degree thesis in Chemical Engineering, University of Tehran, Tehran, Iran.

Data for: Simulation and cost evaluation of hot section of BIPC olefin plant, Bachelor of Science degree thesis in Chemical Engineering, University of Tehran, Tehran, Iran

DATA: quantum mechanics / molecular mechanics (QM/MM) investigation on the mechanism of adsorptive removal of heavy metal ions by lignin: single and competitive ion adsorption

Data for quantum mechanics / molecular mechanics (QM/MM) investigation on the mechanism of adsorptive removal of heavy metal ions by lignin: single and competitive ion adsorption, Cellulose, 2017, vol. 24(8), pp. 3131-3143. Link

DATA: Correlating Raman spectra of Ibuprofen, Nicotinamide and their dimers

Data for Correlating Raman spectra of Ibuprofen, Nicotinamide and their dimers, Material Science and Engineering Congress, 22-25 Sept. 2020, Darmstadt, Germany

A molecular scale analysis of TEMPO-oxidation of native cellulose molecules

The native cellulose, through TEMPO (2,2,6,6-tetramethylpiperidine-1-oxyl radical)-mediated oxidation, can be converted into individual fibers. It has been observed that oxidized fibers disperse completely and individually in water. It is believed that electrostatic repulsive forces might be responsible for such observations. In order to study the TEMPO-oxidation of cellulose molecules, we used Density Functional Theory (DFT) calculations and FloryHuggins theory combined with molecular dynamics (MD). The surface electrostatic potential in native cellulose and TEMPO-oxidized cellulose were calculated using DFT calculations. We found that TEMPO-oxidized cellulose accommodates a threefold screw conformation where the negatively charged (–COO–) functional groups are pointed away from the surface in all spatial directions. This spatial orientation causes that TEMPO-oxidized cellulose molecules repulse each other due to strong negatively charged surface. At the same time, the spatial orientation increases the hydrophilicity in TEMPO-oxidized cellulose molecules. These observations explain the improved dispersion in water and separability of TEMPO-oxidized cellulose molecules. We obtained large and positive Flory–Huggins interaction parameters for TEMPO-oxidized cellulose molecules indicating their higher dispersion once in water

Incomplete cocrystalization of ibuprofen and nicotinamide and its interplay with formation of ibuprofen dimer and/or nicotinamide dimer: a thermodynamic analysis based on DFT data

Cocrystallization of ibuprofen and nicotinamide in hot melt extrusion process has been subject of many studies addressing low ibuprofen bioavailability. However, it is observed that the process of cocrystal formation of ibuprofen and nicotinamide might be incomplete. We hypothesized that formation of dimers of ibuprofen–ibuprofen or dimers nicotinamide– nicotinamide might be the cause of such poor cocrystalization process by altering the phase behaviour of the mixture. This paper addresses the molecular thermodynamics of mixtures of ibuprofen and nicotinamide, with special focus on the possibility of formation of these dimers and their corresponding interplay with mixture phase behaviour. For this purpose, density functional theory calculations are used to calculate electron donor-acceptor sizes on each molecule and accordingly possible dimers of each molecule are analysed. The free energies and phase diagram are determined for (1) when a dimer is formed or (2) no dimer is formed, over a wide operating temperature range of 273.15 K–390 K. The binding and solvation energies are calculated to identify/rank dimers. Calculations showed that formation of dimers requires an energy input which can be accessible noting to the external heating in hot melt extrusion process. The calculated solvation energies of the dimers suggest that addition of liquid binder (water) can mitigate the risk of dimer formations. Addition of proper binder/excipient is an easy route to compensate such dimer formation and to engineer ibuprofen and nicotinamide cocrystallization behaviour