Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents
نویسندگان
چکیده
منابع مشابه
Performance of phenolic compounds extraction using natural deep eutectic solvents based on choline chloride AUTHORS
AUTHORS Vanessa VIEIRA / CICECO AVEIRO INSTITUTE OF MATERIALS, UNIVERSITY OF AVEIRO; ASSOCIATE LABORATORY LSRE-LCM, POLYTECHNIC INSTITUTE OF BRAGANÇA; CIMO MOUNTAIN RESEARCH CENTER, POLYTECHNIC INSTITUTE OF BRAGANÇA, CICECO AVEIRO INSTITUTE OF MATERIALS, DEPARTMENT OF CHEMISTRY, CAMPUS UNIVERSITÁRIO DE SANTAGO, AVEIRO Olga FERREIRA / ASSOCIATE LABORATORY LSRE-LCM, POLYTECHNIC INSTITUTE OF BRAGA...
متن کاملSolvation dynamics of an ionic probe in choline chloride-based deep eutectic solvents.
Solvation of the thiocyanate ion in three different deep eutectic solvents (DES) was investigated by linear FTIR spectroscopy, and Two Dimensional IR spectroscopy. Linear infrared spectroscopy reveals that the thiocyanate ion forms a hydrogen bond through its sulphur atom, while its nitrile end remains free. Photon-echo vibrational spectroscopy shows that the thiocyanate has a frequency-frequen...
متن کاملCOSMO-RS Prediction for Choline Chloride/Urea Based Deep Eutectic Solvent: Chemical Structure and Application as Agent for Natural Gas Dehydration
In recent years, green solvents named deep eutectic solvents (DESs) have been found to possess significant properties and to be applicable in several technologies. Choline chloride (ChCl) mixed with urea at a ratio of 1:2 and 80 °C was the first discovered DES. In this article, chemical structure and combination mechanism of ChCl: urea based DES were investigated. Moreover, the implementation o...
متن کاملPredicting pKa for proteins using COSMO-RS
We have used the COSMO-RS implicit solvation method to calculate the equilibrium constants, pKa, for deprotonation of the acidic residues of the ovomucoid inhibitor protein, OMTKY3. The root mean square error for comparison with experimental data is only 0.5 pH units and the maximum error 0.8 pH units. The results show that the accuracy of pKa prediction using COSMO-RS is as good for large biom...
متن کاملDistillation Simulation with Cosmo-rs
COSMO-RS is a novel and efficient method for the a-priori prediction of thermodynamic properties of mixtures. It is based on unimolecular quantum chemical calculations that provide the necessary information for the evaluation of molecular interactions in liquids. Thus, the method provides an alternative to group contribution methods such us UNIFAC for the true prediction of activity coefficient...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Fluid Phase Equilibria
سال: 2019
ISSN: 0378-3812
DOI: 10.1016/j.fluid.2019.06.005