Start
Feb 12, 2015 - 17:00
End
Feb 12, 2015 - 18:00
Venue
LC-102
Event Type
Speaker
Ms. Harini Madakashira PhD Student Chemical Engg. IITB
Title
Rational Solvent Design for the Extraction of a Pharmaceutical Intermediate R-Phenylacetylcarbinol
Abstract: A computational scheme for rational solvent design based on the computer aided molecular design (CAMD) approach has been developed. The CAMD approach employs structure property correlations and generally an optimization technique to find a potential solvent for a physical separation process. The proposed computational scheme has been applied to design a solvent for the extraction of R-phenylacetylcarbinol (R-PAC) a pharmaceutical intermediate in the manufacture of pseudoephedrine (which finds extensive use in cold and influenza medication) from an aqueousphase. The experimental vapour-liquid equilibria data of R-PAC reported in literature is limited to vapour pressures at three different temperatures including the normal boiling point. Hence the thermodynamic properties of R-PAC are predicted using Marrero-Gani method combined with EoS approach and also molecular simulations as the first step to optimize the process design for the production of R-PAC. Further current industrial practice employs toluene as solvent for extraction of R-PAC and the objective of this research is to use the proposed computational scheme to design a solvent with extraction properties superior to that of toluene. In this computational scheme we have introduced the use of molecular simulations to verify that the CAMD predicted solvent molecules have superior extraction properties. These results are then finally confirmed using experiments. The solvents designed belong to three different categories: aliphatic and aromatic organic molecules and ionic liquids.Bio-data: B.Tech (Chemical Engineering) : Bhoj Reddy College of Engineering affiliated to JNTU Hyderabad (1999-2003) M.S. (Chemical Engineering): IIT Madras (2005-2007) Worked as Technologist at Halliburton Technology India Pvt. Ltd (2007-2009) Pursuing PhD in IIT Bombay from August 2010
Note : Attendance is compulsory for CL702/CL 704 participants