COSMO-RS as a computational prediction tool

for thermodynamic behaviour of fluid mixture in separation processes

 

Background: COSMO-RS (Conductor-like Screening Model for Real Solvent) has attracted much attention due to its ability to describe thermodynamic properties and behaviour of solvents such as ionic liquids. It is a model which combines two methods, i.e. (i) quantum chemical considerations in the form of a conductor-like-screening tool, and (ii) statistical thermodynamics. The combination enables the determination and prediction of thermodynamic properties without requiring experimental data. It is a reliable tool for solvent screening and qualitative prediction of thermodynamic behaviour of fluid mixture.

 

Objective and Outline: The Workshop is to demonstrate the general use of COSMO-RS programme as a computational prediction tool. It will cover the following topics: (a) Theory and background of quantum chemical methods, (b) Introduction to COSMO-RS and its principles, and (c) Applications of COSMO-RS. Participants will be exposed to the relevant theories and will be involved in practical learning sessions.

 

Learning Outcomes: After attending this Workshop, participants should be able to:

  • Perform molecular geometry optimization and create .cosmo files for use in COSMOtherm.
  • Utilize COSMOtherm for specific applications of interest.
  • Demonstrate the importance of computational tools for prediction of thermophysical and thermodynamic properties of fluid mixtures.

 

Date: 29 October 2019 (Tuesday)

Time: 9.00 AM - 5.00 PM.

Venue: Pending confirmation.

Fee: RM 400 for local participants and USD100 for international participants.

Maximum Participation: 40 people

 

Workshop tutors:

  1. Prof Ir Dr Mohd Ali Hashim

Prof Mohd Ali is the Head of Universiti Malaya Centre for Ionic Liquids, where multidisciplinary research teams are involved. His research interests are in the synthesis of ionic liquids and deep eutectic solvents, a class of green chemicals that can replace the toxic and harmful industrial solvents. Their applications are wide-ranging and include processes such as desulphurization, acid gas capture, biodiesel production, redox-flow batteries, catalysis, liquid membrane and wastewater treatment.

  1. Dr Hanee Farzana Hizaddin

Dr Hanee is a Senior Lecturer in the Department of Chemical Engineering, Universiti Malaya. She completed her undergraduate studies at the University of Manchester in 2009. Upon graduation, she worked as a Risk Engineer with ExxonMobil Exploration and Production Malaysia Inc. for 2 years, after which she pursued her Ph.D. studies at the Universiti Malaya and graduated in 2016. Her research interests lie in separation and purification techniques, particularly in the applications of novel solvents such as ionic liquids and deep eutectic solvents for liquid-liquid separation and for CO2 capture. She has published 14 articles in ISI-indexed journals, with citation number of 215 and h-index of 10.

  1. Dr Muhammad Zulhaziman Mat Salleh

Dr Zulhaziman is an active young researcher who is interested in several research fields. He has demonstrated impressive skills in experimental, analytical and computational works. His research work focuses on the study of new solvents in various applications, such as desulfurization, denitrification and separation of aromatic–aliphatic mixtures. His major interest is green solvent discovery (ionic liquids and deep eutectic solvents) which includes synthesis, characterization, computational simulation and applications