Thermodynamics of Phase Equilibria: Open Digital Tools for Data and Models

The design of all chemical process starts from mathematical modelling and computational thermodynamics. The reliability of a thermodynamic model in predicting or correlating phase equilibria depends strongly on the value its parameters. Carefully evaluated parameters enable a precise calculation of the phase equilibria and of the process units, affecting as a consequence the costs of a chemical process. 

In several cases, the thermodynamic parameters commonly used in process simulators are wrong. They do not return a comprehensively right equilibrium.

The project focuses on the development of an open tool for the correct regression and correlation of thermodynamic data in robust mathematical models. The project involves the development and use of optimization techniques. Special modelling, including Bayesian regression or similar techniques, will be also used. 

In this project, you will design digital open and user-friendly tools that can easily integrate with existing process simulators (e.g. AspenPlus, Unisim) and exploit recent advanced algorithms [1, 2]. The ambition of this project is to earn the sector’s support and enable the widespread use of the tool in place of the current unreliable counterparts. 

You will work in the Emerging Sustainable Technologies Laboratory (ESTech Lab) [3], be part of a world leading research group in sustainable technologies towards the development of the first robust tool for thermodynamic model identification and calibration, have access to state-of-the-art computing facilities and brainstorm new digital tools across all thermodynamic problems.

Your studies will be carried out at the Institute for Materials and Processes (IMP) and could include occasional experiments to validate models. You will attain skills in modelling, design and testing of innovative digital tools.

Please note, the position will be filled once a suitable candidate has been identified.

[1] https://www.sciencedirect.com/science/article/pii/S037838121400226X

[2] https://www.sciencedirect.com/science/article/pii/S0378381220300297

[3] https://www.linkedin.com/in/giulio-santori-a365546/

Minimum entry qualification - an Honours degree at 2:1 or above (or International equivalent) in a relevant science or engineering discipline, possibly supported by an MSc Degree. As well as: 

• Proficiency with Computational Thermodynamics of Fluid Phase Equilibria
• Proficiency with at least one coding tool and related graphical user interface

Further information on English language requirements for EU/Overseas applicants.

Desirable criteria:

• knowledge of optimization methods;
• knowledge of Bayesian regression.

A number of scholarships are available to competitive candidates. For more information on the funding application process, please contact the project’s supervisor or visit the School of Engineering website.

Applications are also welcomed from self-funded students.