Prof Maria Grazia De Angelis

Personal Chair in Thermodynamics of Materials and Processes



1.109 Sanderson Building

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Engineering Discipline: 

  • Chemical Engineering

Research Institute: 

  • Materials and Processes

Research Theme: 

  • Carbon Capture and Separation Processes
  • Systems Modelling from Atoms to Processes


I joined the University of Edinburgh in 2020 as Chair in Thermodynamics of Materials and Processes after working 15 years at the University of Bologna, Italy‚ where I hold an Associate Professorship in Chemical Engineering.

My international experience includes research stays at the North Carolina State University (USA), National Technical University of Athens (Greece), Universidad Nacional del Sur (Argentina), University of Melbourne (Australia).

My work is focused on the study and development of materials, processes and simulation methods for fluid separations, CO2 capture, biofuels upgrading, water purification, packaging, biomedical processes.  

The research approach is problem-oriented and adopts a systematic strategy that encompasses experimental testing, molecular, macroscopic and multiscale modeling tools.  

Academic Qualifications: 

-PhD in Chemical Engineering, 2002, University of Bologna
-Master Degree in Chemical Engineering, 1998, University of Bologna

Professional Qualifications and Memberships: 

-Treasurer and Vice President, European Membrane Society Council, 2019-present
-Member of the Working Party on Thermodynamics and Transport Properties, European Federation of Chemical Engineers (EFCE) 

Research Interests: 

Evaluation of polymeric membranes performance in multicomponent conditions
Polymeric membranes are a sustainable alternative to traditional, energy-intensive separation methods in many applications such as gas separation and Carbon Capture. A precise evaluation of the membrane performance in realistic conditions and in the presence of impurities is required to cut the process costs and extend the membranes lifetime.  
One of the main issues is associated, especially in the process of natural gas and biogas purification, to the presence of CO2, which promotes membrane softening and exhibits a non-ideal behavior engaging competition with the other gases. Such aspects require tailored and time consuming experiments.  
In this activity, experimental data are collected with a sophisticated equipment which allows to monitor the behavior of binary and ternary mixtures in high performance membranes. The data are used to generate generalized relationships and provide validation to  predictive thermodynamic and molecular models which can extend the experimental results in wide operative ranges and offer a fundamental insight of the process.  
The results of such project will allow engineers to design and select more efficient membrane process conditions and materials, and expand the range of application of membrane technologies.  

Related Articles: 2020 2019  2019 (Open Access)  2017 2014  2014

Biodegradable materials and green solvents for use in separation applications:
this is a new line of research in which entirely bio renewable and biodegradable polymers, fully dissolvable in seawater, are tested for the gas separation performances.  
Membrane technology is a valid alternative to traditional gas separation processes and a promising solution for Carbon Capture. Even though membrane materials are usually polymer-based, end-of-life treatment planning seldom enters process design considerations.
Using degradable biopolymers could increase the sustainability of membrane technology, which is conquering market shares owing to its positive environmental impact. 
The ultimate purpose of this project is to promote a circular economy mindset through the analysis of potential applicability of bio-based polymers in typical industrial applications.
 Membranes are produced replacing traditional toxic solvents with greener ones, and the films obtained are tested for potential use in gas separation and CO2 capture applications. The activity developed covers: Optimization of the preparation protocol and solvent; measurement of gas solubility, permeability and selectivity of the membrane; molecular simulation of the polymeric materials and of the gas sorption and transport therein; evaluation of key structural parameters to improve separation performance.  

Development and testing of innovative materials for membrane separations  
New material concepts are studied to boost the transition to sustainable separation technologies.  
In one study polymeric nanofibers chemically functionalized to have active CO2 capturing ability are synthesized and processed into a compact form.
Evaluation of electrospun nanofibrous mats as materials for CO2 capture: A feasibility study on functionalized poly(acrylonitrile) (PAN)

Multiscale strategies for modeling separation materials
Sustainable separation processes involving solid selective materials, e.g. polymeric and nanostructured membranes, allow to consume less energy than solvent-based processes requiring thermal regeneration, or cryogenic ones.
The separation performance of separation materials can be evaluated with different simulation strategies, from the innovative macroscopic equations of state used for polymeric phases (e.g. SAFT and related ones) to atomistic methods (Molecular Dynamics and Montecarlo). Intermediate scale models are also available such as coarse grained and mesoscale techniques as well as computational fluid dynamics tools.
Multiple scale approaches can combine the computational efficiency of macroscopic methods with the accuracy and predictive power of atomistic ones, especially when complex materials such as those including crystalline structures and nanofillers with enhanced selective properties are concerned (e.g. graphene, MOFs etc.).
The separation of interest in this project is mainly CO2 capture and natural gas/biogas purification, but other processes such as water purification are not excluded a priori.
The modeling strategies developed within the project will be validated against experimental data.  
Modeling transport in mixed matrix membranes for efficient separations
In recent years a number of new materials has entered the picture into the membrane world: new high performance polymers, 2d nanomaterials like graphene, crystalline porous materials like Metal Organic Frameworks, etc. Due to polymer flexibility and processability, a feasible solution seems the one of incorporating variable percentages of such fillers in the polymer and produce thin films out of them.  
Models need to be adapted to accommodate increased complexity and to maximize predictive power while keeping the computational cost low.
Macroscopic, molecular as well as multiscale models are used to tackle this problem. Key parameters are identified that can account for the materials performance and guide the process design.

Development of multiscale models for semi crystalline and composite materials for Hydrogen handling 
This activity, in collaboration with the Dutch Polymer Institute and several companies, is devoted to developing hierarchical simulation strategies to predict the behavior of barrier materials in extreme conditions during H2 handling.  
The project develops an integrated simulation chain for the sorption and transport properties of high performance, multiphase materials, such as semi crystalline polymers or nanocomposites for challenging industrial applications. A Molecular Dynamics (MD) simulation of the phases is bridged with macroscopic methods in a hierarchical approach adopting key material parameters and producing structure-property correlations useful to guide the design and the optimization of such materials, as well as to reduce the number of experimental tests required. A comprehensive, dedicated experimental campaign is designed and performed to validate and integrate the simulation approach.    

Development of materials for sustainable hemodialysis processes:
Hemodialysis is a life-saving treatment which requires an exceptional amount of water. Ultrapure water is required to remove toxins from the blood of patients. The development of materials usable as membranes or adsorbent with purification ability for spent dialysate streams allows to reduce the amount of water required and to render the treatment available to more peopleand in remote places. See the preliminary results in this conference paper: Uremic toxins removal with mixed matrix membranes adsorbers (MMMAs)

Development of mixed matrix membranes for membrane separations  
In recent years a number of new materials has entered the picture into the membrane world: new high performance polymers, 2d nanomaterials like graphene, crystalline porous materials like Metal Organic Frameworks, etc. Due to polymer flexibility and processability, a feasible solution seems the one of incorporating variable percentages of such fillers in the polymer and produce thin films out of them.  
The activity regards the addition of graphene and graphene oxide to polymers, as well as the addition of Zeolite and ZIF-8. The aim is to provide emerging separation processes, like CO2 capture, with improved materials and possibly provide also an explanation to the observed behavior with the use of models.  
Related papers :
-Enhancing the separation performance of glassy PPO with the addition of a molecular sieve (ZIF-8): Gas transport at various temperatures 2020  
-Reducing ageing of thin PTMSP films by incorporating graphene and graphene oxide: Effect of thickness, gas type and temperature 2018
-Permeability and selectivity of PPO/graphene composites as mixed matrix membranes for CO2 capture and gas separation 2018
-Effect of relative humidity on the gas transport properties of zeolite A/PTMSP mixed matrix membranes
-Effect of Graphene and Graphene Oxide Nanoplatelets on the Gas Permselectivity and Aging Behavior of Poly(trimethylsilyl propyne) (PTMSP) 2015

Further Information: 

-Member of the Editorial Board of Membranes

-Check the Special Issue "Gas Transport in Glassy Polymers"

-Watch my webinar “Membranes for CO2 Capture: Thermodynamic aspects” given during the EFCE Spotlight Talks, December 3rd 2020.  Organized by the European Federation of Chemical Engineers.