August 2025

• Simone Gnaccarini has completed his Visiting Master Project in our group. Simone, a MEng student at the University of Bologna,  has worked on the novel Moisture-Driven Direct Air capture process with anion-exchange membranes. Well done Simone!
• Muyu Ni has completed her MSc dissertation project in our group. Muyu, a MSc ACE student, has been wotking on the characterisation of the gas permeation properties of novel composite films based on polymers and biochar filler particles. Thank you Muyu!

July 2025

• Hasan Ismaeel succesfully passed his Viva with a PhD thesis entitled "Advancing The Thermodynamic Modeling of Fluid Sorption in Glassy Polymers via Equations of State and Machine Learning". Congratulations Hasan!
• Our Review paper, co-authored with Maryam Zarghami, entitled "Machine learning-driven computational screening of covalent organic frameworks for gas separation applications" has been published OPEN ACCESS on Separation and Purification Technology. Download it for free!  
• Ievgen Nykytiuk has joined our group as Research Assistant to work on the REDIAL Project. He will be testing urea adsorption levels in different COF materials. Welcome back Ievgen!

• RSE-funded project "Advancing materials for the energy transition with molecular precision synthesis and in silico design", has been approved ! The project, funded under the Scotland-Lower Saxony Research & Innovation Scheme, will foster our collaboration with prof. Michael Fischlschweiger, of TU CLausthal, on the precise design of barrier materials used in the hydrogen supply chain. The Co-PI is Dr. Eleonora Ricci. (2025-2026)

June 2025

• Prof. De Angelis gave her inaugural lecture "How molecules and computers hold the key to our sustainable future". The lecture is now available to view with subtitles and video editing at this link .
  
• Check out our brand new paper entitled "Assessment of Anion-Exchange Membranes for CO2 Capture Processes: A Focus on Fumasep^® and Sustainion ^®"  published OPEN ACCESS on Polymers, with Kseniya Papchenko and Sandra Kentish. We inspected the gas transport properties of high performance anion exchange membranes to assess their potential in CO₂ capture processes. 
• Prof. De Angelis gave a talk at the 1st International Conference on Sustainable Chemistry for Net Zero, in Saint Andrews, Scotland, entitled "Accurate design of materials for net zero via multiscale modelling and machine learning". What a nice conference in one of the most beautiful cities in Scotland and what a lively community of scientists.
• A perspective paper about the role of Thermodynamics in the Pharmaceutical Industry has just been published "The thermodynamic pharma challenge: A cross-cutting perspective" on the European Journal of Pharmaceutical Sciences. Features a group of outstanding authors from around Europe.
• Prof. De Angelis and Dr. Ricci attended the DPI Annual Review meeting in Eindhoven, NL. This was the occasion to present the first results of the project named "CHARMPOL"  Characterization and Modeling of high-performance polymers for gas barrier applications, with the University of Bologna as international partner. Useful and well attended as usual, with many industrial partners to talk to. 

May 2025

• The project "A novel method to produce hydrogen (H2) involving the simultaneous permanent storage of carbon dioxide (CO₂)", has been approved ! The project, funded by the  Edinburgh Research Partnership in Engineering (ERPE) is in collaboration with prof. Raffaella OCONE, of Heriot-Watt University.The project will study the feasibility of the production of orange H₂ as a sustainable energy vector. We will undertake a techno-economic analysis (TEA) including orange H₂ production and in situ separation.

• Prof. De Angelis gave a Plenary Lecture at the PPEPPD 2025 Conference in Bad Gogging, Germany, entitled "Thermodynamics of polymeric materials for the energy transition". What a nicely organised event with many thermodynamicists from all over the world! 

•  A new preprint is published open access "Assessment of Anion-Exchange Membranes for CO2 Capture Processes: A Focus on Fumasep^® and Sustainion"  in collaboration with the University of Melbourne.

April 2025

• Prof. De Angelis attended the ChemEngDayUK conference in Sheffield, with a presentation entitled "Screening nanomaterials for sustainable and wearable hemodialysis via molecular simulations and machine learning". Spotlessly organised by the Chem Eng colleagues in Sheffield and a very cozy atmosphere.
• Prof. De Angelis presented at the 6th Manchester Multiscale Conference a work entitled "Multiscale and machine learning-assisted models for the design of materials supporting net zero, energy transition, and circular economy". Check the programme here.

March 2025

• Thomas Fabiani successfully passed his Ph D Viva with Minor corrections! Congratulations Dr. Fabiani for your excellent thesis entitled "Transforming hemodialysis with new materials: an experimental and modelling approach"
• A new paper "Modelling Gas Transport in Multiphasic Materials: Application to Semicrystalline Membranes" has been published OPEN ACCESS and featured on the cover of Membranes. 
• A new paper "A second-order Dry Glass Reference Perturbation Theory for modeling sorption in glassy polymers: applications to systems containing light gases, alcohols, and water vapor" has been published OPEN ACCESS on Fluid Phase Equilibria. 
• Prof. De Angelis gave an invited talk at the workshop organised by the University of Warwick "Polymers & Composites for Hydrogen Economy"

February 2025

• Our paper entitled "Chemical engineering contribution to hemodialysis innovation: achieving the wearable artificial kidneys with nanomaterial-based dialysate regeneration" has been published on Physical Sciences Reviews, 2025.
• Prof. De Angelis gave a talk entitled "Developing new multiscale models leveraging ML to advance the understanding of fluid transport in polymers" at the Scottish Soft Matter Workshop hosted by the Higgs Centre for Theoretical Physics in Edinburgh

January 2025

• Prof. De Angelis joins the Editorial Board of Fluid Phase Equilibria 
• Our review paper entitled "Sorbent-based dialysate regeneration for the wearable artificial kidney: Advancing material innovation via experimental and computational studies" has been published OPEN ACCESS on Separation & Purification Technology (Volume 360, Part 1, 8 July 2025, 130776)
• December 2024: that's a wrap!
• as the year comes to an end, we would like to reflect on some important achievements of 2024
• - 1 PhD awarded (Kseniya Papchenko, January)
• - 2 new members of the Group: Maryam (Postdoc, Redial Grant) and Xiao XIang (PhD student, working on novel biopolymers)
• - 1 successful conference with more than 200 delegates organised by our Group (ESAT 2024) with a FPE special issue associated
• - 3 large research proposal submitted 
• - 1 Research Project awarded (DPI CHARMPOL)
• - 1 PhD Scolarship awarded in the AI4BIOI CDT
• - 3 poster awards 
• - 7 peer-reviewed papers published
• - 1 Summer Research Intern (Ievgen Nykytiuk)
• - 2 Visiting Research students from Europe (Lorenzo Merlonghi and Camille Pelgrin) 
• - 1 Visiting Professor from Australia (Sandra Kentish, University of Melbourne)
• - 3 seminars given at IMP, Edinburgh, Exxon Mobil, USA and University of Strathclyde, Glasgow
• - Several Conferences attended (Chemeng UK, Material Research Exchange, London, ESAT, Edinburgh, Euromembrane, Prague, High Polymers, Pott Shrigley, Thermodynamics, Delft, Driving Discoveries, Nottingham, DPI annual meeting, Eindhoven)
•  
• Congratulations to everyone!
• - October 2024:
• two new Open Access papers published in the Journal of Hydrogen Energy and Polymers Journal, respectively. Check them out:
• 1) An experimental study of hydrogen sorption and permeation in high-performance polyamides, International Journal of Hydrogen Energy, 2024, 88, pp. 1463–1473, https://doi.org/10.1016/j.ijhydene.2024.09.053
• 2) Modelling Across Multiple Scales to Design Biopolymer Membranes for Sustainable Gas Separations: 2-Multiscale Approach ; https://doi.org/10.3390/polym16192776
• Xiao Xiang joins the SusProM group as PhD student to develop a project around "Development of biodegradable materials for packaging and membrane separations"
• Prof. De Angelis enters the Steering Group of the newly formed Henry Royce's Institute Modelling and Simulation Research Area https://www.royce.ac.uk/research-areas/modelling-and-simulation/
• A new fully funded PhD scholarship is available entitled "Addressing patient mortality in hemodialysis via AI applied to metabolomics and material science" within UKRI Artificial Intelligence Centre for Doctoral Training in Biomedical Innovation 
• Studentships are fully funded for 4 years, covering stipend and fees for both home and international students. Each studentship comes with a high-spec laptop and £8,000 allowance for travel and research costs. There is also an option to apply for additional CDT funding to cover computing costs and evaluation experiments.
• The CDT programme is a PhD with integrated study: alongside their PhD research, students are expected to complete 180 taught credits and engage with training and development opportunities provided by the CDT.
• The  project descritpion can be found here: https://www.ai4biomed.io/research/projects-2025/#cmsm
• And the application (Deadline 20 January 2025) can be found here: https://www.ai4biomed.io/how-to-apply/
• - September 2024: the REDIAL project wins the Best Poster Award at the Driving Discoveries event organised by Kidney Reserach UK in Nottingham, 4-5 September 2024. Congratulations !
• - June 2024: Hasan Ismaeel wins the Helmut Knapp Best Poster Award for the paper entitled "Modelling Gas and Vapor Sorption in Copolymer Membranes: A Predictive Approach Using PC-SAFT & the Dry Glass Reference Perturbation Theory". Congratulations Hasan!
• - June 2024:  ESAT 2024 conference hosted by our group is now over, it was a big success with delegates from the 5 continents. 
• - May 2024: Grazia De Angelis gives a webinar entitled "Fundamentals of fluid sorption and transport in solid materials with application to gas separation, hydrogen handling, packaging and water purification" to the researchers of ExxonMobil, USA.
• -April 2024: Kseniya Papchenko wins the Best Poster Award at the Materials Research Exchange in London
• -April 2024: Our review paper "Exploring the membrane-based separation of CO₂/CO mixtures for CO2 capture and utilisation processes: Challenges and opportunities" has been published Open Access on Separation and Purification Technology. Enjoy it!
• -March 2024: Our new paper "Molecular Simulations of Hydrogen Sorption in Semicrystalline High-Density Polyethylene: The Impact of the Surface Fraction of Tie-Chains" has been published Open Access on Journal of Physical Chemistry B. Enjoy it!
• -February 2024:  Kseniya Papchenko succesfully completed her PhD on "Development and Modelling of Sustainable Polymer-based Membranes for Gas Separation and Packaging" Congratulations Kseniya!
• -January 2024: our newPostdoc Maryam Zarghami joined the group to work on the Redial project!
• -November 2023: our new paper "Estimating Gas Sorption in Polymeric Membranes from the Molecular Structure: A Machine Learning Based Group Contribution Method For The Non- Equilibrium Lattice Fluid Model (ML-GC-NELF)" is published on Journal of Membrane Science open access. https://doi.org/10.1016/j.memsci.2023.122220
• -October 2023: REDIAL project was on the news! 
• BBC Scotland;  The Herald; Renal Interventions; Kidney Research UK
•   
• -September 2023: our new paper "In silico screening of nanoporous materials for urea removal in hemodialysis applications" is published on PCCP open access. https://pubmed.ncbi.nlm.nih.gov/37655458/
• -June 2023: PhD Student Thomas Fabiani wins third prize as the best Presentation at the Fluid Separation IChemE event in Lancaster, with a work entitled "In Silico Approach for Screening of Nanoporous Materials for Urea Adsorption in Hemodialysis Application". Congratulation Thomas!
• -Apr 2023: the project entitled "Redefining hemodialysis with data-driven materials innovation: towards miniaturization and the wearable artificial kidney ", ref: KS_RP_012_20221129  has been approved for funding by Kideny Research UK (£ 180,644.56). The PI is prof. Grazia De Angelis and the co-Is are dr. Simone Dimartino from the Institute of Bioengineering and prof. Sotirios Tsaftaris from the Institute of Digital Communications. The program will last 2 years and will study, using AI and molecular simulation techniques, optimal materials for the removal of uremic toxins from dialysate streams with the aim of developing wearable dialysis. 
• -April 2023: a new Open Access paper published on Polymers ! "Modelling across Multiple Scales to Design Biopolymer Membranes for Sustainable Gas Separations: 1—Atomistic Approach" Polymers 2023, Volume 15, Issue 7, 1805, by K. Papchenko, E.Ricci, M.G. De Angelis, a fresh insight based on Molecular Simulation of the gas separation properties of biopolymers (polyhydroxyalkanoates). Download it for free at 10.3390/polym15071805
• -March 2023: PhD student Kseniya Papchenko wins the best Flash Poster Presentation award at ChemEngDayUK 2023 hosted by Queens's University Belfast. Kseniya works on new biodegradable materials for packaging and membrane separations, an important research for shaping a sustainable future. Linkedin post 
• -March 2023: New OPEN ACCESS publication "Multi-scale modeling of gas solubility in semi-crystalline polymers: bridging Molecular Dynamics with Lattice Fluid Theory"  https://doi.org/10.1016/j.fluid.2023.113798 !  Another step towards the understanding of gas sorption in semicrystalline material, so relevant for hydrogen handling and confinement  https://lnkd.in/eqhYHNb4