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Associate Professor, Engineering Thermodynamics
Department of Process & Energy,
Faculty of Mechanical Engineering,
Delft University of Technology.
Before joining TU Delft, I worked as a postdoc on molecular modeling of chemical mixtures relevant to CCUS processes under the supervision of Prof. Ioannis Economou (Chem. Eng. TAMUQ, Qatar) and Prof. Athanassios Panagiotopoulos (Chem. Eng. Princeton, USA). In 2013, I obtained a PhD in Physical Chemistry of Polymers from UOI, Greece (supervisor Prof. Costas Vlahos). In 2008, I graduated with an Engineering Diploma in Materials Engineering from the same university. My academic family tree can be seen here.
My research and teaching activities focus on the application of molecular thermodynamics to Process & Energy Engineering with a vision to accelerate the transition to a more sustainable future. I currently focus on two research lines: (i) I investigate hydrogen storage, purification and transportation, and environmentally-friendly solvents for carbon dioxide capture and utilization. (ii) I work towards designing sustainable adsorbents for the removal of contaminants from water. My work requires large-scale high-performance computing and involves a number of powerful molecular simulation methods such as on-the-fly calculations of thermodynamic and transport properties of fluids using molecular dynamics, and phase-, adsorption- and reaction-equilibria using advanced Monte Carlo sampling. My research aims to provide insight at both the fundamental and the application level. To achieve this, I collaborate with partners such as TotalEnergies, Cyclopure, Waternet, Witteveen & Bos, HyET Hydrogen, XiNTC, TNO, DMT Environmental Tech, and various universities and research institutes around the world.
Building 34K - Office 0.250
Leeghwaterstraat 39
2628CB Delft
The Netherlands
[email protected]
- December 17: Timman van Oevern succefully defended his MSc Timman van Oeveren's succesfully LCA of H2 liquifaction and he is now an I.r! Congrats!
- November 26: Two new papers out by the amazing Fengyi Mi! Molecular Insights into Hybrid CH4 Physisorption-Hydrate Formation in Spiral Halloysite Nanotubes: Implications for Energy Storage, and Novel pseudo-hexagonal montmorillonite model and microsecond MD simulations of hydrate formation in mixed clay sediments with surface defects
- October 31: New paper in ACS AMI in collaboration with Greg Chung: Computational Exploration of Adsorption-Based Hydrogen Storage in Mg-Alkoxide Functionalized Covalent-Organic Frameworks (COFs): Force-Field and Machine Learning Models.
- October 25: New paper by Fengyi in JPCC: Molecular Insights into the Microscopic Behavior of CO2 Hydrates in Oceanic Sediments: Implications for Carbon Sequestration.
- October 1, 2024: Dimitris Mintsis graduated with a grade of 9. Another engineer was made!
- September 20: Mert succesfully defended his PhD "Molecular Simulations of Acid Gas Absorption into Aqueous Solvents", and is now a Dr.!!!
- September 4-6: We hosted the historic "Thermodynamics" conference (28th edition) in Delft: 140 participants from more than 20 countries, and more than 30 universities and institutes.
- August 2, 2024: New paper by Parsa Habibi in JCP: Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study.
- July 29, 2024: Debdutta Chatterjee graduated with a grade of 9 and Cum Laude!!!
- May 31, 2024: New paper by Thejas in Industrial & Engineering Chemistry Research: Mutual Diffusivities of Mixtures of Carbon Dioxide and Hydrogen and Their Solubilities in Brine: Insight from Molecular Simulations.
- April 19, 2024: New paper by Sebastian Price: Ultrasound enhanced diffusion in hydrogels: An experimental and non-equilibrium molecular dynamics study.
- April 18, 2024: New paper by Parsa in JPC Letters out! Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields.
- April 12, 2024: Hugo completed his MSc on the "Use of green hydrogen and sustainable carburization to Fe3C for the direct reduction of iron ore pellets" with us and TATA Steel NL. Many congratulations.
- March 28, 2024: New paper by Mert: Scaling towards the critical point in the combined reaction/Gibbs ensemble.
- March 20, 2024: New review paper out: Diffusivity of CO2 in H2O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement.
- March 11, 2024: We had the kick-off meeting of the SYROP project! We are going to design novel, efficient, and sustainable adsorbents to clean water from PFAS along with our partners
- January 25, 2024: New paper by Silvia Lasala and a dream team of themodynamics' researchers: Application of thermodynamics at different scales to describe the behaviour of fast reacting binary mixtures in vapour-liquid equilibrium.
- December 21, 2023: New paper in JCTC by Thejas: Calculating Thermodynamic Factors for Diffusion Using the Continuous Fractional Component Monte Carlo Method.
- November 28, 2023: New paper in Energy by Bin Fang: Microscopic insights into poly- and mono-crystalline methane hydrate dissociation in Na-montmorillonite pores at static and dynamic fluid conditions.
- November 3, 2023: The group will be attending the 2023 AIChE Annual Meeting in Orlando, FL!
- October 28, 2023: New paper by Lili in Construction and Building Materials: Water diffusion mechanisms in bitumen studied through molecular dynamics simulations. This is the first fruit from our collaboration with the Pavement Engineering group in CiTG.
- August 28, 2023: Two more engineers were made today: Jelle Lagerweij with Cum Laude 9.5 (Quantum to Transport: Modeling Transport Properties of Aqueous Potassium Hydroxide by Machine Learning Molecular Force Fields from Quantum Mechanics) and Camiel Grevet (Engineering Design of a Modular Hydrogen Production System). Very proud!
- August 18, 2023: Many congratulations to Jose for succesfully defending his MSc thesis "Design of Non-Flow Hydrogen Storage for Long-Distance Maritime Applications"!!!
- August 2023: New paper in Soft Matter on lipid droplets in collaboration with WUR's Costas Nikiforidis: The dilatable membrane of oleosomes (lipid droplets) allows their in vitro resizing and triggered release of lipids.
- August 2023: Multiple new papers out: Thermodynamic and Transport Properties of H2/H2O/NaB(OH)4 Mixtures Using the Delft Force Field (DFF/B(OH)4–), Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property, Densities, viscosities, and diffusivities of loaded and unloaded aqueous CO2/H2S/MDEA mixtures: A molecular dynamics simulation study.
- July 2023: New paper in Polymers: Chemical Feedback in Templated Reaction-Assembly of Polyelectrolyte Complex Micelles: A Molecular Simulation Study of the Kinetics and Clustering.
- July 2023: The new paper by Bin Fang in JCED is chosen as ACS Editors' Choice: Solubilities and Self-Diffusion Coefficients of Light n-Alkanes in NaCl Solutions at the Temperature Range (278.15–308.15) K and Pressure Range (1–300) bar and Thermodynamics Properties of Their Corresponding Hydrates at (150–290) K and (1–7000) bar.
- July 2023: Welcome to Dimitris Mintsis who joined the group for his MSc thesis in collaboration with TATA STEEL.
- June 2023: Jelle received the best pitch/poster price for the Honours projects in our entire faculty!!! Many congrats!
- June 2023: Hugo van Leeuwen has joined the group for this MSc thesis with TATA STEEL.
- June 2023: New paper in Int. J. Hydrogen Energy: Transient modelling of a multi-cell alkaline electrolyzer for gas crossover and safe system operation.
- May 2023: Otto received the prestigious Young Researcher Award at the PPEPPD 2024 conference in Tarragona, Spain!
- April 2023: New paper by Mert in JCTC: Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software.
- April 2023: Otto was mentioned in the news of the Faculty.
- March 2023: Otto has been awarded an NWO OTP grant of 1 million euros to study cyclodextrin-based adsorbents for the removal of PFAS and other micropollutants in water. More details to follow!
- March 2023: New paper in Fuel from Bin Fang is out: Effects of nanobubbles on methane hydrate dissociation: A molecular simulation study.
- First paper of 2023 is out: Interfacial Tensions, Solubilities, and Transport Properties of the H2/ H2O/NaCl System: A Molecular Simulation Study.
- December 2022: Casper succesfully defended his MSc! Congrats.
- November 2022: 3 new papers out!!! Electrochemical Reduction of CO2 to Oxalic Acid: Experiments, Process Modeling, and Economics, A New Force Field for OH– for Computing Thermodynamic and Transport Properties of H2 and O2 in Aqueous NaOH and KOH Solutions, Solubility of CO2 in Aqueous Formic Acid Solutions and the Effect of NaCl Addition: A Molecular Simulation Study.
- November 2022: Welcome to new MSc student Camiel Grevet!
- September 2022: A warm welcome to the new MSc students Jose and Jelle.
- September 2022: Our review paper A review on nature-inspired gating membranes: from concept to design and applications is accepted in Journal of Chemical Physics.
- August 2022: Two papers accepted in Fluid Phase Equilibria: Is Stokes-Einstein relation valid for the description of intra-diffusivity of hydrogen and oxygen in liquid water? and Transport Properties of Mixtures of Acid Gases with Aqueous Monoethanolamine Solutions: A Molecular Dynamics Study.
- July 30th: Our new paper Hydrogen dissociation in Li-decorated borophene and borophene hydride: An ab-initio study in Applied Surface Science is now online.
- June 13th: Mate succesfully defended his PhD "Molecular simulation of nanoporous materials: Application to metal organic frameworks, zeolites, and cyclodextrins", and is now a Dr. Congrats!
- May 30th: Today Hirad succesfully defended his PhD "Molecular simulation of Deep Eutectic Solvents" and is officially a Dr!!! Many congrats Hirad.
- May 6th: Our new paper Solubilities and Transport Properties of CO2, Oxalic Acid, and Formic Acid in Mixed Solvents Composed of Deep Eutectic Solvents, Methanol, and Propylene Carbonate in the Journal of Physical Chemistry B is now online.
- May 4th: Our new paper Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics in the Journal of Physical Chemistry C is now online.
- April 19th: The "Introduction to Molecular Simulation" course is starting today (Brightspace page).
- April 2022: The Mechanical Engineering of TU Delft is ranked 4th according to the 2021 QS Rankings. More details here (for TU Delft employees).
- February 2022: Welcome to the group Casper!
- September 2021: Otto is featured as an Emerging Investigator in the Journal of Chemical Physics with the article Vapor pressures and vapor phase compositions of choline chloride urea and choline chloride ethylene glycol deep eutectic solvents from molecular simulation, which is also featured as an Editor's pick. Short story here.
- July 2021: Our article on the diffusivities of hydrogen and oxygen in water is selected as Editor's choice in ACS Journal of Chemical and Engineering Data.
- March 2021: Our article on the thermodynamic properties of compressed hydrogen/water mixtures is selected as Editor's choice in ACS Journal of Chemical and Engineering Data.
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