Johannes (Hans) G.E.M. Fraaije
Professor of Physical chemistry
Prof. Dr. Ir. Johannes G.E.M. (Hans) Fraaije is Professor of Physical Chemistry at the Leiden Institute of Chemistry.
Virtual screening of novel materials by data-driven or physics-based modeling is a crucial enabler of digitalization in the chemical industries. In close cooperation with the industry, I study the fundamentals of integrating all components of the modeling toolbox: Artificial Intelligence, chemical informatics, thermodynamics, quantum chemistry, and mechanics.
Johannes (Hans) G.E.M. Fraaije (Ph.D., Wageningen University, 1987) started his career as a postdoc in the laboratory of Nobel Laureate P.G. de Gennes at the Collège de France (Paris), then took a research position in the department of Applied Mathematics (Akzo Corporate Research). After a commercial role within Akzo, he moved back to the academic world. In 1999 he became a full professor at Leiden University.
What I do
I enjoy working with the industry.
In 1990 I invented the ‘Mesodyn’ algorithm to describe the morphology of polymer mixtures. Mesodyn is distributed commercially by Biovia (Dassault Systèmes) and its predecessors since 1997.
In 1999 I founded my own modeling company, now known as Culgi B.V. The idea is this: to integrate all modeling algorithms in one unifying language.
When working in the industry, one may encounter a wide variety of materials.
Challenges could be: finding a better mesoscopic structure for a battery, a more effective chemical mixture for oil recovery, a more sustainable polymer material, a controlled release agent for anti-cancer medicine, a more effective robot-assisted chemical synthesis route, etcetera. There are thousands of such problems.
To make the modeling of all those systems possible, I realized that we need a new type of language that is easy to learn, controlled, and bullet-proof. My ambition is to make modeling as easy as speaking your mother tongue by a scripting language embedded in a graphical environment.
To achieve this, we need to integrate everything we can think of: Artificial Intelligence (or general statistical correlation methods), chemical informatics, quantum chemistry, molecular dynamics, coarse-grained modeling, chemical thermodynamics, and mechanics, and on top of all that: a vision how people can be happier by making and using models.
A particular topic that interests me most is a hybrid artificial intelligence – physics-based modeling system with applications in the automatic de- and re-composition of chemicals.
It is great fun to work on everything together at the same time: language, fundamental science, business. What more could one want?
Culgi B.V. is sponsored by the industry and European Union grants (see the Culgi website for more information).
Since October 30, 2020, Culgi B.V. is part of Siemens Digital Industries Software. I am on leave from Leiden University to advise Siemens while maintaining my position as Professor of Physical Chemistry at the Leiden Institute of Chemistry. I strive to connect public and private activities in Artificial Intelligence and physics-based modeling, especially concerning the societal relevance and acceptance of modeling.
Artificial Intelligence is an emerging focal point at Leiden University crossing the borders of the disciplinary institutes and faculties, connecting the life sciences, law, and language.
- Fraaije J.G.E.M., Male J. van, Becherer P. & Serral Garcia R. (2016), Coarse-Grained Models for Automated Fragmentation and Parameterization of Molecular Databases, Journal of Chemical Information and Modeling 56(12): 2361–2377.
- Sweere A.J.M. & Fraaije J.G.E.M. (2015), Force Field Based Quasi Chemical Method for Rapid Evaluation of Binary Phase Diagrams, Journal of Physical Chemistry B 119(44): 14200-14209.
- Sevink G.J.A. & Fraaije J.G.E.M. (2014), Efficient solvent-free dissipative particle dynamics for lipid bilayers, Soft Matter 10: 5129-5146.
- Wuister SF, Ambesi D, Druzhinina TS, Peeters E, Finders J, Wolterink JK & Fraaije JGEM (2014), Fundamental study of placement errors in directed self-assembly, J. of Micro-Nanolithography MEMS and MOEMS 13(3): 033005.
- Boots H, de Ruiter JM, Thanh Trung N, Brizard A, Peeters E, Wuister SF, Druzhinina TS, Wolterink JK & Fraaije JGEM (2014), Pitch variations of self-assembled cylindrical block copolymers in lithographically defined trenches, J. of Micro-Nanolithography MEMS and MOEMS 13(3): 033015.
- Ploshnik Elina, Langner Karol M., Halevi Amit, Ben-Lulu Meirav, Mueller Axel H. E., Fraaije Johannes G. E. M., Sevink G. J. Agur & Shenhar Roy (2013), Hierarchical Structuring in Block Copolymer Nanocomposites through Two Phase-Separation Processes Operating on Different Time Scales, Advanced Functional Materials 23(34): 4215-4226.
- Fraaije Johannes G. E. M., Tandon Kunj, Jain Shekhar, Handgraaf Jan-Willem & Buijse Marten (2013), Method of Moments for Computational Microemulsion Analysis and Prediction in Tertiary Oil Recovery, LANGMUIR 29(7): 2136-2151.
- Sevink G.J.A., Charlaganov M. & Fraaije J.G.E.M. (2013), Coarse-grained hybrid simulation of liposomes, Soft Matter 9: 2816-2831.
- Fraaije J.G.E.M., Nath S. & Handgraaf J.W. (2013), Fundamentals of the thermodynamics of extremely heterodisperse aggregates with application in biomaterials (lignine), crude oil, and biosphere. In: Castaner R., Navarro E. (Eds.) Drugs of the Future. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY no. 38: ACS. 711.
- Handgraaf, J.W., Gracia, R.S., Nath, S.K., Chen, Z., Chou, S.H., Ross, R.B., Schultz, N.E., Fraaije & J. (2011), A Multiscale Modeling Protocol To Generate Realistic Polymer Surfaces, MACROMOLECULES 44(4): 1053-1061.
- Fraaije J.G.E.M., Nath S.K., Remerie K. & Groenewold J. (2011), Phase Evolution Theory for Polymer Blends with Extreme Chemical Dispersity: Parameterization of DDFT Simulations and Application to Poly(propylene) Impact Copolymers, Macromolecular Theory and Simulations 20: 133-145.
- Chau C.D., Sevink G.J.A. & Fraaije J.G.E.M. (2011), Stochastic quasi-Newton method: Application to minimal model for proteins, Physical Review E 83(1): 016701.
- Marsden H.R., Fraaije J.G.E.M. & Kros A. (2010), Introducing Quadrupole Interactions into the Peptide Design Toolkit, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH 49(46): 8570-8572.
- Chau C.D., Sevink G.J.A. & Fraaije J.G.E.M. (2010), Stochastic quasi-Newton molecular simulations, Physical Review E 82(2): 026705.
- Chau C.D., Sevink G.J.A. & Fraaije J.G.E.M. (2008), Improved configuration space sampling: Langevin dynamics with alternative mobility, Journal of Chemical Physics 128(24): 244110.
- Kyrylyuk A. & Fraaije J.G.E.M. (2006), Electric field versus surface alignment in confined films of a diblock copolymer melt, Journal of Chemical Physics 125(16).
- Fraaije J.G.E.M., Sluis C.A. van, Kros A., Zvelindovsky A.V. & Sevink G.J.A. (2005), Design of chimaeric polymersomes, Faraday Discussions 128: 1-7.
- Kyrylyuk A., Case F.H. & Fraaije J.G.E.M. (2005), Property prediction and hybrid modeling for combinatorial materials, QSAR & Combinatorial Science 24(1): 131-137.
- Lyakhova K., Zvelindovsky A.V., Sevink G.J.A. & Fraaije J.G.E.M. (2003), Inverse mapping of block copolymer morphologies, Journal of Chemical Physics 118(18): 8456-8459.
- Hamm M., Goldbeck-Wood G., Zvelindovsky A.V. & Fraaije J.G.E.M. (2003), Microstructure of nematic amorphous block copolymers: dependence on the nematic volume fraction, Journal of Chemical Physics 118: 9401-9419.
- Fraaije J.G.E.M. & Sevink G.J.A. (2003), Model for pattern formation in polymer sufactant nanogels, Macromolecules 36(21): 7891-1793.
- Kyrylyuk A., Sevink G.J.A., Zvelindovsky A.V. & Fraaije J.G.E.M. (2003), Simulatons of electric field induced lamellar alignment in block copolymers in the presence of selective electrodes, Macromolecular Theory and Simulations 12(7): 508-511.
- Morozov A. & Fraaije J.G.E.M. (2002), Orientations of the lamellar phase of block copolymer melts under oscillatory shear flow, Physical Review E 65(31803).
- Michielsen K.F.L., DeRaedt H. & Fraaije J.G.E.M. (2000), General morphology descriptions for structural complex systems, Progressive Theoretical Physics 138: 543-548.
- Fraaije J.G.E.M., Zvelindovsky A.V., Sevink G.J.A. & Maurits N.M. (2000), Modulated self-organization in complex amphiphilic systems, Molecular Simulation 25: 131-144.
- Sevink G.J.A., Zvelindovsky A.V. & Fraaije J.G.E.M. (2000), Modulated self-organization in complex amphiphilic systems, Progress of Theoretical Physics 138: 320-329.
- Mozorov A., Zvelindovsky A.V. & Fraaije J.G.E.M. (2000), Shear induced phase transformations in copolymer melts, Physical Review A 61: 4125-4132.
- Zvelindovskyi A.V., Sevink G.J.A. & Fraaije J.G.E.M. (2000), Shear-induced transitions in a tenary polymeric system, Physical Review E 62: R3063-R3066.
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