Molecular simulations, multi-scale modeling, catalysts, soft-condensed matter, biological membranes, clays
Since the early days of molecular simulations computers have become 10 orders of magnitude more efficient. This, in addition, to even more impressive developments algorithms allow us to obtain unique insights in the molecular behavior of many systems of scientific and technological interest. A central theme in our research is trying to understand how the environment influences the properties of these systems of interest.
Experimentally it is very difficult to obtain information on molecules adsorbed in the nano-pores of a zeolite. From a scientific point of view it is important to understand how the environment is influencing the properties of these molecules. For these applications we have developed accurate models of the interactions between the molecules that allow us to mimic the experimental situation and to predict experimental properties, like, diffusion coefficients or adsorption isotherms. As the majority of the constituents of many everyday materials, from gasoline to a plastic PET bottle, have seen the inside of a zeolite catalyst, providing these molecular insights is not only of scientific importance.
Proteins or peptides in a membrane have a very different environment from proteins in the cell. To understand how proteins interact in a membrane, multi-scale computational approaches are developed that allow us to study the effects of changes in the membrane structure on the collective behavior of these molecules.
MSc (1987) Chemical Engineering-Delft University of Technology, The Netherlands
MSc (1988) Physics-Delft University of Technology, The Netherlands
PhD (1990) Chemistry- Utrecht University, The Netherlands
1987-1997 (Senior) Research Physicist - Royal Dutch Shell Laboratories, Amsterdam, The Netherlands
1997-2007 Professor of Computational Chemistry University of Amsterdam, The Netherlands
2004-present Director of the European Center of Atomic and Molecular Computations (CECAM) Lyon, France
1997 Gold Medal of the Royal Dutch Chemical Society
1998 Dutch Research Council PIONIER grant award
2006 Marie Cure Excellence Grant of the European Community
Some Recent Publications
1. L.-C. Lin, A. H. Berger, R. L. Martin, J. Kim, J. A. Swisher, K. Jariwala, C. H. Rycroft, A. S. Bhown, M. W. Deem, M. Haranczyk, and B. Smit, In silico screening of carbon-capture materials Nat Mater 11 (7), 633 (2012) http://dx.doi.org/10.1038/nmat3336
2. R. Poloni, B. Smit, and J. B. Neaton, Ligand-Assisted Enhancement of CO2 Capture in Metal-Organic Frameworks J. Am. Chem. Soc. 134 (15), 6714 (2012) http://dx.doi.org/10.1021/ja2118943
3. D. M. D'Alessandro, B. Smit, and J. R. Long, Carbon Dioxide Capture: Prospects for New Materials Angew. Chem.-Int. Edit. 49 (35), 6058 (2010) http://dx.doi.org/10.1002/anie.201000431
4. F. de Meyer and B. Smit, Effect of cholesterol on the structure of a phospholipid bilayer Proc Natl Acad Sci USA 106 (10), 3654 (2009) http://dx.doi.org/10.1073/pnas.0809959106
5. B. Smit and T. L. M. Maesen, Towards a molecular understanding of shape selectivity Nature 451 (7179), 671 (2008) http://dx.doi.org/10.1038/nature06552