Nanomaterial Modeling












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            * Nanomaterial Modeling
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            The Group of Nanomaterial Modeling, a part of the Department of Physical and Macromolecula

            focuses on the development and applications of computational methods for the investigation
            chemical properties of novel nanomaterials.
            It employs a variety of models and methods, including ab initio methods for the accurate d

            electronic structure as well as methods of statistical thermodynamics which allow for simu
            molecular ensembles. In close collaboration with experimental researchers, the group’s res
            on modeling of microporous aluminosilicates, carbon nanomaterials, polymers, and metal?org

            The research topics of the group include the structure and properties of new microporous m
            for adsorption and catalysis, properties of metal nanocatalysts on supports (carbon or sil

            properties of these supports, structure and properties of polymeric materials, in particul
            polyelectrolytes for environmental applications. In addition to theoretical description of
            existing materials also materials that have not been prepared yet are computationally inve

            aim of the research is to gain an increased understanding of physical and chemical propert
            catalysis) of nanomaterials ranging from the atomic?scale up to the supramolecular level. 
            research carried out in close collaboration with experimental groups heads towards the syn

            materials with designed properties for specific applications.




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            * Selected outputs

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            • Wieslaw J. Roth, Petr Nachtigall, Russell E. Morriss, Paul S. Wheatley, Valerie Seymour,
              Ashbrook, Pavla Chlubná, Lukáš Grajciar, Miroslav Položij, Zrnošt Zukal, Oleksiy Shvets,

              "A family of zeolites with controlled pore size prepared using a top-down method",  Natu
              (2013) 628.
            • Wieslaw J. Roth, Petr Nachtigall, Russell E. Morris and Jiří Čejka, "Two-dimensional zeo

              status and perspectives", Chem. Rev., 114 (2014) 4807.
            • F. Uhlík, P. Košovan, Z. Limpouchová, K. Procházka, O. V. Borisov, F. A. M. Leermakers, 
              Ionization and Conformations of Starlike Weak Polyelectrolytes", Macromolecules, 47 (201