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Computational nanoscience and materials science

Nanoscience and materials science are another field, where computational approach may become a very useful tool and provide more insight into the physics and chemistry of various structures. We are mainly interested in the application of theoretical methods to devise structural components of nanoelectronic devices. This topic includes elucidation of the chemical and physical properties of carbon nanotubes, nanocones, fullerenes and their interactions with organic and biological molecules and surfaces. To study these problems we use various MM and MD techniques, docking algorithms as well as ab initio methods.

Currently we are focused in this area on a computational study of a new hybrid protein-graphene system, as a possible candidate for bio-electronic devices, such as biosensors, bio-organic photovoltaic cells (bio-OPV) and bio-organic transistors (bio-OFET). The protein under investigation is the complex of cytochrome and photosystem I (PSI), in interaction with a graphene layer as conducting material and charge carrier. The interaction and stability of the PSI-cyt-graphene interface are keys parameters to investigate the nature of the interface. Through the use of computational methods we investigate the binding energy that evaluates the strength of the interaction between photosystem, cytochrome and graphene, as well account for the charge transport mechanism.

Funding:

Towards an efficient design of biosensors: an investigation of the interplay between light harvesting proteins and graphene, POLONEZ 1, 2017-2018.
Funded by: Narodowe Centrum Nauki

New hybrid materials and biomaterials - design, structure and properties modelling and synthesis, MOBILITY PLUS, 2013-2014.
Funded by: Ministry of Science and Higher Education

EAGER: Mattressene - A 3D Carbon Nanostructure Superlattice: Experimental and Theoretical Synthesis and Characterization, 2011-2013.
Funded by: National Science Foundation

Selected publications:

U. Ghoshdastider, R. Wu, B. Trzaskowski, K. MĹ‚ynarczyk, P. Miszta, M. Gurusaran, S. Viswanathan, V. Renugopalakrishnan, S. Filipek, "Molecular Effects of Encapsulation of Glucose Oxidase Dimer by Graphene", RSC Advances, 5, 13570-13578 (2015).

B. Trzaskowski, L. Adamowicz, W. Beck, K. Muralidharan, P.A. Deymier, "Impact of Local Curvature and Structural Defects on Graphene-C60 Fullerene Fusion Reaction Barriers", J. Phys. Chem. C, 117, 19664-19671 (2013).

B. Trzaskowski, L. Adamowicz, "Chloromethane and dichloromethane decompositions inside nanotubes as models of reactions in confined space", Theor. Chem. Acc., 124, 95-103 (2009).

H.A. Witek, B. Trzaskowski, E. Malolepsza, K. Morokuma, L. Adamowicz, "Computational study of molecular properties of aggregates of C60 and (16,0) zigzag nanotube", Chem. Phys. Lett., 446, 87-91 (2007).

B. Trzaskowski, A.F. Jalbout, L. Adamowicz, "Functionalization of carbon nanocones by free radicals. A theoretical study", Chem. Phys. Lett., 444, 314-318 (2007).

M. Pavanello, A.F. Jalbout, B. Trzaskowski, L. Adamowicz, "Fullerene as an Electron Buffer: Charge Transfer in Li@C60", Chem. Phys. Lett., 442, 339-343 (2007)

B. Trzaskowski, P.A. Deymier, L. Adamowicz, "Metallization of nanobiostructures; a theoretical study of copper nanowires growth in microtubules", J. Mater. Chem., 16, 4649-4656 (2006).

B. Trzaskowski, A.F. Jalbout, L. Adamowicz, "Molecular Dynamics studies of protein-fragment models encapsulated into carbon nanotubes", Chem. Phys. Lett., 430, 97-100 (2006).

graphene

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