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[16:00-17:00] MST colloquium
- Description:
- MST Colloquium Monday, November 6, 2017
Speaker: Prof. George Froudakis
Affiliation: Department of Chemistry, University of Crete
Title: “Designing novel Nanoporous Materials for applications in Energy, Environment and Health”.
Location: Computer Science Department, room A115 (ground floor), Voutes
Time: 16:00
Language: English
Abstract:
A combination of ab-initio, Monte Carlo and Molecular Dynamics techniques is used for designing novel nanoporous materials for various
applications. Hydrogen, methane and CO2 storage, natural gas processing, drug delivery
and flexible electronics are some of the tasks that will be addressed
and their connection to nanoporous materials will be analyzed. Different type of strategically designed novel nanoporous materials like: Nanotube and Molecular Pillared Graphene [1], Porous Nanotube Networks [2], Super Diamond, Metal and Covalent Organic Frameworks [3-4], will be presented and their structural and electronic properties
will be discussed. In addition, the root for the improvement of materials' properties with molecular engineering will be also
demonstrated [5]. Finally, a new computational methodology for large-scale screening of
materials with the use of Machine Learning algorithms (ML) will be introduced [6].
References
[1] “Pillared Graphene: A New 3-D Network Nanostructure for Enhanced
Hydrogen Storage” Dimitrakakis, G. K.; Tylianakis, E.; Froudakis, G.
E. Nano Letters 8 (2008) 3166-3170.
[2] “Porous nanotube network: a novel 3-D nanostructured material with
enhanced hydrogen storage capacity” E. Tylianakis, G. Dimitrakakis, S.
Melchor, J.A. Dobado and G.E. Froudakis, Chem. Commun., 47(2011)2303-2305.
[3] "Designing 3-D COFs with enhanced hydrogen storage capacity." E. Klontzas, E. Tylianakis, G.E. Froudakis, Nano Letters, 10 (2010) 452–454.
[4] “Improving Hydrogen Storage Capacity of MOF by Functionalization of the Organic Linker with Lithium Atoms.” Klontzas, E.; Mavrandonakis,
A.; Tylianakis, E.; Froudakis, G. E. Nano Letters 8 (2008) 1572- 1576.
[5] “Enhancement of hydrogen adsorption in Metal-Organic Frameworks by
the incorporation of the sulfonate group. A multiscale computational study”, A. Mavrandonakis, E. Klontzas, E. Tylianakis, G.E Froudakis, J. Am. Chem. Soc., 131 (2009) 13410–13414.
[6] “Chemically intuited, large-scale screening of MOFs by machine learning techniques”, Borboudakis, G; Steriannakos, T; Frysali, M;
Klontzas, E.; Tsamardinos, I; Froudakis, G.E.;, Nature Computational Materials 40 (2017) xxx-xxx.
Host: Anna Mitraki 4095
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November 2017
