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Dynamic and Static Modeling at Interfaces and Nanostructures

par Caroline CHAMPENOIS - publié le

jeudi 25 octobre 2018, à 14:00- service 322

Rémi Pétuya
Surface Science Research Centre, University of Liverpool

abstract :

This seminar will focus on some of the researches performed during my PhD at the University of Bordeaux (France) and what I am currently working on at the University of Liverpool (UK).
The rationalization of heterogeneous elementary processes is of great importance for several domains of research such as heterogeneous catalysis, hydrogen storage or plasma physics. In particular, systems involving recombination of hydrogen on tungsten surfaces are of current technological interest in the context of the ITER experimental fusion reactor as this metal is the main candidate for the divertors of the tokamaks. After presenting the conclusions of preliminary investigations of direct hydrogen recombination, the so-called Eley-Rideal (ER) process, on tungsten surfaces (W(100) and W(110))1,2, the development of a many- adsorbate potential energy surface (PES) to account for surface coverage in abstraction dynamics will be discussed.3
Metal-organic frameworks (MOF) are crystalline synthetic porous materials formed by binding linkers to metal nodes : they can be either rigid or flexible. The aim of the DYNAPORE project in the Rosseinsky Group at the University of Liverpool is to develop a synergic, multidisciplinary experimental and computational capability to harness the dynamics of flexible crystalline porous solids for function, demonstrated in separation and catalysis. Thus, addressing a long-term vision of man-made materials with chemical selectivity and functional efficiency produced by dynamic structural flexibility. These systems, made of highly flexible peptide-like linkers,4 are not intended as protein mimics ; they are however inspired by nature’s use of flexible rather than rigid systems. We will present here the modelling tools employed in the investigation of these materials flexible response with the objective of extracting design rules permitting to adopt a predictive approach. In particular, we will discuss the development of a general flexible force field construction procedure, built on an adaptation of the MCPB.py5 tool from the AmberTools suite, to the investigation of MOF.

1 Pétuya, R. et al. 2014 Journal of Chemical Physics, 141(110), 024701 1-10.
2 Pétuya, R. et al. 2014 The Journal of Physical Chemistry C, 118(100), 11704.
3 Pétuya, R. et al. 2015 The Journal of Physical Chemistry C, 119(6), 3171–3179. 4 Marti-Gastaldo, C., et al. 2014 Nature Chemistry, 6, 343.
5 Li, P., et al. 2016 Journal of Chemical Information and Modeling, 56, 599–604.

contact : Yves Ferro


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