From henrik.gronbeck at chalmers.se  Wed Aug 30 08:54:38 2023
From: henrik.gronbeck at chalmers.se (=?iso-8859-1?Q?Henrik_Gr=F6nbeck?=)
Date: Wed, 30 Aug 2023 06:54:38 +0000
Subject: [Chemicalphysicstheory] FW: CMM seminar Senja Barthel: Tuesday,
 September 5th, 11-12 in PJ
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________________________________________
From: Richard Matthias Geilhufe
Sent: Tuesday, August 29, 2023 4:29 PM
To: CMM-staff at lists.chalmers.se; cmm-seminar at lists.chalmers.se; Itai Panas; Martin Rahm; Janine Splettstoesser; Johannes Hofmann; leif.eriksson at chem.gu.se; Anders Hellman; Henrik Gr?nbeck; Leif Asp; Rocio Mercado; Mikael Fogelstr?m; John Fletcher; Giovanni Volpe; Riccardo Catena; Finja Tietjen
Subject: CMM seminar Senja Barthel: Tuesday, September 5th, 11-12 in PJ

Dear all,


I hope you had a great summer break, and welcome back to a new term of our bi-weekly condensed matter and materials theory seminar.


I am excited to announce the first talk of the series, given by Senja Barthel, on  "Shapes in materials science: mass transport modelling and bond analysis based on the geometry and topology of 3-periodic scalar fields". Senja Barthel is an assistant professor at VU Amsterdam, working on mathematical chemistry, in particular graph and knot theory for the representation of molecules and crystalline structures. The talk will take place on Tuesday, September 5th, 11-12 in PJ.


Senja will visit us on Monday and Tuesday (Sep 4-5). Please let me know if you are interested in a discussion with her.

Also, please forward the information to anyone who might be interested.


Best regards

Matthias


Shapes in materials science: Mass transport modelling and bond analysis based on the geometry and topology of 3-periodic scalar fields
Senja Barthel (VU Amsterdam)

Many properties of materials are related to shapes. These shapes can be found in the bond-network of a molecule, or be the shapes of electronic densities, the pore shapes of nanoporous materials, local atomic configurations, the shapes of configuration landscapes whose minimal energy paths give catalytic pathways, etc.
In this talk, I will present an ongoing project that develops a cost-efficient multi-scale model for mass transport in crystalline materials from studying the geometry and topology of 3-periodic scalar fields (e.g. the potential of ions in an electrolyte). An example will show how the formation and stability of bonds can be studied by analysing electronic charge densities in the same spirit. This is a collaboration with Amber Mace.

-------------------


Matthias Geilhufe

Assistant professor, condensed matter and materials theory

Department of Physics, Chalmers University of Technology

SE 412 96, G?teborg, Sweden

Visiting address: Fysikgr?nd 3
E-mail: matthias.geilhufe at chalmers.se