CHAMPION: Chalmers hierarchical atomic, molecular, polymeric and ionic analysis toolkit
Journal article, 2021

We present CHAMPION (Chalmers hierarchical atomic, molecular, polymeric, and ionic analysis toolkit): a software developed to automatically detect time-dependent bonds between atoms based on their dynamics, classify the local graph topology around them, and analyze the physicochemical properties of these topologies by statistical physics. In stark contrast to methodologies where bonds are detected based on static conditions such as cut-off distances, CHAMPION considers pairs of atoms to be bound only if they move together and act as a bound pair over time. Furthermore, the time-dependent global bond graph is possible to split into dynamically shifting connected components or subgraphs around a certain chemical motif and thereby allow the physicochemical properties of each such topology to be analyzed by statistical physics. Applicable to condensed matter and liquids in general, and electrolytes in particular, this allows both quantitative and qualitative descriptions of local structure, as well as dynamical processes such as speciation and diffusion. We present here a detailed overview of CHAMPION, including its underlying methodology, implementation, and capabilities.

molecular dynamics

structure

statistical physics

lithium-ion batteries

trajectory analysis

condensed matter

dynamic structure discovery

electrolytes

Author

Rasmus Andersson

Compular AB

Chalmers, Physics, Materials Physics

Fabian Årén

Compular AB

Chalmers, Physics, Materials Physics

Alejandro A. Franco

University of Picardie Jules Verne

Institut Universitaire de France

Centre national de la recherche scientifique (CNRS)

Patrik Johansson

Centre national de la recherche scientifique (CNRS)

Compular AB

Chalmers, Physics, Materials Physics

Journal of Computational Chemistry

0192-8651 (ISSN) 1096-987X (eISSN)

Vol. In Press

High energy lithium sulphur cells and batteries (HELIS)

European Commission (EC) (666221), 2015-06-01 -- 2019-05-31.

Highly concentrated electrolytes

Swedish Energy Agency (39909-1), 2015-02-01 -- 2019-09-30.

Subject Categories

Atom and Molecular Physics and Optics

Other Physics Topics

Computer Science

DOI

10.1002/jcc.26699

More information

Latest update

6/24/2021