CHAMPION: Chalmers hierarchical atomic, molecular, polymeric and ionic analysis toolkit
Artikel i vetenskaplig tidskrift, 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

Författare

Rasmus Andersson

Compular AB

Chalmers, Fysik, Materialfysik

Fabian Årén

Compular AB

Chalmers, Fysik, Materialfysik

Alejandro A. Franco

Université de 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, Fysik, Materialfysik

Journal of Computational Chemistry

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

Vol. In Press

High energy lithium sulphur cells and batteries (HELIS)

Europeiska kommissionen (EU) (666221), 2015-06-01 -- 2019-05-31.

Högkoncentrerade elektrolyter

Energimyndigheten (39909-1), 2015-02-01 -- 2019-09-30.

Ämneskategorier

Atom- och molekylfysik och optik

Annan fysik

Datavetenskap (datalogi)

DOI

10.1002/jcc.26699

Mer information

Senast uppdaterat

2021-06-24