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CHAMPION : Chalmers hierarchical atomic, molecular, polymeric and ionic analysis toolkit
Author(s) -
Andersson Rasmus,
Årén Fabian,
Franco Alejandro A.,
Johansson Patrik
Publication year - 2021
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26699
Subject(s) - champion , topology (electrical circuits) , ionic bonding , computer science , molecular dynamics , graph , ionic liquid , network topology , chemical physics , statistical physics , chemistry , physics , computational chemistry , theoretical computer science , mathematics , ion , combinatorics , quantum mechanics , biochemistry , political science , law , operating system , catalysis
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.