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CHAMPION: Chalmers ...
CHAMPION: Chalmers hierarchical atomic, molecular, polymeric and ionic analysis toolkit
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- Andersson, Rasmus, 1990 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Årén, Fabian, 1994 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Franco, Alejandro A. (författare)
- Université de Picardie Jules Verne,University of Picardie Jules Verne,Institut Universitaire de France,Centre national de la recherche scientifique (CNRS)
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- Johansson, Patrik, 1969 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology,Centre national de la recherche scientifique (CNRS)
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(creator_code:org_t)
- 2021-06-12
- 2021
- Engelska.
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Ingår i: Journal of Computational Chemistry. - : Wiley. - 0192-8651 .- 1096-987X. ; 42:23, s. 1632-1642
- Relaterad länk:
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https://research.cha... (primary) (free)
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https://doi.org/10.1...
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https://doi.org/10.1...
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https://research.cha...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
- NATURVETENSKAP -- Data- och informationsvetenskap -- Datavetenskap (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Computer Sciences (hsv//eng)
Nyckelord
- statistical physics
- condensed matter
- dynamic structure discovery
- trajectory analysis
- molecular dynamics
- lithium-ion batteries
- electrolytes
- structure
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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