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  Understanding the fluidity of condensed phase systems in terms of voidsnovel algorithm, implementation and application

Gehrke, S., Macchieraldo, R., & Kirchner, B. (2019). Understanding the fluidity of condensed phase systems in terms of voidsnovel algorithm, implementation and application. Physical Chemistry Chemical Physics, 21(9), 4988-4997. doi:10.1039/c8cp07120a.

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 Creators:
Gehrke, Sascha1, Author           
Macchieraldo, Roberto, Author
Kirchner, Barbara, Author
Affiliations:
1IMPRS-RECHARGE, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023870              

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 Abstract: Solvation processes, transport properties, and fluidity of condensed phases can be described considering the void space between the particles of the system. In this work a novel algorithm for the analysis of this void in molecular dynamics simulations is presented. Based on suitable void spheres which are fitted between the atoms a void domain is defined employing a Voronoi tessellation scheme. The algorithm is not only providing the distribution of the void sphere's radii, but also contains extensions to analyses details of the static structure and the dynamical behavior of the void space. The first extension is realized by recalculating the void domain neglecting void spheres of a certain size, the second by calculating autocorrelation functions of the probability to find certain grid-based points as part of the void domains. Furthermore, the performance of the new analyses is demonstrated on two suitable case studies. Thereby, the proper functionality of the new algorithm is shown by comparing the void radii distribution obtained by the new algorithm to results from the literature. The further analyses applying the extensions show a crucial influence of the density during the simulation, especially on the dynamical behavior.

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Language(s): eng - English
 Dates: 2019
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: ISI: 000461722700026
DOI: 10.1039/c8cp07120a
 Degree: -

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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 21 (9) Sequence Number: - Start / End Page: 4988 - 4997 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1