Evidence map›Paper›PMID 42498638›Full record

ArticleChemphyschem : a European journal of chemical physics and physical chemistry2026

Lessons Learned on Obtaining Reliable Conductivity Estimates From Molecular Dynamics Simulations.

Paul Zaby, Johannes Ingenmey, Tuanan C Lourenço, Yong Zhang, Juarez L F Da Silva, Martin Brehm, Edward J Maginn, Barbara Kirchner

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In one paragraph

Article in Chemphyschem : a European journal of chemical physics and physical chemistry, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

What it found

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2 · The registry

The trial behind it

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3 · Its place in the literature

Who cites it

0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

Corrections and comments

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5 · Who and what money

Authors and funding

8 authors.

Paul ZabyMulliken Center for Theoretical Chemistry, University of Bonn, Bonn, Germany.ORCID https://orcid.org/0000-0002-2259-7421
Johannes IngenmeyMulliken Center for Theoretical Chemistry, University of Bonn, Bonn, Germany.ORCID https://orcid.org/0000-0003-3419-5726
Tuanan C LourençoDepartment of Physics and Mathematics, Institute of Chemistry, São Paulo State University, Araraquara, São Paulo, Brazil.ORCID https://orcid.org/0000-0001-6073-1540
Yong ZhangDepartment of Chemical and Biomolecular Engineering, College of Engineering, University of Notre Dame, Notre Dame, Indiana, USA.ORCID https://orcid.org/0000-0003-3988-5961
Juarez L F Da SilvaSão Carlos Institute of Chemistry, University of São Paulo, São Carlos, São Paulo, Brazil.ORCID https://orcid.org/0000-0003-0645-8760
Martin BrehmDepartment of Chemistry, Paderborn University, Paderborn, Germany.ORCID https://orcid.org/0000-0002-6861-459X
Edward J MaginnDepartment of Chemical and Biomolecular Engineering, College of Engineering, University of Notre Dame, Notre Dame, Indiana, USA.ORCID https://orcid.org/0000-0002-6309-1347
Barbara KirchnerMulliken Center for Theoretical Chemistry, University of Bonn, Bonn, Germany.ORCID https://orcid.org/0000-0001-8843-7132

Funding

Agência Nacional do Petróleo, Gás Natural e BiocombustíveisBreakthrough Electrolytes for Energy Storage Systems DE-SC0019409Deutsche Forschungsgemeinschaft BR 5494/3-1Deutsche Forschungsgemeinschaft CRC 1639 NuMeriQSDeutsche Forschungsgemeinschaft project no. 511713970Fundação de Amparo à Pesquisa do Estado de São Paulo 2017/11631-2Fundação de Amparo à Pesquisa do Estado de São Paulo 2018/21401-7Fundação de Amparo à Pesquisa do Estado de São Paulo 2022/05652-5Fundação de Amparo à Pesquisa do Estado de São Paulo 2024/19559-2Fundação de Amparo à Pesquisa do Estado de São Paulo 2026/01706-4FWO and F.R.S.-FNRS EOS 40007515
6 · The paper itself

Abstract

The calculation of reliable ionic conductivities from molecular dynamics simulations is not a straightforward task, especially for strongly correlated systems, such as ionic liquids or highly concentrated electrolytes, where the Nernst-Einstein approach tends to fail. In this manuscript, we present the newly implemented conduct module for TRAVIS. It allows the calculation of the ionic conductivity using the Einstein-Helfand and Green-Kubo approaches, which explicitly include ionic correlations in their formalism. We provide a broad overview of accessible transport properties and compare methods and best practices for obtaining statistically reliable estimates of ionic conductivity and other physicochemical properties derived from electrolyte molecular dynamics simulations, including transport numbers and the inverse Haven ratio. To validate our implementation and demonstrate the conduct module's capabilities, we simulated the ionic liquid 1-ethyl-3-methylimidazolium dicyanamide ([EMIm][DCA]) as well as the ether-based electrolyte lithium bis(fluorosulfonyl)imide in ethylene glycol dimethyl ether (LiFSI/DME).

Indexed as

computational chemistryionic liquidsmolecular dynamics

Identifiers

PMID42498638
PMCPMC13400156

What OpenQuestion holds

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LicenceCC BY
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Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.