Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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Beyond lithium: computational modeling of electrolytes for ion batteries

2016/21/B/ST4/02110

Keywords:

Na-ion batteries electrolytes quantum-chemical modeling molecular dynamics

Descriptors:

  • ST4_15: Colloid chemistry
  • ST4_1: Physical chemistry, chemical physics

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Uniwersytet Jagielloński, Wydział Chemii

woj. małopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Andrzej Eilmes 

Number of co-investigators in the project: 5

Call: OPUS 11 - announced on 2016-03-15

Amount awarded: 245 190 PLN

Project start date (Y-m-d): 2017-02-13

Project end date (Y-m-d): 2021-02-12

Project duration:: 48 months (the same as in the proposal)

Project status: Project settled

Project description

Download the project description in a pdf file

Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.

Equipment purchased [PL]

  1. Dwuprocesorowa stacja robocza do obliczeń kwantowochemicznych (29 000 PLN)

Information in the final report

  • Publication in academic press/journals (10)
  1. Molecular Dynamics Investigation of Correlations in Ion Transport in MeTFSI/EMIM−TFSI (Me = Li, Na) Electrolytes
    Authors:
    Piotr Kubisiak, Piotr Wróbel, Andrzej Eilmes
    Academic press:
    Journal of Physical Chemistry B (rok: 2020, tom: 124, strony: 413-421), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.9b10391 - link to the publication
  2. Molecular Dynamics Simulations of Ionic Liquid Based Electrolytes for Na-Ion Batteries: Effects of Force Field
    Authors:
    Piotr Kubisiak, Andrzej Eilmes
    Academic press:
    Journal of Physical Chemistry B (rok: 2017, tom: 121, strony: 9957-9968), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.7b08258 - link to the publication
  3. Combining experimental and theoretical vibrational spectroscopy to study magnesium aluminum chloride complex electrolytes
    Authors:
    Andrzej Eilmes, Wagner A. Alves
    Academic press:
    Journal of Molecular Liquids (rok: 2021, tom: 333, strony: 116053), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.molliq.2021.116053 - link to the publication
  4. Estimates of Electrical Conductivity from Molecular Dynamics Simulations: How to Invest the Computational Effort
    Authors:
    Piotr Kubisiak, Andrzej Eilmes
    Academic press:
    Journal of Physical Chemistry B (rok: 2020, tom: 124, strony: 9680-9689), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.0c07704 - link to the publication
  5. Ion aggregation in complexes of alkali metal iodides and poly(ethylene oxide) or pentaglyme studied by molecular dynamics
    Authors:
    Andrzej Eilmes
    Academic press:
    AIMS Materials Science (rok: 2020, tom: 7, strony: 632-649), Wydawca: AIMS Press
    Status:
    Published
    DOI:
    10.3934/matersci.2020.5.632 - link to the publication
  6. Quantum-Chemical and Molecular Dynamics Investigations of Magnesium Chloride Complexes in Dimethoxyethane Solutions
    Authors:
    Piotr Wro b ́ el, Piotr Kubisiak, Andrzej Eilmes
    Academic press:
    ACS Omega (rok: 2020, tom: 5, strony: 12842-12852), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acsomega.0c00594 - link to the publication
  7. Solvation of Mg2+ Ions in Mg(TFSI)2 −Dimethoxyethane Electrolytes-A View from Molecular Dynamics Simulations
    Authors:
    Piotr Kubisiak, Andrzej Eilmes
    Academic press:
    Journal of Physical Chemistry C (rok: 2018, tom: 122, strony: 12615-12622), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcc.8b02460 - link to the publication
  8. Interactions in Sodium Bis(fluorosulfonyl)imide/1-Ethyl-3- methylimidazolium Bis(fluorosulfonyl)imide Electrolytes for Na-Ion Batteries: Insights from Molecular Dynamics Simulations
    Authors:
    Piotr Wróbel, Piotr Kubisiak, Andrzej Eilmes
    Academic press:
    Journal of Physical Chemistry C (rok: 2019, tom: 123, strony: 14885-14894), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcc.9b01208 - link to the publication
  9. MeTFSI (Me = Li, Na) Solvation in Ethylene Carbonate and Fluorinated Ethylene Carbonate: A Molecular Dynamics Study
    Authors:
    Piotr Wróbel, Piotr Kubisiak, Andrzej Eilmes
    Academic press:
    Journal of Physical Chemistry B (rok: 2021, tom: 125, strony: 1248-1258), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.0c10622 - link to the publication
  10. NaFSI and NaTFSI Solutions in Ether Solvents from Monoglyme to Poly(ethylene oxide)-A Molecular Dynamics Study
    Authors:
    Piotr Wróbel, Piotr Kubisiak, Andrzej Eilmes
    Academic press:
    Journal of Physical Chemistry B (rok: 2021, tom: 125, strony: 10293-10303), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.1c05793 - link to the publication

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