Projects funded by the NCN

Information on the principal investigator and host institution

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Computer-aided molecular design of ionic liquids using new QSPR models based on different dimensionalities of chemical representation on ions' structures

2016/23/D/ST4/02467

Keywords:

QSPR ionic liquids mathematical chemistry

Descriptors:

  • ST5_7: Composites, organic-inorganic hybrid materials, etc.
  • ST4_15: Colloid chemistry
  • ST4_4: Theoretical and computational chemistry

Panel:

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

Host institution :

Politechnika Warszawska, Wydział Chemiczny

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Kamil Paduszyński 

Number of co-investigators in the project: 4

Call: SONATA 12 - announced on 2016-09-15

Amount awarded: 272 900 PLN

Project start date (Y-m-d): 2017-07-14

Project end date (Y-m-d): 2021-07-13

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. Komputer (stacjonarny lub przenośny) (2 szt.) (15 000 PLN)
  2. Program: COSMOconf (13 500 PLN)
  3. Program: Dragon 7.0. (5 000 PLN)
  4. Program: CODESSA + AMPAC (zakupione jako pakiet) (27 500 PLN)

Information in the final report

  • Publication in academic press/journals (4)
  1. Extensive Databases and Revised Group Contribution Quantitative StructureProperty Relationships of Ionic Liquids Properties. 1. Density
    Authors:
    Kamil Paduszyński
    Academic press:
    Industrial & Engineering Chemistry Research (rok: 2019, tom: 58, strony: 5322-5338), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.iecr.9b00130 - link to the publication
  2. Extensive Databases and Group Contribution QSPRs of Ionic Liquids Properties. 3. Surface Tension
    Authors:
    Kamil Paduszyński
    Academic press:
    Industrial & Engineering Chemistry Research (rok: 2021, tom: 60, strony: 5705-5720), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.iecr.1c00783 - link to the publication
  3. Predicting melting point of ionic liquids using QSPR approach: Literature review and new models
    Authors:
    Kamil Paduszyński, Krzysztof Kłębowski, Marta Królikowska
    Academic press:
    Journal of Molecular Liquids (rok: 2021, tom: 344, strony: 117631), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.molliq.2021.117631 - link to the publication
  4. Extensive Databases and Group Contribution QSPRs of Ionic Liquids Properties. 2. Viscosity
    Authors:
    Kamil Paduszyński
    Academic press:
    Industrial & Engineering Chemistry Research (rok: 2019, tom: 58, strony: 17049-17066), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.iecr.9b03150 - link to the publication

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