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Information on the principal investigator and host institution

Information of the project and the call

Keywords

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Structure of ethylene glycol in clay minerals - computer modelling

2012/05/B/ST10/01948

Keywords:

ethylene glycol smectite illite clay minerals

Descriptors:

  • ST10_10: Hydrogeology, hydrology, water cycle, water pollution
  • ST10_11: Marine physics and chemistry
  • ST10_18:

Panel:

ST10 - Earth sciences: Earth system science, atmospheric sciences, climatology, geochemistry, geodesy, geoecology, geophysics, physical geography, geoinformatics, planetary geology, pedology, mining, chemical and physical oceanology, environmental protection

Host institution :

Instytut Nauk Geologicznych PAN

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Marek Szczerba 

Number of co-investigators in the project: 4

Call: OPUS 3 - announced on 2012-03-15

Amount awarded: 378 870 PLN

Project start date (Y-m-d): 2013-02-08

Project end date (Y-m-d): 2016-02-07

Project duration:: 36 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Klaster obliczeniowy + oprogramowanie (176 000 PLN)

Information in the final report

  • Publication in academic press/journals (5)
  • Articles in post-conference publications (3)
  1. Intercalation of ethylene glycol in smectites: Several molecular simulation models verified by X-ray diffraction data
    Authors:
    Marek Szczerba, Andrey G. Kalinichev
    Academic press:
    Clays and Clay Minerals (rok: 2016, tom: 64, strony: 488-502), Wydawca: The Clay Minerals Society
    Status:
    Published
    DOI:
    10.1346/CCMN.2016.0640411 - link to the publication
  2. Molecular modeling of the effects of 40Ar recoil in illite particles on their K-Ar isotope dating
    Authors:
    Marek Szczerba, Arkadiusz Derkowski, Andrey G. Kalinichev, Jan Środoń
    Academic press:
    Geochimica et Cosmochimica Acta (rok: 2015, tom: 159, strony: 162-176), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.gca.2015.03.005 - link to the publication
  3. New model of ethylene glycol intercalate in smectites for XRD modelling
    Authors:
    Marek Szczerba, Kristian Ufer
    Academic press:
    Applied Clay Science (rok: 2018, tom: 153, strony: 113-123), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.clay.2017.12.010 - link to the publication
  4. Ethylene glycol intercalation in smectites. Molecular dynamics simulation studies
    Authors:
    Marek Szczerba, Zenon Kłapyta, Andrey Kalinichev
    Academic press:
    Applied Clay Science (rok: 2014, tom: 91-92, strony: 87-97), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.clay.2014.02.014 - link to the publication
  5. Structure and dynamics of water-smectite interfaces: Hydrogen bonding and the origin of the sharp O Dw/O Hw infrared band from molecular simulations
    Authors:
    Marek Szczerba, Artur Kuligiewicz, Arkadiusz Derkowski, Vassilis Gionis, Georgios D. Chryssikos, Andrey G. Kalinichev
    Academic press:
    Clays and Clay Minerals (rok: 2016, tom: 64, strony: 452-471), Wydawca: The Clay Minerals Society
    Status:
    Published
    DOI:
    10.1346/CCMN.2016.0640409 - link to the publication
  1. Performance of organic/inorganic force field combinations for molecular simulations of smectites intercalated with ethylene glycol evaluated by comparison with X-ray diffraction data
    Authors:
    Marek Szczerba, Andrey G. Kalinichev
    Conference:
    EUROCLAY 2015 (rok: 2015, ), Wydawca: Mineralogical Society of Great Britain & Ireland and The Clay Minerals Society
    Data:
    konferencja 5-10.07.2015
    Status:
    Published
  2. New model of ethylene glycol layers intercalated in smectites for XRD modelling
    Authors:
    Marek Szczerba, Kristian Ufer
    Conference:
    8th Mid-European Clay Conference, MECC 2016 (rok: 2016, ), Wydawca: Slovak Clay Group
    Data:
    konferencja 4-8.07.2016
    Status:
    Published
  3. Structure and dynamics of water-smectite interfaces: Hydrogen bonding and the origin of the sharp O-Dw/O-Hw infrared band from molecular simulations
    Authors:
    Marek Szczerba, Artur Kuligiewicz, Arkadiusz Derkowski, Vassilis Gionis, Georgios D. Chryssikos, Andrey G. Kalinichev
    Conference:
    8th Mid-European Clay Conference, MECC 2016 (rok: 2016, ), Wydawca: Slovak Clay Group
    Data:
    konferencja 4-8.07.2016
    Status:
    Published

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