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Pregled bibliografske jedinice broj: 1008549

Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces


Vučemilović-Alagić, Nataša; Banhatti, Radha D.; Stepić, Robert; Wick, Christian Rainer; Berger, Daniel; Gaimann, Mario U.; Baer, Andreas; Harting, Jens; Smith, David Matthew; Smith, Ana-Sunčana
Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces // Journal of colloid and interface science, 553 (2019), 350-363 doi:10.1016/j.jcis.2019.06.017 (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 1008549 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces

Autori
Vučemilović-Alagić, Nataša ; Banhatti, Radha D. ; Stepić, Robert ; Wick, Christian Rainer ; Berger, Daniel ; Gaimann, Mario U. ; Baer, Andreas ; Harting, Jens ; Smith, David Matthew ; Smith, Ana-Sunčana

Izvornik
Journal of colloid and interface science (0021-9797) 553 (2019); 350-363

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Ionic liquid ; Nano-scale film ; Sapphire substrate ; Interfaces ; Molecular dynamics simulation ; Non-polarizable force field ; Sampling ; Surface tension ; X-Ray reflectivity ; Structural order ; Lateral diffusion ; Residence time

Sažetak
Hypothesis A reliable modelling approach is required for simultaneous characterisation of static and dynamic properties of bulk and interfacial ionic liquids (ILs). This is a prerequisite for a successful investigation of experimentally inaccessible, yet important properties, including those that change significantly with the distance from both vacuum and solid interfaces. Simulations We perform molecular dynamics simulations of bulk [C2Mim][NTf2], and thick IL films in contact with vacuum and hydroxylated sapphire surface, using the charge methods CHelpG, RESP-HF and RESP-B3LYP with charge scaling factors 1.0, 0.9 and 0.85. Findings By determining and employing appropriate system sizes and simulations lengths, and by benchmarking against self-diffusion coefficients, surface tension, X-ray reflectivity, and structural data, we identify RESP-HF/0.9 as the best non-polarizable force field for this IL. We use this optimal parametrisation to predict novel physical properties of confined IL films. First we fully characterise the internal configurations and orientations of IL molecules relative to, and as a function of the distance from the solid and vacuum interfaces. Second, we evaluate densities together with mobilities in-plane and normal to the interfaces and find that strong correlations between the IL’s stratification and diffusive transport in the interfacial layers persist for several nanometres deep into IL films.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija



POVEZANOST RADA


Projekti:
IP-2013-11-8238 - Računalna rješenja u bioznanostima: Značaj savitljivosti molekula (CompSoLS-MolFlex) (Matthew Smith, David, HRZZ - 2013-11) ( POIROT)

Ustanove:
Institut "Ruđer Bošković", Zagreb

Poveznice na cjeloviti tekst rada:

doi www.sciencedirect.com doi.org

Citiraj ovu publikaciju:

Vučemilović-Alagić, Nataša; Banhatti, Radha D.; Stepić, Robert; Wick, Christian Rainer; Berger, Daniel; Gaimann, Mario U.; Baer, Andreas; Harting, Jens; Smith, David Matthew; Smith, Ana-Sunčana
Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces // Journal of colloid and interface science, 553 (2019), 350-363 doi:10.1016/j.jcis.2019.06.017 (međunarodna recenzija, članak, znanstveni)
Vučemilović-Alagić, N., Banhatti, R., Stepić, R., Wick, C., Berger, D., Gaimann, M., Baer, A., Harting, J., Smith, D. & Smith, A. (2019) Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces. Journal of colloid and interface science, 553, 350-363 doi:10.1016/j.jcis.2019.06.017.
@article{article, author = {Vu\v{c}emilovi\'{c}-Alagi\'{c}, Nata\v{s}a and Banhatti, Radha D. and Stepi\'{c}, Robert and Wick, Christian Rainer and Berger, Daniel and Gaimann, Mario U. and Baer, Andreas and Harting, Jens and Smith, David Matthew and Smith, Ana-Sun\v{c}ana}, year = {2019}, pages = {350-363}, DOI = {10.1016/j.jcis.2019.06.017}, keywords = {Ionic liquid, Nano-scale film, Sapphire substrate, Interfaces, Molecular dynamics simulation, Non-polarizable force field, Sampling, Surface tension, X-Ray reflectivity, Structural order, Lateral diffusion, Residence time}, journal = {Journal of colloid and interface science}, doi = {10.1016/j.jcis.2019.06.017}, volume = {553}, issn = {0021-9797}, title = {Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces}, keyword = {Ionic liquid, Nano-scale film, Sapphire substrate, Interfaces, Molecular dynamics simulation, Non-polarizable force field, Sampling, Surface tension, X-Ray reflectivity, Structural order, Lateral diffusion, Residence time} }
@article{article, author = {Vu\v{c}emilovi\'{c}-Alagi\'{c}, Nata\v{s}a and Banhatti, Radha D. and Stepi\'{c}, Robert and Wick, Christian Rainer and Berger, Daniel and Gaimann, Mario U. and Baer, Andreas and Harting, Jens and Smith, David Matthew and Smith, Ana-Sun\v{c}ana}, year = {2019}, pages = {350-363}, DOI = {10.1016/j.jcis.2019.06.017}, keywords = {Ionic liquid, Nano-scale film, Sapphire substrate, Interfaces, Molecular dynamics simulation, Non-polarizable force field, Sampling, Surface tension, X-Ray reflectivity, Structural order, Lateral diffusion, Residence time}, journal = {Journal of colloid and interface science}, doi = {10.1016/j.jcis.2019.06.017}, volume = {553}, issn = {0021-9797}, title = {Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces}, keyword = {Ionic liquid, Nano-scale film, Sapphire substrate, Interfaces, Molecular dynamics simulation, Non-polarizable force field, Sampling, Surface tension, X-Ray reflectivity, Structural order, Lateral diffusion, Residence time} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


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