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Pregled bibliografske jedinice broj: 868157

On the micro-heterogeneous structure of neat and aqueous propylamine mixtures: A computer simulation study


Požar, Martina; Perera, Aurélien
On the micro-heterogeneous structure of neat and aqueous propylamine mixtures: A computer simulation study // Journal of molecular liquids, 227 (2017), 210-217 doi:10.1016/j.molliq.2016.12.005 (međunarodna recenzija, članak, znanstveni)


Naslov
On the micro-heterogeneous structure of neat and aqueous propylamine mixtures: A computer simulation study

Autori
Požar, Martina ; Perera, Aurélien

Izvornik
Journal of molecular liquids (0167-7322) 227 (2017); 210-217

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

Ključne riječi
Binary mixtures, complex disorder, microheterogeneity, simulation, propylamine, water

Sažetak
The micro-heterogeneous structure of neat and aqueous propylamine is examined through computer simulations. Neat propylamine is found to have a pre-peak in the nitrogen-nitrogen structure factor, due to the presence of branched chain-like aminogen clusters. Aqueous propylamine mixtures are found to be micro-segregated at all amine concentrations. Both the water-water and the amine nitrogen-nitrogen structure factors show the caracteristic domain pre-peaks in their respective moderate to high contents. The amine cluster pre-peak, still visible at high amine content, disappears into the domain pre-peak at lower amine contents. Interestingly, water domains form linears clusters for water concentrations below equimolar. We discuss the specificity the amine brings to the nature of the water clustering as compared with other type of solutes. In particular, we find that the Kirkwood-Buff integrals are quasi-ideal in the amine mole fraction range 0.3 < x < 1, which we interpret as being consistent with the linear water clusters observed in this range, and which act as individual supra-molecular entities. We conjecture that such cluster shapes are consistent with the existence of a lower critical solution temperature for this system as well as other aqueous amines.

Izvorni jezik
Engleski

Znanstvena područja
Fizika



POVEZANOST RADA


Projekt / tema
HRZZ-UIP-2013-11-4514 - Formacija i destrukcija domena u vodenim otopinama (Larisa Zoranić, )

Ustanove
Prirodoslovno-matematički fakultet, Split

Autor s matičnim brojem:
Martina Požar, (361905)

Citiraj ovu publikaciju

Požar, Martina; Perera, Aurélien
On the micro-heterogeneous structure of neat and aqueous propylamine mixtures: A computer simulation study // Journal of molecular liquids, 227 (2017), 210-217 doi:10.1016/j.molliq.2016.12.005 (međunarodna recenzija, članak, znanstveni)
Požar, M. & Perera, A. (2017) On the micro-heterogeneous structure of neat and aqueous propylamine mixtures: A computer simulation study. Journal of molecular liquids, 227, 210-217 doi:10.1016/j.molliq.2016.12.005.
@article{article, year = {2017}, pages = {210-217}, DOI = {10.1016/j.molliq.2016.12.005}, keywords = {binary mixtures, complex disorder, microheterogeneity, simulation, propylamine, water}, journal = {Journal of molecular liquids}, doi = {10.1016/j.molliq.2016.12.005}, volume = {227}, issn = {0167-7322}, title = {On the micro-heterogeneous structure of neat and aqueous propylamine mixtures: A computer simulation study}, keyword = {binary mixtures, complex disorder, microheterogeneity, simulation, propylamine, water} }

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


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