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The temperature dep...
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Sillrén, Per,1982Chalmers tekniska högskola,Chalmers University of Technology
(författare)
The temperature dependent structure of liquid 1-propanol as studied by neutron diffraction and EPSR simulations
- Artikel/kapitelEngelska2013
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AIP Publishing,2013
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LIBRIS-ID:oai:research.chalmers.se:81358e60-dd92-4d16-ab00-bae0f9246024
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https://research.chalmers.se/publication/180137URI
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https://doi.org/10.1063/1.4807863DOI
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Språk:engelska
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Sammanfattning på:engelska
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The structure of liquid 1-propanol is investigated as a function of temperature using neutron diffrac- tion together with Empirical Potential Structure Refinement modelling. The combined diffraction and computer modelling analysis demonstrates that propanol molecules form hydrogen bonded clusters with a relatively wide size distribution, which broadens at lower temperatures. We find that the clus- ter size distribution is well described by a recently proposed statistical model for branched H-bonded networks [P. Sillrén, J. Bielecki, J. Mattsson, L. Börjesson, and A. Matic, J. Chem. Phys. 136, 094514 (2012)]. The average cluster size increases from ∼3 to 7 molecules, whilst the standard deviation of the size distribution increases from 3.3 to 8.5 as the temperature is decreased from 293 to 155 K. The clusters are slightly branched, with a higher degree of branching towards lower temperatures. An analysis of the cluster gyration tensor (Rmn) reveals an average elongated ellipsoidal shape with axes having proportions 1:1.4:1.9. We find that the average radius of gyration has a cluster size dependence consistent with that of fractal clusters, Rg ∝ n1/D , with a fractal dimension D ≈ 2.20, which is close to D = 2.00 expected for an ideal random walk or D = 2.11 expected for reaction limited aggregation. The characteristic angles between the H-bonded OH-groups that constitute the clusters show only a weak temperature dependence with O–H· · ·O angles becoming more narrowly distributed around 180◦ at lower temperatures.
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Swenson, Jan,1966Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)f5xjs
(författare)
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Mattsson, Johan,1969University of Leeds(Swepub:cth)johanm
(författare)
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Bowron, D.T.STFC Rutherford Appleton Laboratory
(författare)
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Matic, Aleksandar,1968Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)matic
(författare)
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Chalmers tekniska högskolaUniversity of Leeds
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Journal of Chemical Physics: AIP Publishing138:21, s. 214501-1089-76900021-9606
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