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The temperature dep...
The temperature dependent structure of liquid 1-propanol as studied by neutron diffraction and EPSR simulations
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- Sillrén, Per, 1982 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Swenson, Jan, 1966 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Mattsson, Johan, 1969 (författare)
- University of Leeds
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- Bowron, D.T. (författare)
- STFC Rutherford Appleton Laboratory
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- Matic, Aleksandar, 1968 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- AIP Publishing, 2013
- 2013
- Engelska.
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 1089-7690 .- 0021-9606. ; 138:21, s. 214501-
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- hydrogen bonding
- propanol
- Neutron Diffraction
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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