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**Harvard**

Sillrén, P., Swenson, J., Mattsson, J., Bowron, D. och Matic, A. (2013) *The temperature dependent structure of liquid 1-propanol as studied by neutron diffraction and EPSR simulations*.

** BibTeX **

@article{

Sillrén2013,

author={Sillrén, Per and Swenson, Jan and Mattsson, Johan and Bowron, Daniel and Matic, Aleksandar},

title={The temperature dependent structure of liquid 1-propanol as studied by neutron diffraction and EPSR simulations},

journal={Journal of Chemical Physics},

issn={0021-9606},

volume={138},

issue={21},

pages={214501},

abstract={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.},

year={2013},

keywords={Neutron Diffraction, propanol, hydrogen bonding},

}

** RefWorks **

RT Journal Article

SR Electronic

ID 180137

A1 Sillrén, Per

A1 Swenson, Jan

A1 Mattsson, Johan

A1 Bowron, Daniel

A1 Matic, Aleksandar

T1 The temperature dependent structure of liquid 1-propanol as studied by neutron diffraction and EPSR simulations

YR 2013

JF Journal of Chemical Physics

SN 0021-9606

VO 138

IS 21

AB 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.

LA eng

DO 10.1063/1.4807863

LK http://dx.doi.org/10.1063/1.4807863

LK http://publications.lib.chalmers.se/records/fulltext/180137/local_180137.pdf

OL 30