Molecular dynamics approach to the structural characterization and transport properties of poly(acrylonitrile)/N,N-dimethylformamide solutions

Gao, Weimin, She, Fenghua, Zhang, Juan, Dumée, Ludovic F, Tung, Kuo-Lun, Hodgson, Peter D and Kong, Lingxue 2016, Molecular dynamics approach to the structural characterization and transport properties of poly(acrylonitrile)/N,N-dimethylformamide solutions, Journal of molecular liquids, vol. 219, pp. 45-53, doi: 10.1016/j.molliq.2016.03.017.

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Title Molecular dynamics approach to the structural characterization and transport properties of poly(acrylonitrile)/N,N-dimethylformamide solutions
Author(s) Gao, WeiminORCID iD for Gao, Weimin orcid.org/0000-0002-7390-169X
She, FenghuaORCID iD for She, Fenghua orcid.org/0000-0001-8191-0820
Zhang, Juan
Dumée, Ludovic FORCID iD for Dumée, Ludovic F orcid.org/0000-0002-0264-4024
Tung, Kuo-Lun
Hodgson, Peter D
Kong, LingxueORCID iD for Kong, Lingxue orcid.org/0000-0001-6219-3897
Journal name Journal of molecular liquids
Volume number 219
Start page 45
End page 53
Total pages 9
Publisher Elsevier
Place of publication Amsterdam, The Netherlands
Publication date 2016-07-01
ISSN 0167-7322
Keyword(s) Polyacrylonitrile
N,N-dimethylformamide
Structural conformation
Intermolecular interaction
Transport property
Molecular mechanics
Summary Poly(acrylonitrile) (PAN) in N,N-dimethylformamide (DMF) is a popular solution for producing large variety of polymer products. To precisely describe the behaviours of PAN and DMF in the synthesis processes, it is significant to call for more details about the structure, some thermodynamic and dynamical properties of PAN-DMF solutions. A PAN-DMF solution was simulated via molecular dynamics with an all-atom OPLS type potential in both the NPT and NVT ensembles. The simulation results were evaluated with quantum mechanical calculations (MP2/6-311 ++G(d,p) and counterpoise procedure) and were compared with available experimental results. The liquid structure was illustrated with pair correlation functions and transport and dynamics properties were calculated with the mean-square displacements MSD and the velocity autocorrelation functions. The strong H-bonds of C≡N « H-C=O, CH » O=C-H and CH2 O=C-H, with distances of 2.55 Å, 2.55 Å and 2.65 Å, respectively, were found. The largest interaction energy of - 7.157 kcal/mol between DMF molecules and PAN molecules was found at 4.9 Å center-of-mass distance. A potential profile of intermolecular interaction of DMF with PAN along the interaction distance was presented, clearly showing an increase of DMF vaporisation heat when it getting close to PAN molecules. This provided very useful information to analyse the vaporisation behaviours of DMF at the microscopic level, which is essential to comprehensively understand molecular rearrangements towards the design of synthetic processes. The impact of the presence of the PAN on the DMF solution properties were also benchmarked with pure DMF solution.
Language eng
DOI 10.1016/j.molliq.2016.03.017
Field of Research 0306 Physical Chemistry (Incl. Structural)
030505 Physical Organic Chemistry
030799 Theoretical and Computational Chemistry not elsewhere classified
Socio Economic Objective 860406 Synthetic Fibres, Yarns and Fabrics
HERDC Research category C1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Copyright notice ©2016, Elsevier
Persistent URL http://hdl.handle.net/10536/DRO/DU:30083432

Document type: Journal Article
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