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Molecular dynamics study of response of liquid N,N-dimethylformamide to externally applied electric field using a polarizable force field

Gao, Weimin, Niu, Haitao, Lin, Tong, Wang, Xungai and Kong, Lingxue 2014, Molecular dynamics study of response of liquid N,N-dimethylformamide to externally applied electric field using a polarizable force field, Journal of Chemical Physics, vol. 140, no. 4, pp. 1-12, doi: 10.1063/1.4861893.

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Title Molecular dynamics study of response of liquid N,N-dimethylformamide to externally applied electric field using a polarizable force field
Author(s) Gao, WeiminORCID iD for Gao, Weimin orcid.org/0000-0002-7390-169X
Niu, HaitaoORCID iD for Niu, Haitao orcid.org/0000-0002-8442-7444
Lin, TongORCID iD for Lin, Tong orcid.org/0000-0002-1003-0671
Wang, Xungai
Kong, LingxueORCID iD for Kong, Lingxue orcid.org/0000-0001-6219-3897
Journal name Journal of Chemical Physics
Volume number 140
Issue number 4
Article ID 044501
Start page 1
End page 12
Total pages 12
Publisher American Institute of Physics
Place of publication College Park, United States
Publication date 2014-01
ISSN 1089-7690
Keyword(s) Science & Technology
Physical Sciences
Physics, Atomic, Molecular & Chemical
Physics
INTERMOLECULAR POTENTIAL FUNCTION
PARTICLE MESH EWALD
ATOM POLARIZABILITIES
DIELECTRIC-CONSTANTS
COMPUTER-SIMULATION
DIPOLE INTERACTION
N-METHYLACETAMIDE
WATER MODEL
FORMAMIDE
MIXTURES
Summary The behavior of Liquid N,N-dimethylformamide subjected to a wide range of externally applied electric fields (from 0.001 V/nm to 1 V/nm) has been investigated through molecular dynamics simulation. To approach the objective the AMOEBA polarizable force field was extended to include the interaction of the external electric field with atomic partial charges and the contribution to the atomic polarization. The simulation results were evaluated with quantum mechanical calculations. The results from the present force field for the liquid at normal conditions were compared with the experimental and molecular dynamics results with non-polarizable and other polarizable force fields. The uniform external electric fields of higher than 0.01 V/nm have a significant effect on the structure of the liquid, which exhibits a variation in numerous properties, including molecular polarization, local cluster structure, rotation, alignment, energetics, and bulk thermodynamic and structural properties.
Language eng
DOI 10.1063/1.4861893
Field of Research 030505 Physical Organic Chemistry
030602 Chemical Thermodynamics and Energetics
030704 Statistical Mechanics in Chemistry
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 ©2014, The Authors
Free to Read? Yes
Use Rights Creative Commons Attribution licence
Persistent URL http://hdl.handle.net/10536/DRO/DU:30070122

Document type: Journal Article
Collections: Institute for Frontier Materials
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Every reasonable effort has been made to ensure that permission has been obtained for items included in DRO. If you believe that your rights have been infringed by this repository, please contact drosupport@deakin.edu.au.