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Molecular simulations of phosphonium-based ionic liquid
Liu, Xiaomin1; Zhou, Guohui1,2; Zhang, Suojiang1; Yu, Guangren3; Zhang, SJ
2010
Source PublicationMOLECULAR SIMULATION
ISSN0892-7022
Volume36Issue:1Pages:79-86
AbstractCompared with imidazolium-based ionic liquids (ILs), phosphonium-based ILs have been proven to be more stable in thermodynamics and less expensive to manufacture. In this work, a kind of phosphonium-based IL, [PC6C6C6C14][Tf2N], was studied under several conditions using molecular dynamics simulations based on both the all-atom force field (AAFF) and the united-atom force field. Liquid density was calculated to validate the force field. Compared with experimental data, good agreement was obtained for the simulated density based on the AAFF. Heat capacities at constant pressure were calculated at several temperatures, and good linear relationships were observed. Self-diffusion coefficients, viscosities and conductivities were also calculated to study the dynamics properties of this IL. The viscosity of this IL at 293K was also compared with experimental data, and the error was in a reasonable range. In order to depict the microstructures of the IL, centre-of-mass and site-to-site radial distribution functions were employed. In addition, spatial distribution functions were investigated to present the more intuitive features.
KeywordMolecular Dynamics Simulation Ionic Liquid Force Field
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1080/08927020903124569
Indexed BySCI
Language英语
WOS KeywordREFINED FORCE-FIELD ; CONFORMATIONAL ENERGIES ; TRANSPORT-PROPERTIES ; RESP METHODOLOGY ; TEMPERATURE ; DYNAMICS ; IMIDAZOLIUM ; VISCOSITY ; MODEL ; PARAMETRIZATION
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000273477300012
Citation statistics
Cited Times:29[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6250
Collection多相复杂系统国家重点实验室
Corresponding AuthorZhang, SJ
Affiliation1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
2.Beijing Shengjinqiao Informat Technol Co Ltd, Beijing 100083, Peoples R China
3.Beijing Univ Chem Technol, Coll Chem Engn, Beijing 100029, Peoples R China
Recommended Citation
GB/T 7714
Liu, Xiaomin,Zhou, Guohui,Zhang, Suojiang,et al. Molecular simulations of phosphonium-based ionic liquid[J]. MOLECULAR SIMULATION,2010,36(1):79-86.
APA Liu, Xiaomin,Zhou, Guohui,Zhang, Suojiang,Yu, Guangren,&Zhang, SJ.(2010).Molecular simulations of phosphonium-based ionic liquid.MOLECULAR SIMULATION,36(1),79-86.
MLA Liu, Xiaomin,et al."Molecular simulations of phosphonium-based ionic liquid".MOLECULAR SIMULATION 36.1(2010):79-86.
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