A comparison of ether- and alkyl-derivatized imidazolium-based room-temperature ionic liquids: a molecular dynamics simulation study. 2008

Grant D Smith, and Oleg Borodin, and Liyong Li, and Hojin Kim, and Qin Liu, and Jason E Bara, and Douglas L Gin, and Richard Nobel
Department of Materials Science and Engineering, University of Utah, 122 S. Central Campus Drive, Salt Lake City, UT 84112, USA.

Molecular dynamics simulations of ether-derivatized imidazolium-based room-temperature ionic liquids (EDI-RTILs), [C(5)O(2)mim][TFSI] and [C(5)O(2)mim][BF(4)], have been performed and compared with simulations of alkyl-derivatized analogues (ADI-RTILs). Simulations yield RTIL densities, self-diffusion coefficients and viscosity in excellent agreement with experimental data. Simulations reveal that structure in the EDI-RTILs, quantified by the extent of nanoscale segregation of tails as well as cation-ion and cation-cation correlations, is reduced compared to that observed in the ADI-RTILs. Significant correlation between ether tail oxygen atoms and imidazolium ring hydrogen atoms was observed in the EDI-RTILs. This correlation is primarily intramolecular in origin but has a significant intermolecular component. Competition of ether oxygen atoms with oxygen atoms of TFSI(-) or fluorine atoms of BF(4)(-) for coordination of the ring hydrogen atoms was found to reduce the extent of cation-anion correlation in the EDI-RTILs compared to the ADI-RTILs. The reduction in intermolecular correlation, particularly tail-tail segregation, as well as weakening of cation-anion specific interactions due to the ether tail, may account for the faster dynamics observed in the EDI-RTILs compared to ADI-RTILs.

UI MeSH Term Description Entries
D007093 Imidazoles Compounds containing 1,3-diazole, a five membered aromatic ring containing two nitrogen atoms separated by one of the carbons. Chemically reduced ones include IMIDAZOLINES and IMIDAZOLIDINES. Distinguish from 1,2-diazole (PYRAZOLES).
D008958 Models, Molecular Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures. Molecular Models,Model, Molecular,Molecular Model
D008968 Molecular Conformation The characteristic three-dimensional shape of a molecule. Molecular Configuration,3D Molecular Structure,Configuration, Molecular,Molecular Structure, Three Dimensional,Three Dimensional Molecular Structure,3D Molecular Structures,Configurations, Molecular,Conformation, Molecular,Conformations, Molecular,Molecular Configurations,Molecular Conformations,Molecular Structure, 3D,Molecular Structures, 3D,Structure, 3D Molecular,Structures, 3D Molecular
D010100 Oxygen An element with atomic symbol O, atomic number 8, and atomic weight [15.99903; 15.99977]. It is the most abundant element on earth and essential for respiration. Dioxygen,Oxygen-16,Oxygen 16
D011789 Quantum Theory The theory that the radiation and absorption of energy take place in definite quantities called quanta (E) which vary in size and are defined by the equation E Quantum Theories,Theories, Quantum,Theory, Quantum
D003198 Computer Simulation Computer-based representation of physical systems and phenomena such as chemical processes. Computational Modeling,Computational Modelling,Computer Models,In silico Modeling,In silico Models,In silico Simulation,Models, Computer,Computerized Models,Computer Model,Computer Simulations,Computerized Model,In silico Model,Model, Computer,Model, Computerized,Model, In silico,Modeling, Computational,Modeling, In silico,Modelling, Computational,Simulation, Computer,Simulation, In silico,Simulations, Computer
D004058 Diffusion The tendency of a gas or solute to pass from a point of higher pressure or concentration to a point of lower pressure or concentration and to distribute itself throughout the available space. Diffusion, especially FACILITATED DIFFUSION, is a major mechanism of BIOLOGICAL TRANSPORT. Diffusions
D004987 Ethers Organic compounds having two alkyl or aryl groups bonded to an oxygen atom, as in the formula R1–O–R2.
D000473 Alkanes The generic name for the group of aliphatic hydrocarbons Cn-H2n+2. They are denoted by the suffix -ane. (Grant & Hackh's Chemical Dictionary, 5th ed) Alkane
D013816 Thermodynamics A rigorously mathematical analysis of energy relationships (heat, work, temperature, and equilibrium). It describes systems whose states are determined by thermal parameters, such as temperature, in addition to mechanical and electromagnetic parameters. (From Hawley's Condensed Chemical Dictionary, 12th ed) Thermodynamic

Related Publications

Grant D Smith, and Oleg Borodin, and Liyong Li, and Hojin Kim, and Qin Liu, and Jason E Bara, and Douglas L Gin, and Richard Nobel
August 2007, The journal of physical chemistry. B,
Grant D Smith, and Oleg Borodin, and Liyong Li, and Hojin Kim, and Qin Liu, and Jason E Bara, and Douglas L Gin, and Richard Nobel
October 2009, Physical chemistry chemical physics : PCCP,
Grant D Smith, and Oleg Borodin, and Liyong Li, and Hojin Kim, and Qin Liu, and Jason E Bara, and Douglas L Gin, and Richard Nobel
January 2009, The Journal of chemical physics,
Grant D Smith, and Oleg Borodin, and Liyong Li, and Hojin Kim, and Qin Liu, and Jason E Bara, and Douglas L Gin, and Richard Nobel
December 2008, The Journal of chemical physics,
Grant D Smith, and Oleg Borodin, and Liyong Li, and Hojin Kim, and Qin Liu, and Jason E Bara, and Douglas L Gin, and Richard Nobel
June 2006, The journal of physical chemistry. B,
Grant D Smith, and Oleg Borodin, and Liyong Li, and Hojin Kim, and Qin Liu, and Jason E Bara, and Douglas L Gin, and Richard Nobel
June 2010, The journal of physical chemistry. B,
Grant D Smith, and Oleg Borodin, and Liyong Li, and Hojin Kim, and Qin Liu, and Jason E Bara, and Douglas L Gin, and Richard Nobel
October 2007, Soft matter,
Grant D Smith, and Oleg Borodin, and Liyong Li, and Hojin Kim, and Qin Liu, and Jason E Bara, and Douglas L Gin, and Richard Nobel
January 2005, The Journal of chemical physics,
Grant D Smith, and Oleg Borodin, and Liyong Li, and Hojin Kim, and Qin Liu, and Jason E Bara, and Douglas L Gin, and Richard Nobel
November 2005, Inorganic chemistry,
Grant D Smith, and Oleg Borodin, and Liyong Li, and Hojin Kim, and Qin Liu, and Jason E Bara, and Douglas L Gin, and Richard Nobel
December 2015, The journal of physical chemistry. B,
Copied contents to your clipboard!