Molecular dynamics simulation of imidazolium-based ionic liquids. II. Transport coefficients was written by Kowsari, M. H.;Alavi, Saman;Ashrafizaadeh, Mahmud;Najafi, Bijan. And the article was included in Journal of Chemical Physics in 2009.Recommanded Product: 1-Methyl-3-propylimidazolium Chloride This article mentions the following:
A systematic mol. dynamics study is performed to determine the dynamics and transport properties of 12 room-temperature ionic liquids family with 1-alkyl-3-methylimidazolium cation, [amim]+ (alkyl = Me, Et, Pr, and butyl), with counterions, PF6–, NO3–, and Cl–. The goal of the work is to provide mol. level understanding of the transport coefficients of these liquids as guidance to experimentalists on choosing anion and cation pairs to match required properties of ionic liquid solvents. In the earlier paper (Part I), we characterized the dynamics of ionic liquids and provided a detailed comparison of the diffusion coefficients for each ion using the Einstein and Green-Kubo formulas. In this second part, other transport properties of imidazolium salts are calculated, in particular, the elec. conductivity is calculated from the Nernst-Einstein and Green-Kubo formulas. The viscosity is also determined from the Stokes-Einstein relation. The results of the calculated transport coefficients are consistent with the previous computational and exptl. studies of imidazolium salts. Generally, the simulations give elec. conductivity lower than experiment while the viscosity estimate is higher than experiment Within the same cation family, the ionic liquids with the NO3– counterion have the highest elec. conductivities: σ[NO3]– > σ[PF6]– > σ[Cl]–. The [dmim][X] series, due to their sym. cationic structure and good packing and the [bmim][X] series due to higher inductive van der Waals interactions of [bmim]+, have the highest viscosities in these ionic liquid series. Our simulations show that the major factors determining the magnitude of the self-diffusion, elec. conductivity, and viscosity are the geometric shape, ion size, and the delocalization of the ionic charge in the anion. (c) 2009 American Institute of Physics. In the experiment, the researchers used many compounds, for example, 1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8Recommanded Product: 1-Methyl-3-propylimidazolium Chloride).
1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8) belongs to imidazole derivatives. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole has become an important synthon in the development of new drugs. Imidazole based anticancer drug find applications in cancer chemotherapy. It is used as buffer component for purification of the histidine tagged recombinant proteins in immobilized metal-affinity chromatography (IMAC).Recommanded Product: 1-Methyl-3-propylimidazolium Chloride
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem