Structure of Alkylimidazolium-Based Ionic Liquids at the Interface with Vacuum and Water-A Molecular Dynamics Study was written by Konieczny, Jan K.;Szefczyk, Borys. And the article was included in Journal of Physical Chemistry B in 2015.Electric Literature of C18H31F6N3O4S2 This article mentions the following:
Ionic liquid (IL) interfaces with vacuum and water are studied by means of classical mol. dynamics simulations. Five ILs are compared: [C2mim][TfO], [C12mim][TfO], [C2mim][NTf2], [C8mim][NTf2] and [C12mim][NTf2], where [C2mim], [C8mim] and [C12mim] stand for 1-ethyl-, 1-octyl- and 1-dodecyl-3-methylimidazolium cation. Phys. properties – d., thermal expansion coefficient, compressibility, surface tension, heat of vaporization, self-diffusion coefficient, elec. conductivity and viscosity – are calculated and validated against exptl. values. The structure of the interfaces is compared in terms of the orientation of the mols. and segregation into layers. It is observed that ILs with short alkyl chains orient at the surface; however, there is no single preferred orientation. ILs with longer chains, on the other hand, orient with alkyl chains protruding into the vacuum at the IL/vacuum interface and into the bulk IL, at the IL/water interface. Anions and water mols. tend to associate with polar imidazolium groups. In the experiment, the researchers used many compounds, for example, 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5Electric Literature of C18H31F6N3O4S2).
3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5) belongs to imidazole derivatives. Imidazole is the basic core of some natural products such as histidine, purine, histamine and DNA based structures, etc. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. The pharmacophore of imidazole exists in bioactive compounds including amino acids, plant growth regulators and therapeutic agents.n increase of the alkyl chain length of the alcohols. Electric Literature of C18H31F6N3O4S2
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem