Density, local composition and diffusivity of aqueous choline chloride solutions: a molecular dynamics study

Plasticizing Effect of Choline Chloride/Urea Eutectic-Based Ionic Liquid on Physicochemical Properties of Agarose Films

“…The physical, as well as chemical properties of these ionic liquids are similar to air-and water-stable ionic liquids and have some superior characteristics with wide liquid-range (Abbott et al 2004). The components of the eutectic-based ionic liquid can be easily found because choline chloride has currently received widespread attention as a precursor for preparation of this ionic liquid (Abbott et al 2003) due to its low cost and its biodegradable and biocompatible properties (it is being widely used as a feed additive for livestock) (Morrow and Maginn 2004). Choline chloride could be complexed with metal chlorides (ZnCl 2 , SnCl 2 , FeCl 3 , etc.)…”

Selected biologically relevant ions at the air/water interface: A comparative molecular dynamics study

“…In the body, it is mainly found in phospholipids and it serves as a precursor for acetylcholine and betaine (trimethylglycine) [23]. It can also affect enzyme activity.…”

The second industrial fluid properties simulation challenge

“…The industrial fluid properties simulation challenge was established to meet this need. Our aims are to: In the first industrial fluid properties simulation challenge [3][4][5][6][7][8][9][10][11][12] academic groups and commercial molecular modeling companies were challenged to predict vapor-liquid equilibria, densities, and viscosities for a specified set of organic fluids, mixtures and aqueous solutions. Accurate benchmark values for the specified properties, based on experimental data, were obtained by teams at NIST and The Dow Chemical Company, and only revealed after entries had been submitted.…”

“…The results from the first challenge (announced at the AIChE Annual Meeting, 2002, and published in a special edition of Fluid Phase Equilibria [3][4][5][6][7][8][9][10][11][12]) showed that simulation methods could already provide accurate predictions of density for a wide range of molecule types -although care should be taken in selecting an appropriate forcefield for a given material. Reasonable results were obtained for vapor-liquid equilibria.…”

“…We would like to thank the attendees at the 2001 "Workshop in Predicting the Thermophysical Properties of Fluids by Molecular Simulation" [2] who started this whole process, and all the participants of the first industrial fluid properties simulation challenge [4][5][6][7][8][9][10][11][12]. We would like to thank the Computational Molecular Science and Engineering Forum (CoMSEF) of the American Institute of Chemical Engineers, and the Physical Division of the American Chemical Society (ACS) for their sponsorship; 3M Company, BP Amoco, The Dow Chemical Company, DuPont, and Mitsubishi Chemical Corporation for financial support.…”