(253a) Molecular Simulations Of Ionic Liquids

Molecular Simulations of Ionic Liquids

Suojiang Zhang ,Kun Dong

Beijing Key Laboratory of Ionic Liquids Clean Process, State Key Laboratory of Multiphase Complex System, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China.

The complexity of interactions and diversity of combinations between cations and anions of have resulted in the further difficulty in applications of ionic liquids. The exploration of new functional ionic liquids is prompted to understand the structures and interactions in ionic liquids to correlate their properties.

 In our group, a CUDA-based GPU program was developed to accelerate the computations of nano- and micrometer levels of ionic liquids. The volatile of ionic liquids, the interactions of ionic liquids and cellulose, and water, and CO₂, and the nano-aggragate in ionic liquids have been investigated by molecular simulations. We found that the ions are pairware in gas phase when aprotic ionic liquids were diluted into the gas. [1] The hydrogen bonds are important between anion and cellulose, but the role of cations can not been ignored in dissolving cellulose. [2] We also found the special stable structure of the hydrophobic [Bmim][PF₆] at [Bmim][PF₆]-water interface, and the water is difficult to hydrate the ions. In addition, it is found that the distribution of CO₂ molecules and [Ppg]⁺ cations around [BF₄] anions are almost complementary when CO₂ molecules enter into [Ppg][BF₄] ionic liquids. In many neat ionic liquids and binary systems, ion-aggregate to form the nano-clusters is very common, in particular in the imidazolium-based ionic liquids with length of alkyl chain more than 4. [3]

[1] Kun Dong, Suojiang Zhang, et al. Phys. Chem. Chem. Phys., 2013, 15, 6034-6040.

[2] Yuling Zhao, Suojiang Zhang, et al. ChemPhysChem., 2012, 13, 3126– 3133

[3] Xiaomin Liu, Suojiang Zhang et al. J. Phys. Chem. B, 2012, 116, 4934-4942.