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The interfacial structures and macroscopic properties of electrical double layer for 1-ethyl-3-methyl-imidazolium phenyl alanine ([EMIM][PHE]), as an amino acid ionic liquid (AAIL), have been investigated by molecular dynamics simulation and compared with conventional [EMIM][PF6] IL. Results of bulk state showed that hydrogen atoms of ring in [EMIM]+ are capable to form hydrogen bond with the nitrogen and oxygen of [PHE]−. The number of these hydrogen bonds enhances if IL is introduced to graphene sheet. Surprisingly, it was observed that anion-anion hydrogen bond is also probable for [EMIM][PHE]. Introducing the AAIL to graphene does not affect number of this anion-anion hydrogen bond. Being in touch with graphene or not, the main correlation regime between anion and cation is the tail-ring for studied systems. It was observed that phenyl ring of [PHE]− acts as an inhibitor for [EMIM]+ to form π-π stacking with graphene. This behavior leads to higher accumulation of [PHE]− than [EMIM]+ in the first layer. In the current study, a responding electrical potential for an assumed supercapacitor was also introduced. Responding potential of [EMIM][PHE] is lower than [EMIM][PF6].

The systems composed of metal nanoclusters in ionic liquids are relevant for applications in lubrication, electrochemical devices, catalysis, and chemical processes. The mechanism of solvation and interactions of these systems are not understood at present. In this work, we have simulated iron nanoclusters with different sizes in ionic liquid 1-butyl-1,1,1-trimethylammonium methane sulfonate [N1114][C1SO3] at two temperatures (300 and 500K) and at atmospheric pressure. We have investigated the effects of cluster size and the temperature on some of the thermodynamics, structural and dynamical properties of the systems. Our results also show that the absolute value of solvation energy increases as the nanocluster size increases. Also the absolute solvation energy increases as the temperature increases. It is also shown that the effect of the cluster size is much more than the effect of the temperature. Our structural investigations indicate at least two shells (a double layer) around the nanocluster and the anions are closer to the cluster surface than the cations. The self-diffusion coefficients of cations, anions, and iron clusters have been also presented and discussed in this work.

The role of hydrogen bond interaction on the structural orientation of pure alkanolamines, monoethanolamine (MEA), diethanolamine (DEA), and methyl diethanolamine (MDEA), was under consideration by computer simulation, molecular dynamics simulation as well as density functional theory. Molecular dynamics simulations were carried out at different pressures and temperatures to discover structural stability. A comprehensive force field validation was performed to obtain accurate density. It was also observed that independent of pressure and temperature, MEA molecules prefer head-tail parallel orientation, DEA molecules show both vertical and parallel orientation, and MDEA molecules favor parallel arrangement in liquid state. The probability of hydrogen bond as a substantial intermolecular interaction was also investigated and substantial sites were evaluated. Intermolecular and intramolecular energy, hydrogen bond strength, and transport properties, as well as cluster formation, were investigated to offer an irrefutable proof on structural orientation. Ab initio computation by analyzing frequency, stabilization energy, and electron location function confirmed similar orientation, proposed by molecular dynamics simulation.

The effect of methanol group on absorption of SO2 by diamine compound was investigated via density functional theory. It was observed that the presence of methanol group increases the binding energy of absorption. According to the result of binding energy, the di-methanol-diamine (D-b) structure can be the best diamine for SO2 absorption and the results of Gibbs energy verified the most thermodynamically favorable structure. According to the weak energy analysis, the absorption interactions in D-b are both vdW and HB interactions. The result of second-order perturbation energy showed that the interaction of the donor atom of diamine with antibonding orbital of S-O (BD*S) in D-b is the highest which points to the most stable structure. According to molecular frontier orbital analysis, it can be concluded that the absorption of SO2 on the diamines is not very strong and desorption of SO2 would be easier than that the strong chemical absorption.

Two relatively new amino acid ionic liquids (AAILs) were simulated in pure bulk and double layer by molecular dynamics, to investigate how carboxylic group affects thermophysical properties. In this respect, the hydrogen bond plays an important role in determining thermophysical properties of the AAILs. The carboxylic group changes the dominant hydrogen bond site in the molecule. In addition, the presence of a carboxylic group surprisingly leads to anion-anion hydrogen bond interaction. Introducing the AAIL to the graphene nanosheet is accompanied by a decrease in the number of anion-anion hydrogen bonds. Potential of mean force showed that the carboxylic group also decreases the interaction of anion-graphene. The presence of the carboxylic group decreases the response potential (voltage) of the AAIL as an electrolyte for supercapacitor application.