A combined molecular dynamic simulation and experimental study of thermo-physical properties of the new synthesized amino acid-based ionic liquids

Liquid Structure of Ionic Liquids with [NTf2]− Anions, Derived from Neutron Scattering

“…These findings correspond to a MD simulation study on [C 10 mim] + ILs with amino acid-derived anions. 70 On the other hand, carbons adjacent to charged centers showed features at 10 Å for C 2 in [C 10 mim][NTf 2 ] and 11 Å for C 1P in [P 666,14 ][NTf 2 ], in both cases perfectly aligned with the corresponding cation–cation correlation ( Figure 6 ).…”

“…There is also evidence for a longer-range order, with pronounced second shell correlation peaks at 8–9 Å, which maps to typical cation–cation separation distance and shows evidence of longer length scale oscillation in the structure. These findings correspond to a MD simulation study on [C 10 mim] + ILs with amino acid-derived anions . On the other hand, carbons adjacent to charged centers showed features at 10 Å for C 2 in [C 10 mim][NTf 2 ] and 11 Å for C 1P in [P 666,14 ][NTf 2 ], in both cases perfectly aligned with the corresponding cation–cation correlation (Figure ).…”

Electronic Structure and Lithium Diffusion in LiAl2(OH)6Cl Studied by First Principle Calculations

“…This can be explained by the heavier mass and higher charge of Al compared to Li. Within larger time intervals, the values of MSD increase with time as observed in [28]. In many kinds of lithium superionic conductors, e.g., Li 3 Y(PSO 4 ) 2 , Li 5 PSO 4 Cl 2 [29], and Li 7 P 3 S 11 [30], an open site due to Li + diffusion is found to be occupied by another Li + within 10 ps.…”

“…To further study the different behaviors of Li and Al in LiAl 2 (OH) 6 Cl during the heating process, the mean square displacement (MSD) of Li and Al at 500 K were calculated and are presented in Figure 5. MSD is defined as [28]:MSD=true1N<∑i=1N|ric(t)−ric(0)|2>, where N represents the number of type- c atoms in the system, while <A> denotes the ensemble average of a physical quantity, A. As it is known that the timescale of the Li diffusion process is of the order of picoseconds, it can be analyzed by MD simulations.…”

“…From the MSD vs. t curve, the diffusion coefficient, D , can be calculated as follows:Dc=12dlimt→∞(ddtMSD), Dc=12d(MSDt), where d indicates the dimension of the system [28,29]. Equation (4) reduces to Equation (5) if the time dependence of MSD is approximately linear, which holds true in most cases.…”