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Molecular dynamics simulations are used to study the dynamics and transport properties of 12 room-temperature ionic liquids of the 1-alkyl-3-methylimidazolium [amim](+) (alkyl = methyl, ethyl, propyl, and butyl) family with PF(6)(-), NO(3)(-), and Cl(-) counterions. The explicit atom transferable force field of Canongia Lopes et al. [J. Phys. Chem. B 108,(More)
The lattice Boltzmann method is employed for simulating the binary flow of Oxygen/Nitrogen mixture passing through a highly dense bed of spherical particles. Simulations are performed based on the latest proposed entropic lattice Boltzmann model for multi-component flows, using the D3Q27 lattice stencil. The curved solid boundary of the particles is(More)
Guest molecules in nonspherical cages of inclusion compounds can possess non-uniform spatial distributions and motion. This can lead to anisotropic lineshapes in the solid-state NMR spectra of the guest species. In this work, we use our previously developed molecular dynamics-based methodology to calculate the lineshape anisotropy of guest CO species in(More)
We use molecular dynamics simulations to study the structure, dynamics, and details of the mechanism of congruent melting of the equimolar mixture of 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl) imide with benzene, [emim][NTf(2)]C(6)H(6). Changes in the molecular arrangement, radial distribution functions, and the dynamic behavior of species(More)
In this work, a 19-bit Incompressible Generalized Lattice Boltzmann (IGLB) method has been proposed for three-dimensional incompressible fluid flow simulation, for the first time. Equilibrium moments in moment space are derived from an incompressible BGKLB method. The incompressible Navier–Stokes equations can be recovered through the Chapman-Enskog(More)
A meshless lattice Boltzmann numerical method is proposed. The collision and streaming operators of the lattice Boltzmann equation are separated, as in the usual lattice Boltzmann models. While the purely local collision equation remains the same, we rewrite the streaming equation as a pure advection equation and discretize the resulting partial(More)
A systematic molecular dynamics study is performed to determine the dynamics and transport properties of 12 room-temperature ionic liquids family with 1-alkyl-3-methylimidazolium cation, [amim](+) (alkyl = methyl, ethyl, propyl, and butyl), with counterions, PF(6)(-), NO(3)(-), and Cl(-). The goal of the work is to provide molecular level understanding of(More)
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