Metal ion modeling using classical mechanics
Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …
biochemistry, and materials science. With computational tools increasingly becoming …
Molecular simulation of ionic liquids: current status and future opportunities
EJ Maginn - Journal of Physics: Condensed Matter, 2009 - iopscience.iop.org
Ionic liquids are salts that are liquid near ambient conditions. Interest in these unusual
compounds has exploded in the last decade, both at the academic and commercial level …
compounds has exploded in the last decade, both at the academic and commercial level …
Boosting the optimization of lithium metal batteries by molecular dynamics simulations: A perspective
The Li metal battery is attracting more and more attention in the field of electric vehicles
because of its high theoretical capacity and low electrochemical potential. But its inherent …
because of its high theoretical capacity and low electrochemical potential. But its inherent …
Molecular dynamics simulations of ionic liquids: cation and anion dependence of self-diffusion coefficients of ions
Molecular dynamics simulations of a series of ionic liquids [1-alkyl-3-methylimidazolium
(alkyl= methyl, ethyl, butyl, hexyl, and octyl), 1-butylpyridinium, N-butyl-N, N, N …
(alkyl= methyl, ethyl, butyl, hexyl, and octyl), 1-butylpyridinium, N-butyl-N, N, N …
Molecular dynamics simulation of imidazolium-based ionic liquids. I. Dynamics and diffusion coefficient
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 …
12 room-temperature ionic liquids of the 1-alkyl-3-methylimidazolium [amim]+( alkyl …
Transport properties of the ionic liquid 1-ethyl-3-methylimidazolium chloride from equilibrium molecular dynamics simulation. The effect of temperature
We present here equilibrium molecular dynamics simulation results for self-diffusion
coefficients, shear viscosity, and electrical conductivity in a model ionic liquid (1-ethyl-3 …
coefficients, shear viscosity, and electrical conductivity in a model ionic liquid (1-ethyl-3 …
Electronic Structure of the Surface of the Ionic Liquid [EMIM][Tf2N] Studied by Metastable Impact Electron Spectroscopy (MIES), UPS, and XPS
The near-surface electronic structure of the room-temperature ionic liquid (RT-IL) 1-ethyl-3-
methylimidazolium bis (trifluoromethylsulfonyl) imide ([EMIM][Tf2N]) has been investigated …
methylimidazolium bis (trifluoromethylsulfonyl) imide ([EMIM][Tf2N]) has been investigated …
Improved classical united-atom force field for imidazolium-based ionic liquids: tetrafluoroborate, hexafluorophosphate, methylsulfate, trifluoromethylsulfonate, acetate …
A cost-effective, classical united-atom (UA) force field for ionic liquids (ILs) was proposed,
which can be used in simulations of ILs composed by 1-alkyl-3-methyl-imidazolium cations …
which can be used in simulations of ILs composed by 1-alkyl-3-methyl-imidazolium cations …
Effect of alkyl chain branching on physicochemical properties of imidazolium-based ionic liquids
The branched ionic liquids (ILs) 1-(iso-alkyl)-3-methylimidazolium bis [(trifluoromethane)
sulfonyl] amide ([(N–2) mC N-1C1im][NTf2] with N= 3–7) were synthesized and their …
sulfonyl] amide ([(N–2) mC N-1C1im][NTf2] with N= 3–7) were synthesized and their …
Ionic Liquid/Metal–Organic Framework Composite for CO2 Capture: A Computational Investigation
A composite of ionic liquid [BMIM][PF6] supported on metal–organic framework IRMOF-1 is
investigated for CO2 capture by molecular computation. Due to the confinement effect, IL in …
investigated for CO2 capture by molecular computation. Due to the confinement effect, IL in …