Molecular Dynamics Simulation of Ionic Liquids:  The Effect of Electronic Polarizability

Yan, Tianying; Burnham, Christian J.; Pópolo, Mario G. Del; Voth, Gregory A.

doi:10.1021/jp047619y

Cited by 408 publications

(539 citation statements)

References 27 publications

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“…It is worth noticing that an increasing number of studies on room-temperature ionic liquids have involved models similar in spirit to the PIM (they mainly differ due to the choice of Lennard-Jones form to represent the van der Waals interactions). [120][121][122][123][124] For the moment the force-matching procedure was not used in these works, but we have recently extended it to the case of the 1-ethyl-3-methylimidazolium tetrachloroaluminate ionic liquid. 23 …”

Section: Discussionmentioning

confidence: 99%

Including many-body effects in models for ionic liquids

Salanne¹,

Rotenberg²,

Jahn³

et al. 2012

Theor Chem Acc

127

118

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Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here we present two models: The first one only includes dipole polarization effect, while the second also accounts for quadrupole polarization as well as the effects of compression and deformation of an ion by its immediate coordination environment. All the parameters involved in these models are extracted from first-principles density functional theory calculations. This step is routinely done through an extended force-matching procedure, which has proven to be very succesfull for molten oxides and molten fluorides. Recent developments based on the use of localized orbitals can be used to complement the force-matching procedure by allowing for the direct calculations of several parameters such as the individual polarizabilities.

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Section: Discussionmentioning

confidence: 99%

Including many-body effects in models for ionic liquids

Salanne¹,

Rotenberg²,

Jahn³

et al. 2012

Theor Chem Acc

127

118

View full text Add to dashboard Cite

show abstract

“…A significant body of work has appeared recently on the modeling and simulation of the thermodynamic properties of ILs [14][15][16][17][18][19][20][21][22][23] and their mixtures. 24,25 Efforts have also been undertaken to calculate the viscosity of ILs using equilibrium molecular dynamics simulations, [26][27][28][29] nonequilibrium molecular dynamics methods such as periodic perturbation, 30 and reverse nonequilibrium molecular dynamics.…”

Section: Introductionmentioning

confidence: 99%

Viscosities of the Mixtures of 1-Ethyl-3-Methylimidazolium Chloride with Water, Acetonitrile and Glucose: A Molecular Dynamics Simulation and Experimental Study

et al. 2010

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A recently improved ionic liquid force field was used to compute the viscosity for binary and ternary mixtures of 1-ethyl-3-methylimidazolium chloride ([emim][Cl]) with water, acetonitrile, and glucose. For the same systems, experimental viscosity data are provided. The simulation and experimental results were in reasonable agreement. Simulations consistently overestimate the viscosities for the mixtures of [emim][Cl] and glucose while the viscosities of the mixtures of glucose and water are well reproduced. Both experiments and simulations show that the addition of acetonitrile reduces the viscosity of a solution of [emim][Cl] and glucose by more than an order of magnitude.

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“…These studies modeled bulk properties, such as melting points, 8 diffusion, [8][9][10][11][12] and viscosity. 8,9 Radial distribution functions 8,10,[12][13][14][15][16] and densities have also been calculated. 8,10,15,17 Dynamics simulations have revealed that 1-ethyl-3-methylimidazolium nitrate has diffusion properties similar to those of a supercooled liquid.…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure Studies of Tetrazolium-Based Ionic Liquids

2006

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New energetic ionic liquids are investigated as potential high energy density materials. Ionic liquids are composed of large, charge-diffuse cations, coupled with various (usually oxygen containing) anions. In this work, calculations have been performed on the tetrazolium cation with a variety of substituents. Density functional theory (DFT) with the B3LYP functional, using the 6-311G(d,p) basis set was used to optimize geometries. Improved treatment of dynamic electron correlation was obtained using second-order perturbation theory (MP2). Heats of formation of the cation with different substituent groups were calculated using isodesmic reactions and Gaussian-2 calculations on the reactants. The cation was paired with oxygen rich anions ClO4-, NO3-, or N(NO2)2-and those structures were optimized using both DFT and MP2. The reaction pathway for proton transfer from the cation to the anion was investigated. Disciplines Chemistry CommentsReprinted (adapted) ReceiVed: February 9, 2006; In Final Form: April 3, 2006 New energetic ionic liquids are investigated as potential high energy density materials. Ionic liquids are composed of large, charge-diffuse cations, coupled with various (usually oxygen containing) anions. In this work, calculations have been performed on the tetrazolium cation with a variety of substituents. Density functional theory (DFT) with the B3LYP functional, using the 6-311G(d,p) basis set was used to optimize geometries. Improved treatment of dynamic electron correlation was obtained using second-order perturbation theory (MP2). Heats of formation of the cation with different substituent groups were calculated using isodesmic reactions and Gaussian-2 calculations on the reactants. The cation was paired with oxygen rich anions ClO 4 -, NO 3 -, or N(NO 2 ) 2 -and those structures were optimized using both DFT and MP2. The reaction pathway for proton transfer from the cation to the anion was investigated.

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Molecular Dynamics Simulation of Ionic Liquids: The Effect of Electronic Polarizability

Cited by 408 publications

References 27 publications

Including many-body effects in models for ionic liquids

Including many-body effects in models for ionic liquids

Viscosities of the Mixtures of 1-Ethyl-3-Methylimidazolium Chloride with Water, Acetonitrile and Glucose: A Molecular Dynamics Simulation and Experimental Study

Electronic Structure Studies of Tetrazolium-Based Ionic Liquids

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