Intermolecular potentials for simulations of liquid imidazolium salts

Hanke, C. G.; Price, Sarah L.; Lynden‐Bell, R. M.

doi:10.1080/00268970010018981

Cited by 380 publications

(413 citation statements)

References 10 publications

Supporting

Mentioning

381

Contrasting

Unclassified

Order By: Relevance

“…[18][19][20][21][22][23][24] It is a sum of bond, angle, and dihedral deformation energies, the pairwise standard (6,12) Lennard-Jones potential representing the repulsive term and van der Waals interactions, and Coulombic interactions between atoms with charges q i . The parameters therein were taken from the general Amber force field.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Molecular Dynamics Study of Thermodynamic Scaling of the Glass-Transition Dynamics in Ionic Liquids over Wide Temperature and Pressure Ranges

2010

View full text Add to dashboard Cite

Experimentally, superpositioning of dynamic properties such as viscosity, relaxation times, or diffusion coefficients under different conditions of temperature T, pressure P, and volume V by the scaling variable TV γ (where γ is a material constant) has been reported as a general feature of many kinds of glass-forming materials. In the present work, molecular dynamics (MD) simulations have been performed to study the scaling of dynamics near the glass-transition regime of ionic liquids. Scaling in the simulated 1-ethyl-3-methylimidazolium nitrate (EMIM-NO 3 ) system has been tested over wide ranges of temperatures and pressures. TV γ scaling of the dynamics is well described by master curves with γ ) 4.0 ( 0.2 and 3.8 ( 0.2 for cation and anion, respectively. Structures and Coulombic terms of the corresponding states are found to be quite similar. The temperature and pressure dependence of the pair correlation function show similar trends and therefore can be superpositioned onto the master curve. Although the behaviors with γ ) 4 might be expected from the relation, γ ) n/3, for the dynamics with the soft-core-type potential U ) ε(σ/r) n , with n ) 12, pair potentials used in the MD simulation have a more complex form, and not all the repulsive terms can play their roles in the heterogeneous structures determined by ion-ion interactions. Scaling is related to the common part of effective potentials related to the pair correlation functions, including the many-body effect in real space.

show abstract

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Molecular Dynamics Study of Thermodynamic Scaling of the Glass-Transition Dynamics in Ionic Liquids over Wide Temperature and Pressure Ranges

2010

View full text Add to dashboard Cite

show abstract

“…[12] Testing these approximations has shown that using united atom potentials has an effect on the simulation quality. [13] However, using rigid molecules in a simulation may not be a large approximation as analysis of selected bond stretching, bending and torsional motions has shown that the imidazolium ring is almost rigid. [14] The AlCl 4 -anion has also been shown to be almost rigid.…”

Section: Force Field Developmentmentioning

confidence: 99%

“…Oscillations in the cation anion radial distribution functions have been foud to extend out to 4-5 solvation shells, significantly further than is typical for simple molecular liquids. [13,32] A good description of the electrostatic interactions between ions is vitally important for the accurate representation of ionic liquids. This has proven particularly true in the case of solvation, mixing and intefacial phenomena as outlined above.…”

Section: Force Field Developmentmentioning

confidence: 99%

“…The partial charges used in the simulation of imidazolium based ionic liquids has varied particularly widely. [12,33] Specifically the charges associated with the nitrogen atoms of the imidazolium ring vary from postive [11,21,30, 34] through neutral [15,17] to negative [12,13,33] depending on the parametrisation. Urahata and Ribeiro have commented upon this inconsistency, but they also note, however, that the dipole moments obtained from the calculations.…”

Section: Force Field Developmentmentioning

confidence: 99%

“…al. [13] 192 C 1 C 1 im + or C 2 C 1 im + cations, and Cl -or PF 6 -anions were simulated. For the imidazolium cation a rigid geometry based on the relevant X-ray optimisation and fixed except for the four major torsion angles of the butyl chain which were expanded in a Fourier series.…”

Section: Explicit Force Fieldsmentioning

confidence: 99%

See 2 more Smart Citations

The simulation of imidazolium-based ionic liquids†

Hunt

2006

Molecular Simulation

121

View full text Add to dashboard Cite

Ionic Liquids

Stark¹,

Seddon²

2007

Kirk-Othmer Encyclopedia of Chemical Technology

View full text Add to dashboard Cite

This article deals with the literature on ionic liquids, with the focus on nomenclature, preparation, and handling of the second‐generation ionic liquids. In the older (and some current) literature, ionic liquids are sometimes called liquid organic salts, fused salts, molten salts, ionic melts, NAILs (nonaqueous ionic liquids), room‐temperature ionic liquids, OILs (organic ionic liquids) and ionic fluids. Their most prominent feature, namely the potential of tuning their physical properties to suit a particular application, is discussed in detail. In addition, areas in which ionic liquids are already applied, and in which their properties promise favorable application in transition‐metal catalyzed reactions, are reviewed. In recent years, many ionic liquids have emerged as environmentally benign alternatives to volatile organic compounds (VOCs, such as trichloromethane, ethanenitrile and dimethylmethanamide), which cause emissions and effectively damage the ecological balance. The merit of ionic liquids, in this respect, is their negligibly small vapor pressure; therefore they are easily retained in a process. This concept has been realized, especially in preparative chemistry, as shown in many examples in this article: when used as solvents in catalytic processes, separation of the solvent (and the catalyst) from the product is facilitated, and recycling is easily possible.

show abstract

Intermolecular potentials for simulations of liquid imidazolium salts

Cited by 380 publications

References 10 publications

Molecular Dynamics Study of Thermodynamic Scaling of the Glass-Transition Dynamics in Ionic Liquids over Wide Temperature and Pressure Ranges

Molecular Dynamics Study of Thermodynamic Scaling of the Glass-Transition Dynamics in Ionic Liquids over Wide Temperature and Pressure Ranges

The simulation of imidazolium-based ionic liquids†

Ionic Liquids

Contact Info

Product

Resources

About