Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid

Koller, Thomas M.; Ramos, Javier; Garrido, Nuno M.; Fröba, Andreas P.; Economou, Ioannis G.

doi:10.1080/00268976.2011.648965

Cited by 29 publications

(109 citation statements)

References 40 publications

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“…Nevertheless, the quality of each predictive method needs to be validated by comparison with experimental results. In previous studies, 13,14 we showed that equilibrium and transport property data for two tetracyanoborate-based ILs obtained from our MD simulations and experiments were in good agreement.…”

Section: ■ Introductionsupporting

confidence: 84%

“…Details on the functional form of the FF and the parameters of the various terms can be found in our previous study. 13 The reliability of the MD model was confirmed by the good agreement with our experimental data with deviations of less than ±0.3% for density and less than ±20% for dynamic viscosity as well as self-diffusivities of both ions. 4 ] resulted also in good predictions with comparable deviations from our experiments.…”

Section: ■ Molecular Dynamics (Md) Simulationsupporting

confidence: 77%

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Mutual and Self-Diffusivities in Binary Mixtures of [EMIM][B(CN)₄] with Dissolved Gases by Using Dynamic Light Scattering and Molecular Dynamics Simulations

et al. 2015

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Ionic liquids (ILs) are possible working fluids for the separation of carbon dioxide (CO2) from flue gases. For evaluating their performance in such processes, reliable mutual-diffusivity data are required for mixtures of ILs with relevant flue gas components. In the present study, dynamic light scattering (DLS) and molecular dynamics (MD) simulations were used for the investigation of the molecular diffusion in binary mixtures of the IL 1-ethyl-3-methylimidazolium tetracyanoborate ([EMIM][B(CN)4]) with the dissolved gases carbon dioxide, nitrogen, carbon monoxide, hydrogen, methane, oxygen, and hydrogen sulfide at temperatures from 298.15 to 363.15 K and pressures up to 63 bar. At conditions approaching infinite dilution of a gas, the Fick mutual diffusivity of the mixture measured by DLS and the self-diffusivity of the corresponding gas calculated by MD simulations match, which could be generally found within combined uncertainties. The obtained diffusivities are in agreement with literature data for the same or comparable systems as well as with the general trend of increasing diffusivities for decreasing IL viscosities. The DLS and MD results reveal distinctly larger molecular diffusivities for [EMIM][B(CN)4]-hydrogen mixtures compared to mixtures with all other gases. This behavior results in the failure of an empirical correlation with the molar volumes of the gases at their normal boiling points. The DLS experiments also showed that there is no noticeable influence of the dissolved gas and temperature on the thermal diffusivity of the studied systems.

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Section: ■ Introductionsupporting

confidence: 84%

Section: ■ Molecular Dynamics (Md) Simulationsupporting

confidence: 77%

Mutual and Self-Diffusivities in Binary Mixtures of [EMIM][B(CN)₄] with Dissolved Gases by Using Dynamic Light Scattering and Molecular Dynamics Simulations

et al. 2015

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“…The density resulting from the MD simulation of each of the ionic liquids is in good agreement with the experimental value. The calculated densities (in g·cm −3 ) are (experimental values in parentheses): [30,38]. In this work, the MD simulations were used to calculate the time correlation function of anion reorientation in order to compare with the results obtained from the Raman band shape analysis.…”

Section: Computational Detailsmentioning

confidence: 99%

Raman band shape analysis of cyanate-anion ionic liquids

Penna

Faria

Ribeiro

2015

Journal of Molecular Liquids

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“…[39][40][41]43,59,60 The united-atom (UA) model is traditionally one of the most popular coarse-graining schemes used to model IL systems [61][62][63][64] as well as hydrocarbon systems in general. One critical problem in computational studies is that the bulky and asymmetric tetraalkylphosphonium cations generally consisting of a large number of atoms, and the strong correlations between ionic groups due to long-range electrostatic interactions, lead to their viscous behavior, and thus molecular simulations at large length and long time scales are needed to obtain reliable results.…”

Section: Introductionmentioning

confidence: 99%

“…One critical problem in computational studies is that the bulky and asymmetric tetraalkylphosphonium cations generally consisting of a large number of atoms, and the strong correlations between ionic groups due to long-range electrostatic interactions, lead to their viscous behavior, and thus molecular simulations at large length and long time scales are needed to obtain reliable results. [61][62][63][64][67][68][69] Currently, several coarse-graining approaches are available to determine effective interaction potentials between UA sites from atomistic simulation results. In addition to the benefit of computational efficiency, it is also expected that coarse-grained models can reveal essential structural properties of ILs at a mesoscopic level by integrating over less important degrees of freedom at the atomic scale.…”

Section: Introductionmentioning

confidence: 99%

Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid

Wang

Sarman

et al. 2015

Phys. Chem. Chem. Phys.

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A multiscale modeling protocol was sketched for the trihexyltetradecylphosphonium chloride ([P6,6,6,14]Cl) ionic liquid (IL). The optimized molecular geometries of an isolated [P6,6,6,14] cation and a tightly bound [P6,6,6,14]Cl ion pair structure were obtained from quantum chemistry ab initio calculations. A cost-effective united-atom model was proposed for the [P6,6,6,14] cation based on the corresponding atomistic model. Atomistic and coarse-grained molecular dynamics simulations were performed over a wide temperature range to validate the proposed united-atom [P6,6,6,14] model against the available experimental data. Through a systemic analysis of volumetric quantities, microscopic structures, and transport properties of the bulk [P6,6,6,14]Cl IL under varied thermodynamic conditions, it was identified that the proposed united-atom [P6,6,6,14] cationic model could essentially capture the local intermolecular structures and the nonlocal experimental thermodynamics, including liquid density, volume expansivity and isothermal compressibility, and transport properties, such as zero-shear viscosity, of the bulk [P6,6,6,14]Cl IL within a wide temperature range.

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Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid

Cited by 29 publications

References 40 publications

Mutual and Self-Diffusivities in Binary Mixtures of [EMIM][B(CN)₄] with Dissolved Gases by Using Dynamic Light Scattering and Molecular Dynamics Simulations

Mutual and Self-Diffusivities in Binary Mixtures of [EMIM][B(CN)₄] with Dissolved Gases by Using Dynamic Light Scattering and Molecular Dynamics Simulations

Raman band shape analysis of cyanate-anion ionic liquids

Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid

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Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid

Cited by 29 publications

References 40 publications

Mutual and Self-Diffusivities in Binary Mixtures of [EMIM][B(CN)4] with Dissolved Gases by Using Dynamic Light Scattering and Molecular Dynamics Simulations

Mutual and Self-Diffusivities in Binary Mixtures of [EMIM][B(CN)4] with Dissolved Gases by Using Dynamic Light Scattering and Molecular Dynamics Simulations

Raman band shape analysis of cyanate-anion ionic liquids

Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid

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Product

Resources

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Mutual and Self-Diffusivities in Binary Mixtures of [EMIM][B(CN)₄] with Dissolved Gases by Using Dynamic Light Scattering and Molecular Dynamics Simulations

Mutual and Self-Diffusivities in Binary Mixtures of [EMIM][B(CN)₄] with Dissolved Gases by Using Dynamic Light Scattering and Molecular Dynamics Simulations