Thermodynamic properties of 1-nutyl-3-methylimidazolium chloride (C4mim[Cl]) ionic liquid

Zhang, Mingming; Kamavaram, Venkat; Reddy, Ramana G.

doi:10.1007/s11669-005-0131-3

Cited by 12 publications

(15 citation statements)

References 10 publications

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“…An estimate of the statistical error is given in parentheses. The experimental value of C P at the present temperature is of 340.37 J mol –1 K –1 .…”

Section: Resultsmentioning

confidence: 57%

“…The results are shown in Table . Just as for the solid, the purely classical heat capacities are about twice the experimental values, but when a quantum mechanical correction term is added the situation looks much brighter, and all results end up within 10% of the experimental value of 340.37 J mol –1 K –1 .…”

Section: Resultsmentioning

confidence: 83%

“…The molar heat capacity at constant pressure, C P , of [BMIM]Cl has been determined experimentally − at T = 298 K to 275.98–322.7 J mol –1 K –1 . Here, C P at T = 298 K for each of the two polymorphs was calculated using eq for each of the three force fields, both with full and scaled charges.…”

Section: Resultsmentioning

confidence: 99%

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Molecular Dynamics Simulations of the Ionic Liquid 1-n-Butyl-3-Methylimidazolium Chloride and Its Binary Mixtures with Ethanol

Chen

Pendrill

Widmalm

et al. 2014

J. Chem. Theory Comput.

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Room temperature ionic liquids (ILs) of the imidazolium family have attracted much attention during the past decade for their capability to dissolve biomass. Besides experimental work, numerous compuational studies have been concerned with the physical properties of both neat ILs and their interactions with different solutes, in particular, carbohydrates. Many classical force fields designed specifically for ILs have been found to yield viscosities that are too high for the liquid state, which has been attributed to the fact that the effective charge densities are too high due to the lack of electronic polarizability. One solution to this problem has been uniform scaling of the partial charges by a scale factor in the range 0.6-0.9, depending on model. This procedure has been shown to improve the viscosity of the models, and also to positively affect other properties, such as diffusion constants and ionic conductivity. However, less attention has been paid to how this affects the overall thermodynamics of the system, and the problems it might create when the IL models are combined with other force fields (e.g., for solutes). In the present work, we employ three widely used IL force fields to simulate 1-n-butyl-3-methyl-imidazolium chloride in both the crystal and the liquid state, as well as its binary mixture with ethanol. Two approaches are used: one in which the ionic charge is retained at its full integer value and one in which the partial charges are uniformly reduced to 85%. We investigate and calculate crystal and liquid structures, molar heat capacities, heats of fusion, self-diffusion constants, ionic conductivity, and viscosity for the neat IL, and ethanol activity as a function of ethanol concentration for the binary mixture. We show that properties of the crystal are less affected by charge scaling compared to the liquid. In the liquid state, transport properties of the neat IL are generally improved by scaling, whereas values for the heat of fusion are unaffected, and results for the heat capacity are ambiguous. Neither full nor reduced charges could reproduce experimental ethanol activities for the whole range of compositions.

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“…An estimate of the statistical error is given in parentheses. The experimental value of C P at the present temperature is of 340.37 J mol –1 K –1 .…”

Section: Resultsmentioning

confidence: 57%

Section: Resultsmentioning

confidence: 83%

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Molecular Dynamics Simulations of the Ionic Liquid 1-n-Butyl-3-Methylimidazolium Chloride and Its Binary Mixtures with Ethanol

Chen

Pendrill

Widmalm

et al. 2014

J. Chem. Theory Comput.

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“…. The calculated densities are compared with the experimental values for all the investigated ionic liquids. − The calculated energetic properties are compared with the available data of [C 2 C 1 im]BF 4 , [C 4 C 1 im]BF 4 , [C 4 C 1 im]PF 6 , [C 1 C 1 im]TFSA, [C 2 C 1 im]TFSA, [C 4 C 1 im]TFSA, and [C 4 C 1 im]CF 3 SO 3 for heat of vaporization ,,− and [C 4 C 1 im]Cl, [C 2 C 1 im]BF 4 , [C 4 C 1 im]BF 4 , [C 4 C 1 im]PF 6 , [C 2 C 1 im]TFSA, [C 4 C 1 im]TFSA, [C 4 C 1 im]CF 3 SO 3 , and [N 4111 ]TFSA for heat capacity. ,− …”

Section: Resultsmentioning

confidence: 99%

Self-Consistent Scheme Combining MD and Order-N DFT Methods: An Improved Set of Nonpolarizable Force Fields for Ionic Liquids

Ishii

Matubayasi

2019

J. Chem. Theory Comput.

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The nonpolarizable force field of ionic liquids is tuned by using the self-consistent scheme of molecular dynamics (MD) simulation and first-principles calculation based on the order-N density functional theory (DFT). The atomic charges are determined by using the whole MD cell for DFT calculation and accounts effectively for the many-body effects of charge transfer and intramolecular polarization. The charges represent effective interactions in the condensed phase within the framework of the nonpolarizable force field and can be an alternative for an explicitly many-body model incorporating, for example, polarizability. Here we demonstrate the performance of nonpolarizable force field determined with the MD-DFT self-consistent scheme in imidazolium-, pyrrolidinium-, and ammonium-based ionic liquids. The variation ranges of molecular charges are much larger with the compositions of the ionic liquid than with the thermodynamic conditions, and the charge-ordering structures become systematically weaker with the effective charges. For energetic properties, while the calculated heat of vaporization depends on the atomic and molecular charges, the corresponding heat capacity is not strongly affected by the DFT-based variation. For transport properties, the self-diffusion coefficient, electrical conductivity, and viscosity vary much more in the self-consistent scheme. The effective DFT charge is observed to enhance the fluidity of ionic liquids and improve the accuracy of electrical conductivity and viscosity. This is due to the weakened interactions among the ions, and the too slow motions observed with a full-charge model are well corrected through the iteration of MD and DFT. We therefore conclude that the set of nonpolarizable force fields obtained with the MD-DFT self-consistent scheme leads to better description of transport properties of ionic liquids.

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“…Heat capacity of [C 4 mim][(C 2 F 5 ) 3 PF 3 ] and other ionic liquids with the same cation, as a function of temperature. (Black) □[C 4 mim][(C 2 F 5 ) 3 PF 3 ], this work; (green) +[C 4 mim][(CF 3 SO 2 ) 2 N]; (orange) ●[C 4 mim][p-CH 3 C 6 H 5 SO 3 ]; (brown) △[C 4 mim][FeCl 4 ]; (black) ●[C 4 mim][PF 6 ]; (red) ○[C 4 mim][(CN) 2 N]; (blue) ▲[C 4 mim][BF 4 ]; aand (green) ◇[C 4 mim][Cl] . …”

Section: Results and Discussionmentioning

confidence: 99%

Thermophysical Properties of 1-Butyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate, [C₄mim][(C₂F₅)₃PF₃], and of Its IoNanofluid with Multi-Walled Carbon Nanotubes

et al. 2021

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Thermophysical properties of 1-butyl-3-methylimidazoliumtris-(pentafluoroethyl) trifluorophosphate, [C 4 mim][(C 2 F 5 ) 3 PF 3 ] (CAS RN 917762-91-5) ionic liquid, were measured in the temperature range T = (283.15−353.15) K, at P = 0.1 MPa. These properties include density, isobaric heat capacity, speed of sound, refractive index, viscosity, and thermal conductivity and their correlation as a function of temperature. Data obtained were compared with the available literature, whenever available. Comparison of these results with those reported for ILs with the same cation or anion is presented and discussed. Derived quantities such as isobaric expansivity and isothermal and isentropic compressibility were also estimated. Arrhenius, Ghatee, Vogel− Fulcher−Tammann, and IUPAC equations were applied to correlate viscosity data dependence on temperature, the last one being more effective and accurate. An estimation method for thermal conductivity of ILs was applied. Calculated values by this equation deviate from the experimental data between −15.6% at 293 K and −17.9% at 353 K, within the mutual uncertainty of these data and estimation. The thermal conductivity of the IoNanofluid made from the dispersion of multi-walled carbon nanotubes (1% wt MWCNTs) in [C 4 mim][(C 2 F 5 ) 3 PF 3 ] was determined. The enhancement in thermal conductivity due to the presence of MWCNTs was found to vary between 4% at 293 K and 9.6% at 353 K, an average of 6.2%, weakly dependent on temperature.

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Thermodynamic properties of 1-nutyl-3-methylimidazolium chloride (C4mim[Cl]) ionic liquid

Cited by 12 publications

References 10 publications

Molecular Dynamics Simulations of the Ionic Liquid 1-n-Butyl-3-Methylimidazolium Chloride and Its Binary Mixtures with Ethanol

Molecular Dynamics Simulations of the Ionic Liquid 1-n-Butyl-3-Methylimidazolium Chloride and Its Binary Mixtures with Ethanol

Self-Consistent Scheme Combining MD and Order-N DFT Methods: An Improved Set of Nonpolarizable Force Fields for Ionic Liquids

Thermophysical Properties of 1-Butyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate, [C₄mim][(C₂F₅)₃PF₃], and of Its IoNanofluid with Multi-Walled Carbon Nanotubes

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Thermodynamic properties of 1-nutyl-3-methylimidazolium chloride (C4mim[Cl]) ionic liquid

Cited by 12 publications

References 10 publications

Molecular Dynamics Simulations of the Ionic Liquid 1-n-Butyl-3-Methylimidazolium Chloride and Its Binary Mixtures with Ethanol

Molecular Dynamics Simulations of the Ionic Liquid 1-n-Butyl-3-Methylimidazolium Chloride and Its Binary Mixtures with Ethanol

Self-Consistent Scheme Combining MD and Order-N DFT Methods: An Improved Set of Nonpolarizable Force Fields for Ionic Liquids

Thermophysical Properties of 1-Butyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate, [C4mim][(C2F5)3PF3], and of Its IoNanofluid with Multi-Walled Carbon Nanotubes

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Product

Resources

About

Thermophysical Properties of 1-Butyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate, [C₄mim][(C₂F₅)₃PF₃], and of Its IoNanofluid with Multi-Walled Carbon Nanotubes