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

Chen, Ting; Chidambaram, Mandan; Liu, Zhi Ping; Smit, Berend; Bell, Alexis T.

doi:10.1021/jp911372j

Cited by 55 publications

(56 citation statements)

References 61 publications

(99 reference statements)

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“…42 We mimic an infinite crystal structure by implementing periodic boundary conditions with a shifted LJ potential using a cutoff of 12 Å. LJ cross-interaction parameters were determined by the Lorentz−Berthelot mixing rules. 43 Pressures were converted to chemical potentials using the Peng−Robinson equation of state. 44 Figure S1 in the SI compares density calculations of methane at 1, 5.8, 35, and 65 bar using the TraPPE force field and the Peng−Robinson equation of state with experimental measurements.…”

Section: Evaluating Ppns For Methane Storagementioning

confidence: 99%

In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials

et al. 2014

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Porous polymer networks (PPNs) are a class of advanced porous materials that combine the advantages of cheap and stable polymers with the high surface areas and tunable chemistry of metal−organic frameworks. They are of particular interest for gas separation or storage applications, for instance, as methane adsorbents for a vehicular natural gas tank or other portable applications. PPNs are self-assembled from distinct building units; here, we utilize commercially available chemical fragments and two experimentally known synthetic routes to design in silico a large database of synthetically realistic PPN materials. All structures from our database of 18,000 materials have been relaxed with semiempirical electronic structure methods and characterized with Grand-canonical Monte Carlo simulations for methane uptake and deliverable (working) capacity. A number of novel structure−property relationships that govern methane storage performance were identified. The relationships are translated into experimental guidelines to realize the ideal PPN structure. We found that cooperative methane−methane attractions were present in all of the best-performing materials, highlighting the importance of guest interaction in the design of optimal materials for methane storage.

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Section: Evaluating Ppns For Methane Storagementioning

confidence: 99%

In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials

et al. 2014

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“…The result obtained means that a simple logarithmic mixing rule is not obeyed for EMIMAc-water system. Other approaches exist for the calculation of an ''additive'' viscosity of a binary mixture when the log-mixing rule does not work (for example, power law with the exponent 1/3 (Kendall and Monroe 1917) was applied to EMIMClwater mixtures (Chen et al 2010) or exponential approach requesting a fitting parameter was used for aqueous 1-alkyl-3-methyl imidazolium tetrafluoroborate blends (Rilo et al 2010)). A detailed study of EMIMAc-water properties is not in the scope of this work; other methods, more sensitive than viscosity, should be applied to clarify the type and mechanisms of EMIMAc-water interactions.…”

Section: Viscosity Of Emimac-water Mixturesmentioning

confidence: 99%

Influence of water on cellulose-EMIMAc solution properties: a viscometric study

Sescousse

Budtova

2011

Cellulose

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International audienceThe influence of water on cellulose dissolved in 1-ethyl-3-methylimidazolium acetate (EMIMAc) is analysed by measuring steady state viscosity of dilute solutions. The goal is to determine: (a) the maximal water content allowing keeping cellulose dissolved (in dilute regime) and (b) the influence of water on solution flow and cellulose hydrodynamic properties. Mixing EMIMAc and water is exothermal and EMIMAc-water viscosity does not obey a logarithmic mixing rule suggesting strong interactions between the components. Newtonian flow of cellulose-EMIMAc-water solutions was recorded at water concentrations below 15 wt% and a shear thinning was observed for higher water content. It was suggested that above 15 wt% water cellulose is not completely dissolved: swollen aggregates form a sort of a "suspension" which is structuring under shear. Cellulose intrinsic viscosity showed a peak at 10 wt% water-90 wt% EMIMAc. It was hypothesised that the addition of water leads to the formation of large cellulose aggregates due to the preferential cellulose-cellulose interaction

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“…As the viscosity is an intrinsic property of the solvent and the diffusion coefficient depends on the solute, the dimensionless Schmidt number that combine this two properties (Sc = ν/D) was also used to characterise the solute global mass transport through its environment [36][37]. Kinematic viscosities ν/m 2 s − 1 defined as the ratio between dynamic viscosity η/kg m − 1 s − 1 and density ρ/kg m − 3 were calculated from [36,[38][39][40] and are summarized as well in Table 1. In order to know if there are significant differences between: i) the calculated data of the diffusion coefficients using different electrochemical techniques, and ii) the calculated data at different temperatures, a two-way (temperature -technique) analysis of variance (ANOVA) [41] was carried out.…”

Section: Journal Of Electroanalytical Chemistry 804 (2017) 148-157mentioning

confidence: 99%

A comparative study of the cathodic behaviour of EuCl3 in two imidazolium chloride ionic liquids, the 1-butyl-3-methylimidazolium (C4mimCl) and the 1-ethyl-3-methylimidazolium (C2mimCl), on a glassy carbon electrode

Barrado

Rodríguez

Castrillejo

2017

Journal of Electroanalytical Chemistry

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A B S T R A C TThis work presents a comparative study of the electrochemical behaviour, on a glassy carbon electrode, of dissolved EuCl 3 in two chlorobasic ionic liquids, the 1-ethyl-3-methylimidazolium chloride, C 2 mimCl, and the 1-buthyl-3-methylimidazolium chloride, C 4 mimCl, over the temperature ranges 363-398 K and 343-363 K respectively. In both media, the electro-reduction of EuCl 6 3 − takes place via only one electrochemical step . The electrochemical system EuCl 6 4 − /Eu(0) has not been observed within the electrochemical window of both ILs, due to the prior reduction of the respective imidazolium cation from the solvents, which inhibits the electro-extraction of Eu (0) from the media on the GC electrode. The paper describes how several electrochemical techniques (e.g. cyclic voltammetry (CV), convolutive potential sweep voltammetry (CPSV), steady state voltammetry (SSV), chronopotentiometry (CP) and chronoamperometry (CA)) have been used experimentally: i) verifying assumptions used in their theoretical analysis, and ii) ensuring reproducible conditions at the electrode/electrolyte interface, with the aim to obtain highprecision measurements of the diffusion coefficient of EuCl 6 3 − . In order to know if there are discrepancies between the obtained data, a two-way analysis of variance, ANOVA, has been carried out. The analysis has shown that with a 95% confidence level there are no significant differences between the diffusion coefficients obtained by the different techniques. On the other hand, the diffusion coefficient of EuCl 6 3 − increases with the temperature following the Arrhenius law, being the activation energy for diffusion 40.4 ± 2.6 and 60.2 ± 1.8 kJ mol − 1 in C 2 mimCl and C 4 mimCl respectively. The dimensionless Schmidt numbers, defined as the ratio between solvent viscosity and solute diffusivity (Sc = ν/D), have also been calculated to characterise the solute global mass transport through its environment. On the GC electrode, the electro-reduction of EuCl 6 3 − to EuCl 6 4 − is a quasi-reversible process. Accurate values of the kinetic parameters (i.e. the intrinsic rate constant of charge transfer, k 0 , and the charge transfer coefficient, α), as well as the reversible half wave potential, E r 1/2 , have been obtained for the first time in the mentioned ionic liquids, by simulation of the cyclic voltammograms and logarithmic analysis of the voltammograms and convoluted curves.

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

Cited by 55 publications

References 61 publications

In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials

In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials

Influence of water on cellulose-EMIMAc solution properties: a viscometric study

A comparative study of the cathodic behaviour of EuCl3 in two imidazolium chloride ionic liquids, the 1-butyl-3-methylimidazolium (C4mimCl) and the 1-ethyl-3-methylimidazolium (C2mimCl), on a glassy carbon electrode

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