The simulation of imidazolium-based ionic liquids†

Hunt, Patricia A.

doi:10.1080/08927020500486627

Cited by 119 publications

(33 citation statements)

References 85 publications

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“…In order to validate the force fields against available experimental results, radial and angular distribution functions, densities and diffusion coefficients were the first quantities investigated. The agreement between simulation results and experimental data were not always satisfactory, with some approximation in the functional form of the interaction potential being too crude [29]. In particular, it was shown that using an All Atom picture instead of a Unified Atoms Method was more effective in reproducing experimental densities [25].…”

Section: Introductionmentioning

confidence: 99%

Transport properties of room-temperature ionic liquids from classical molecular dynamics

Andreussi

Marzari

2012

The Journal of Chemical Physics

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Room-temperature ionic liquids (RTILs) have attracted much attention in the scientific community in the past decade due their novel and highly customizable properties. Nonetheless, their high viscosities pose serious limitations to the use of RTILs in practical applications. To elucidate some of the physical aspects behind transport properties of RTILs, extensive classical molecular dynamics calculations are reported. Here, in particular, bulk viscosities and ionic conductivities of butyl-methyl-imidazole based RTILs are presented over a wide range of temperatures. The dependence of the properties of the liquids on simulation parameters, e.g., system-size effects or the choice of the interaction potential, is analyzed in detail.

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Section: Introductionmentioning

confidence: 99%

Transport properties of room-temperature ionic liquids from classical molecular dynamics

Andreussi

Marzari

2012

The Journal of Chemical Physics

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“…Possessing such interesting properties, these compounds have received a lot of attention in the recent past 12–22. Supplementary to the experiments, a variety of computational studies have provided microscopic details of these systems 23–32…”

Section: Introductionmentioning

confidence: 99%

Zinc(II) Complexes of Ubiquitin: Speciation, Affinity and Binding Features

Arena

Fattorusso²,

Grasso

et al. 2011

Chemistry A European J

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Intraneuronal inclusions consisting of hypermetallated, (poly-)ubiquitinated proteins are a hallmark of neurodegeneration. To highlight the possible role played by metal ions in the dysfunction of the ubiquitin-proteasome system, here we report on zinc(II)/ubiquitin binding in terms of affinity constants, speciation, preferential binding sites and effects on protein stability and self-assembly. Potentiometric titrations allowed us to establish that at neutral pH only two species, ZnUb and Zn(2)Ub, are present in solution, in line with ESI-MS data. A change in the diffusion coefficient of ubiquitin was observed by NMR DOSY experiments after addition of Zn(II) ions, and thus indicates metal-promoted formation of protein assemblies. Analysis of (1)H, (15)N, (13)Cα and (13)CO chemical-shift perturbation after equimolar addition of Zn(II) ions to ubiquitin outlined two different metal-binding modes. The first involves a dynamic equilibrium in which zinc(II) is shared between a region including Met1, Gln2, Ile3, Phe4, Thr12, Leu15, Glu16, Val17, Glu18, Ile61 and Gln62 residues, which represent a site already described for copper binding, and a domain comprising Ile23, Glu24, Lys27, Ala28, Gln49, Glu51, Asp52, Arg54 and Thr55 residues. A second looser binding mode is centred on His68. Differential scanning calorimetry evidenced that addition of increasing amounts of Zn(II) ions does not affect protein thermal stability; rather it influences the shape of thermograms because of the increased propensity of ubiquitin to self-associate. The results presented here indicate that Zn(II) ions may interact with specific regions of ubiquitin and promote protein-protein contacts.

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“…Modern methods of computer modeling of the molecules of solvents, including ionic liquids [5,6] and polymer solvent solvate complexes [7,8], play an invaluable role in understanding the features of dissolution processes. Theoretical studies make it possible to explain the experimentally obtained characteristics and if there are not enough experimental data, to predict the behavior of a polymer during dissolution.…”

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confidence: 99%

Study of dissolution of cellulose in ionic liquids by computer modeling

et al. 2007

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Computer modeling of the geometry and electronic structure of the solvent and its complexes with water and cellobiose allowed: explaining the decrease in the dissolving power of an ionic liquid in the presence of water using data on the electronic structure of the molecules; determining the overall mechanism of solvation of cellulose by ionic liquids and other organic solvents; calculating the change in the energy in formation of a solvate complex of the elementary cellulose unit with 1-butyl-3-methylimidazolium chloride, which was -20.64 kcal/mole.Renewable fibre-forming polymers in nature have traditionally drawn the special attention of scientists and process engineers. Processing them from solutions is constantly being improved, and the search for new solvents plays an important role here. At the beginning of the last century, cellulose processing technologies were based on use of aqueous inorganic systems [1]. In the last quarter of the 20th century, production of viscose and cuprammonium fibres stopped for environmental considerations, and inorganic solvents were replaced by organic solvents [2]. Using N-methylmorpholine N-oxide (NMMO), it became possible to create a closed process cycle for production of hydrated cellulose fibres. Moreover, the relative instability of NMMO at temperatures above 100°C and some drawbacks of the fibres obtained from these solutions made it necessary to continue the search for promising solvents of cellulose. In 2001, ionic liquids [3] organic compounds whose molecules consist of a cation and an anion were proposed for this purpose. This highly polar solvents are in the liquid state at temperatures from ~50 to ~300°C, and solutions of cellulose in them are easily precipitated by water and produce fibres with good physicomechanical properties [4]. These solvents are still not used on the industrial scale, since they are manufactured in limited quantities and are thus expensive.Modern methods of computer modeling of the molecules of solvents, including ionic liquids [5,6] and polymer solvent solvate complexes [7,8], play an invaluable role in understanding the features of dissolution processes. Theoretical studies make it possible to explain the experimentally obtained characteristics and if there are not enough experimental data, to predict the behavior of a polymer during dissolution.We investigated the structural and energetic features of ionic liquids that determine their dissolving power with respect to cellulose and the characteristics of solvate complexes of cellulose with an ionic liquid. We used 1-butyl-3-methylimidazolium chloride with the following formula as the ionic liquid:where R = C 4 H 9 and anion B = Cl. Cellobiose, for which the characteristics of the geometry and electronic structure are reported in [7], was used as the model of cellulose. Calculation of the optimum geometric parameters (bond length, valence

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The simulation of imidazolium-based ionic liquids†

Cited by 119 publications

References 85 publications

Transport properties of room-temperature ionic liquids from classical molecular dynamics

Transport properties of room-temperature ionic liquids from classical molecular dynamics

Zinc(II) Complexes of Ubiquitin: Speciation, Affinity and Binding Features

Study of dissolution of cellulose in ionic liquids by computer modeling

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