Room-Temperature Ionic Liquids: Solvents for Synthesis and Catalysis. 2

Hallett, Jason P.; Welton, Tom

doi:10.1021/cr1003248

Cited by 4,840 publications

(2,780 citation statements)

References 819 publications

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“…In this equation, we have introduced the dipole polarizability tensor α i of ion i, for a particular condensed phase configuration. Also included is the dipole-dipole interaction tensor, T (2) , whose components are defined by T (2) αβ = ∇ α ∇ β 1 r ij ; in practice, for a periodic system, it will be computed using the Ewald summation technique. 31,32 The first term on the right-hand side of the equation represents the direct contribution of the external electric field to the induced dipole; the second-term is the contribution of the reradiated electric fields due to the dipoles which are induced in all the other ions (j = i) in the sample.…”

Section: Beyond Force-matching: Direct Calculation Of Parametersmentioning

confidence: 99%

“…In the case of room-temperature ionic liquids, organic cations are involved, which opens the way for an almost infinite number of potential electrolytes exhibiting a wide range of physical and chemical properties. 2 Ionic liquids play an important role in many fields of chemistry and physics. Apart from the intrinsic interest for such systems, they have been studied by computer simulations in many contexts.…”

Section: Introductionmentioning

confidence: 99%

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Including many-body effects in models for ionic liquids

Salanne¹,

Rotenberg²,

Jahn³

et al. 2012

Theor Chem Acc

128

118

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Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here we present two models: The first one only includes dipole polarization effect, while the second also accounts for quadrupole polarization as well as the effects of compression and deformation of an ion by its immediate coordination environment. All the parameters involved in these models are extracted from first-principles density functional theory calculations. This step is routinely done through an extended force-matching procedure, which has proven to be very succesfull for molten oxides and molten fluorides. Recent developments based on the use of localized orbitals can be used to complement the force-matching procedure by allowing for the direct calculations of several parameters such as the individual polarizabilities.

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Section: Beyond Force-matching: Direct Calculation Of Parametersmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Including many-body effects in models for ionic liquids

Salanne¹,

Rotenberg²,

Jahn³

et al. 2012

Theor Chem Acc

128

118

View full text Add to dashboard Cite

show abstract

“…Many literature surveys are available to different audiences spanning disciplines from asymmetric catalysis, homogeneous catalysis, organic synthesis, green chemistry, biotransformations, analytical chemistry, industrial applications, enzymatic reactions and others. [3][4][5][6][7][8][9][10][11][12] Despite all advances on the basic properties, comprehension and use of ILs, there are still many things left to be achieved. And, somewhat surprising, their physical and chemical properties still have many issues under debate.…”

Section: Introductionmentioning

confidence: 99%

The impressive chemistry, applications and features of ionic liquids: properties, catalysis & catalysts and trends

Neto¹,

Spencer²

2012

J. Braz. Chem. Soc.

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Algumas das nossas contribuições para o desenvolvimento da área da catálise em líquidos iônicos são descritas. Além disto, o uso de ligantes ionofílicos bem como a utilização de catalisadores com "etiquetas iônicas" são apresentados e discutidos. Devido à importância dos líquidos iônicos, as suas propriedades fisicoquímicas de interesse bem como a sua organização supramolecular são temas discutidos.Some of our contributions to the development of catalysis in ionic liquids are described. Also, the use of ionophilic ligands and catalysts with ionic tags are presented and discussed. Due to the importance of ionic liquids, some physicochemical properties of interest and their supramolecular organization are described.

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“…Room-temperature ionic liquids (RTILs) [1][2][3][4][5][6][7][8][9][10][11] constitute an active research field.…”

Section: Introductionmentioning

confidence: 99%

“…5 Gas capture using ionic liquids stay somewhat apart from the mainstream efforts. 2 RTILs are famous for exhibiting extremely wide liquid temperature ranges, while preserving low volatility even at hundreds of degrees Celsius.…”

Section: Introductionmentioning

confidence: 99%

Polarization versus Temperature in Pyridinium Ionic Liquids

Chaban

Prezhdo

2014

J. Phys. Chem. B

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Abstract. Electronic polarization and charge transfer effects play a crucial role in thermodynamic, structural and transport properties of room-temperature ionic liquids (RTILs).These non-additive interactions constitute a useful tool for tuning physical chemical behavior of RTILs. Polarization and charge transfer generally decay as temperature increases, although their presence should be expected over an entire condensed state temperature range. For the first time, we use three popular pyridinium-based RTILs to investigate temperature dependence of electronic polarization in RTILs. Atom-centered density matrix propagation molecular dynamics, supplemented by a weak coupling to an external bath, is used to simulate the temperature impact on system properties. We show that, quite surprisingly, non-additivity in the cation-anion interactions changes negligibly between 300 and 900 K, while the average dipole moment increases due to thermal fluctuations of geometries. Our results contribute to the fundamental understanding of electronic effects in the condensed phase of ionic systems and foster progress in physical chemistry and engineering.

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Room-Temperature Ionic Liquids: Solvents for Synthesis and Catalysis. 2

Cited by 4,840 publications

References 819 publications

Including many-body effects in models for ionic liquids

Including many-body effects in models for ionic liquids

The impressive chemistry, applications and features of ionic liquids: properties, catalysis & catalysts and trends

Polarization versus Temperature in Pyridinium Ionic Liquids

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