scholarly journals Predicting the melting point of imidazole-based ionic liquids using QSPR model based on SMILES optimal descriptors

2021 ◽  
Vol 859 (1) ◽  
pp. 012084
Author(s):  
Wenzhen Wang ◽  
Bo Yang ◽  
Xingang Jia
Keyword(s):  
Ionic Liquids ◽  
Melting Point ◽  
Qspr Model ◽  
Model Based

Novel Chemical Route to Size-Controlled Ta(0) and Ru-Ta Nanoparticles in Ionic Liquids

2012 ◽  
Vol 1473 ◽  
Author(s):  
Inga S. Helgadottir ◽  
Philippe P. Arquillière ◽  
Paul S. Campbell ◽  
Catherine C. Santini ◽  
P.-H. Haumesser
Keyword(s):  
Ionic Liquids ◽  
Melting Point ◽  
Metallic Nanoparticles ◽  
Room Temperature ◽  
Chemical Route ◽  
High Interest ◽  
Microelectronics Industry ◽  
Synthetic Routes ◽  
Size Controlled

ABSTRACTMetallic nanoparticles under 10 nm are of particular interest for the microelectronics industry. However, there is a lack of convenient synthetic routes to control their size Oxophilic metals, such as Ta, are also of high interest, however, the high oxophilicity and melting point makes the synthesis of such nanoparticles challenging. Making use of imidazolium-based ionic liquids, monodisperse zero-valent tantalum nanoparticles (Ta(0)NPs) have been successfully synthesised at room temperature by reduction of tris(neopentyl)neopentylidenetantalum(V). Furthermore; well size-controlled bimetallic Ru-Ta NPs have also been synthesized.

scholarly journals Performances of different DFT functionals to calculate the anodic limit of fluorinated sulphonyl-imide anions for lithium cells

2021 ◽  
Vol 2090 (1) ◽  
pp. 012078
Author(s):  
A Paolone ◽  
S Brutti
Keyword(s):  
Ionic Liquids ◽  
Lithium Batteries ◽  
Basis Set ◽  
Basis Sets ◽  
Computational Time ◽  
Generalized Gradient ◽  
Neutral Species ◽  
Generalized Gradient Approximation ◽  
Model Based ◽  
Computationally Expensive

Abstract In this paper we investigated the calculation of the anodic limit of two anions of ionic liquids, largely used as electrolyte of lithium batteries. Starting from a model based on calculations performed on single ions at the MP2 level of theory, we showed that the matching between calculation and experiments decreases while using more expanded basis set with respect to 6-31G**, possibly because of the destabilization of the neutral species when larger basis sets are considered. Additionally, in order to decrease the computational time, the performances for the calculation of the anodic limit obtained by means of a series of DFT functionals with increasing level of complexity (from the Generalized Gradient Approximation to the Range Separated Hybrid meta-Generalized Gradient Approximation) were compared. Overall, the best performing functionals are BMK, ωB97M-V and MN12-SX, while acceptable results can be obtained by M06-2X, M11, M08-HX and M11-L. Some less computationally expensive functionals, like CAM-B3LYP and ωB97X-D, also provide reasonable values of the anodic limit.

scholarly journals Predicting Melting Points of Biofriendly Choline-Based Ionic Liquids with Molecular Dynamics

2019 ◽  
Vol 9 (24) ◽  
pp. 5367 ◽  
Author(s):  
Karl Karu ◽  
Fred Elhi ◽  
Kaija Põhako-Esko ◽  
Vladislav Ivaništšev
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Melting Point ◽  
Chemical Space ◽  
Mean Square ◽  
Melting Points ◽  
Simulation Based ◽  
Predicted Values ◽  
Dynamics Simulations

In this work, we introduce a simulation-based method for predicting the melting point of ionic liquids without prior knowledge of their crystal structure. We run molecular dynamics simulations of biofriendly, choline cation-based ionic liquids and apply the method to predict their melting point. The root-mean-square error of the predicted values is below 24 K. We advocate that such precision is sufficient for designing ionic liquids with relatively low melting points. The workflow for simulations is available for everyone and can be adopted for any species from the wide chemical space of ionic liquids.

Melting point depression of ionic liquids confined in nanospaces

2006 ◽  
pp. 1828 ◽  
Author(s):  
Mitsuhiro Kanakubo ◽  
Yusuke Hiejima ◽  
Kimitaka Minami ◽  
Takafumi Aizawa ◽  
Hiroshi Nanjo
Keyword(s):  
Ionic Liquids ◽  
Melting Point ◽  
Melting Point Depression

Synthesis and Characterization of Super-Molecular Ionic Liquids

2011 ◽  
Vol 197-198 ◽  
pp. 906-910
Author(s):  
Hui Ru Liu ◽  
Li Qiang Lv ◽  
Xing Chen Zhang
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Melting Point ◽  
Quantum Chemical ◽  
Organic Molecules ◽  
Raw Materials ◽  
Ammonium Thiocyanate ◽  
Molar Ratio ◽  
Molecular Ion

This study concerned a novel super-molecular ionic liquid synthesized by ammonium thiocyanate and caprolactam. The physical characters such as melting point and electric conductivity were investigated. Results showed that the melting point is -12.2°C at the molar ratio of 3:1 (caprolactam/ammonium thiocyanate), which is much lower than raw materials. The electric conductivities of synthesized ionic liquids were close to that of imidazole ILs. The structure of ionic liquid was characterized by IR,1HNMR and quantum chemical calculations. It was shown that the NH4+cation connected with caprolactam organic molecules by hydrogen bonds, leading to the forming of a super-molecular ion. The electrostatic attraction of super-molecular ion with anion was decreased because of the larger volume of super-molecular ion than original cation, thus the melting point decreased. The key properties that distinguish super-molecular ionic liquid from other ILs were the presence of supermolecular ion, which can be used to build up a hydrogen-bonded network. This type ion liquid was named as super-molecular ion liquid.

scholarly journals Thermophysical Properties of Newly Synthesized Ammonium-Based Protic Ionic Liquids: Effect of Temperature, Anion and Alkyl Chain Length

Processes ◽  
2020 ◽  
Vol 8 (6) ◽  
pp. 742
Author(s):  
Nur Hidayah Zulaikha Othman Zailani ◽  
Normawati M. Yunus ◽  
Asyraf Hanim Ab Rahim ◽  
Mohamad Azmi Bustam
Keyword(s):  
Refractive Index ◽  
Ionic Liquids ◽  
Melting Point ◽  
Thermophysical Properties ◽  
Dynamic Viscosity ◽  
Alkyl Chain ◽  
Molecular Volume ◽  
Standard Entropy ◽  
Protic Ionic Liquids ◽  
Density Dynamic

Ionic liquids which are often classified as low melting point salts have received significant attention from research groups and industries to be used in a wide range of applications. Many of these applications require thorough knowledge on the thermophysical properties of the ionic liquids before utilizing their full potentials in various fields. In this work, a series of alkylammonium cation and carboxylate anion-based room temperature protic ionic liquids (PILs) were synthesized by varying length of alkyl chain of the cation from diethyl to dibutyl combined with pentanoate, hexanoate and heptanoate anions. These ammonium-based PILs named as diethylammonium pentanoate [DEA][C5], diethylammonium hexanoate [DEA][C6], diethylammonium heptanoate [DEA][C7], dibutylammonium pentanoate [DBA][C5], dibutylammonium hexanoate [DBA][C6] and dibutylammonium heptanoate [DBA][C7] were characterized using Nuclear Magnetic Resonance (NMR) spectroscopy. The thermophysical properties of the PILs namely density, dynamic viscosity and refractive index were measured and analyzed. Density, ρ and dynamic viscosity, η were determined at T = (293.15 to 363.15) K and refractive index, nD was measured at T = (293.15 to 333.15) K. The fitting parameters are proposed for the empirical correlations of density, dynamic viscosity and refractive index. The values of thermal expansion coefficient, αp, molecular volume, Vm, standard entropy, S° and lattice potential energy, Upot also have been calculated by using the specified equations. The thermal decomposition temperature, Td was also determined using a thermogravimetric analyzer (TGA) while the differential scanning calorimetry (DSC) technique provided the glass transition, Tg, melting point, Tm and crystallization, Tc temperatures of the PILs. The experimental results revealed that the dependency of the experimental values namely the ρ, η, nD, and Td on the alkyl chain of the anion, size of the cations and the temperature of measurement.

Sign in / Sign up

Export Citation Format

Share Document