Determination of Physical Properties of Ionic Liquids Using Molecular Simulations (original) (raw)
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Determination of Physical Properties of Energetic Ionic Liquids Using Molecular Simulations
2006
Pubic reporling burden for this wtlectr of infok mon is estimated to average = hour per respose, trrncdu g the time for revienig istions, searc g exsting data sources. gathering and rrivntaWii the data nestedad std comgteltng and rvedng thes coltectron of rnforrmaton. Send oomrnent, ragardang tfits bodnestmate or any other aspect of this cothction of tiunnalc. •dudng sugestiorrs for reduckrg this burden to Depeflrtrut of Daferree, Washingilon Headquarts Services. Directorate for Infornation Operations and Reports (0704-0188). 1215 Jefferson Davis H 41%my, Site 1204. Ahknon. VA 2-4302. Respondents should be we that nowithstendrrg any other provision of law, no person shal be subject to any penalty for f4&V to corzrpty wilh a collection of infornation if it does not disley a curyntly vaid OMB control nunber.
Physical Properties of Ionic Liquids: Database and Evaluation
Journal of Physical and Chemical Reference Data, 2006
A comprehensive database on physical properties of ionic liquids ͑ILs͒, which was collected from 109 kinds of literature sources in the period from 1984 through 2004, has been presented. There are 1680 pieces of data on the physical properties for 588 available ILs, from which 276 kinds of cations and 55 kinds of anions were extracted. In terms of the collected database, the structure-property relationship was evaluated. The correlation of melting points of two most common systems, disubstituted imidazolium tetrafluoroborate and disubstituted imidazolium hexafluorophosphate, was carried out using a quantitative structure-property relationship method.
Journal of Chemical & Engineering Data, 2008
The density of ionic liquids (ILs) as a function of pressure and temperature has been modeled using a group contribution model. This model extends the calculations previously reported (Jacquemin et al. J. Chem. Eng. Data 2008) which used 4000 IL densities at 298.15 K and 600 IL densities as a function of temperature up to 423 K at 0.1 MPa to pressures up to 207 MPa by using described data in the literature and presented in this study. The densities of two different ionic liquids (butyltrimethylammonium bis(trifluoromethylsulfonyl)imide, [N 1114 ][NTf 2 ], and 1-butyl-1-methyl-pyrrolidinium bis(trifluoromethylsulfonyl)imide, [C 4 mPyrro]-[NTf 2 ]) were measured as a function of temperature from (293 to 415) K and over an extended pressure range from (0.1 to 40) MPa using a vibrating-tube densimeter. The model is able to predict the ionic liquid densities of over 5080 experimental data points to within 0.36 %. In addition, this methodology allows the calculation of the mechanical coefficients using the calculated density as a function of temperature and pressure with an estimated uncertainty of ( 20 %.
Computationally Efficient Prediction of Ionic Liquid Properties
The Journal of Physical Chemistry Letters, 2014
Due to fundamental differences, room-temperature ionic liquids (RTIL) are significantly more viscous than conventional molecular liquids and require long simulation times. At the same time, RTILs remain in the liquid state over a much broader temperature range than the ordinary liquids. We exploit the ability of RTILs to stay liquid at several hundred degrees Celsius and introduce a straightforward and computationally efficient method for predicting RTIL properties at ambient temperature. RTILs do not alter phase behavior at 600−800 K. Therefore, their properties can be smoothly extrapolated down to ambient temperatures. We numerically prove the validity of the proposed concept for density and ionic diffusion of four different RTILs. This simple method enhances the computational efficiency of the existing simulation approaches as applied to RTILs by more than an order of magnitude. SECTION: Liquids; Chemical and Dynamical Processes in Solution
The Importance of Ionic Liquids and Applications on Their Molecular Modeling
Computational Models for Biomedical Reasoning and Problem Solving, 2019
Ionic liquids are salts with melting points generally below 100 °C made of entirely ions by the combination of a large cation and a group of anions. Some ionic liquids are found to have therapeutic properties due to their toxic effects (e.g., anticancer, antibacterial, and antifungal properties). The determination of the most stable molecular structures, that is, the lowest energy conformer of these ionic liquids with versatile biological activities, is of particular importance. Density function theory (DFT) based on quantum mechanical calculation method, one of the molecular modeling methods, is widely used in physics and chemistry to determine the electronic structures of these stable geometries and molecules. With the theory, the energy of the molecule is determined by using the electron density instead of the wave function. It is observed that the theoretical models developed on the ionic liquids in the literature are in agreement with the experimental results because of electro...