Density, Refractive Index, and Speed of Sound of the Binary Mixture of 1-Butyl-3-methylimidazolium Tetrafluoroborate + <i>N</i>-Vinyl-2-pyrrolidinone from <i>T</i> = (298.15 to 323.15) K at Atmospheric Pressure

In this work, a novel binary mixture system containing the ionic liquid (IL) 1-cyanopropyl-3-methylimidazolium tetrafluoroborate ([PCNmim][BF4]) and acetonitrile (AN) was prepared. The density, dynamic viscosity, and electrical conductivity of the pure IL and the binary system at different ratios were determined at atmospheric pressure from 288.15 to 323.15 K. We have estimated a series of important thermodynamic parameters of the pure IL by empirical equations and correlated the temperature dependences of the electrical conductivity and dynamic viscosity of the binary system using both the Vogel–Fulcher–Tamman and Arrhenius equations. We also focused on the excess molar volume, V E, of the binary mixture system, and the results of the V E were correlated to the Redlich–Kister polynomial equation. Then, the interstice model and excess volume were employed to investigate the structural properties and packing structure, respectively, of the pure [PCNmim][BF4] and IL + AN mixtures. For a deep understanding of the intermolecular interactions of the binary system, the structure, energy, and COSMO charge distribution of the cation and anion of the IL and the AN molecule were calculated by density functional theory calculations to evaluate the intermolecular interactions of the IL and AN by means of the variations in the infrared (IR) spectrum.

Section: Introductionmentioning

confidence: 99%

Density, Electrical Conductivity, Dynamic Viscosity, Excess Properties, and Molecular Interactions of Ionic Liquid 1-Cyanopropyl-3-methylimidazolium Tetrafluoroborate and Binary System with Acetonitrile

Zhang

Liu

et al. 2018

“…Likewise, the isentropic compressibilities ( k s ) were calculated from the Newton–Laplace equation as follows: where ρ and u represent the density and speed of sound of the binary mixtures. The word isentropic is defined as being when the sound waves pass through a fluid, the pressure and temperature vary within each microscopic volume, but the entropy of the system as a whole remains constant . However, the excess isentropic compressibilities against the mole fraction of benzonitrile were depicted in Figure , the k s E values are negative for the binary mixtures of benzonitrile BN + 1-propanol/1-butanol/1-pentanol/1-hexanol at all the investigated temperatures and inversion sign for BN + 1-heptanol at higher temperatures.…”

Section: Resultsmentioning

confidence: 96%

“…The word isentropic is defined as being when the sound waves pass through a fluid, the pressure and temperature vary within each microscopic volume, but the entropy of the system as a whole remains constant. 53 However, the excess isentropic compressibilities against the mole fraction of benzonitrile were depicted in Figure3, the k s E values are negative for the binary mixtures of benzonitrile BN + 1propanol/1-butanol/1-pentanol/1-hexanol at all the investigated temperatures and inversion sign for BN + 1-heptanol at higher temperatures. The negative k s E values are implying that the presence of dipole−dipole interactions between the polar group of BN and the hydroxyl group of alkanol leads to a decrease in compressibility of the mixture which leads to stronger intermolecular interaction.…”

mentioning

confidence: 93%

Intra- and Inter-molecular Interactions between 1-Alkanol and Benzonitrile: Computational and Thermodynamic Study

Karlapudi

Govinda²,

Koralkar

et al. 2023

This study presents an investigation on the intra-and inter-molecular interactions of binary systems composed of benzonitrile (BN) and 1-alkanols, namely, 1propanol, 1-butanol, 1-pentanol, 1-hexanol, and 1-heptanol. For this purpose, from the experimental density (ρ) and speed of sound (u) data, excess volume (V E ), isentropic compressibility (κ s ), and excess isentropic compressibility (k s E ) were calculated for all binary liquid mixtures at different temperatures from (293.15 to 323.15) K with an interval of 5 K and at 0.1 MPa. Then, the calculated excess properties data have been correlated with the Redlich−Kister polynomial equation satisfactorily. Moreover, the interaction energies, bond characteristics, optimized geometries, and natural bond orbital (NBO) were theoretically calculated using the DFT-B3LYP method with 6-31G (d,p) basis sets for pure components and their complexes.

“…Similar trends have also been observed for mixtures of NVP with 1-butyl-3-methylimidazolium tetrafluoroborate as well as for mixtures of DEGMEE with 1-propanol and 2-propanol, respectively. 31,35 However, the excess molar volume (V m E ) values are more negative for the NVP + DEGMEE system as compared to the NVP + DEGMBE system, indicating stronger interactions in the former system as compared to the latter. This can be attributed to the fact that the bulky butyl group, on account of greater steric hindrance, will diminish its ability to undergo H-bonding with NVP.…”

Section: Resultsmentioning

confidence: 99%

Volumetric, Acoustic, and Refractive Behavior of Acid Gas Absorbers: N-Vinyl-2-pyrrolidinone and Glycol Ethers (2-(2-Ethoxyethoxy)ethanol, 2-(2-Butoxyethoxy)ethanol, and 2-(2-(2-Methoxyethoxy)ethoxy)ethanol)

Bakshi

Sharma

2023

Thermophysical properties such as density (ρ), speed of sound (u), and refractive index (n D) for pure N-vinyl-2-pyrrolidinone (NVP) and binary mixtures of NVP with 2-(2-ethoxyethoxy)ethanol (DEGMEE), 2-(2-butoxyethoxy)ethanol (DEGMBE), and 2-(2-(2-ethoxyethoxy)ethoxy)ethanol (TEGMME) have been measured over the whole range of mole fraction from temperature T = (298.15 to 323.15) K and at 0.1 MPa pressure employing an Anton Paar vibrating U-tube density and sound velocity meter (DSA 5000 M) and an Abbemat refractometer, respectively. To quantify the nonideality in these systems, the experimental data has been used to evaluate various acoustical and thermodynamic parameters, such as excess molar volume (V m E), deviation in the speed of sound (Δu), isentropic compressibility (κs), excess isentropic compressibility (κs E), deviation in refractive index (Δn D), molar refraction (R m), and polarizability (α). Molecular interactions prevailing in these systems have been explained in terms of variation in the measured and calculated values of physicochemical parameters. The collected thermophysical data can be employed in the optimization and design of a desulfurization/CO2-capture process utilizing the studied solutions. Furthermore, this data can also be utilized for the theoretical model extension as well as in solving many difficult engineering problems such as fluid flow, heat and mass transfer, and energy transformations.