A Simple Computer Tool for Simultaneously Estimating Critical, Transport, Physicochemical, and Phase Change Properties of Ionic Liquids

Abstract

A simple computer tool based on MS Excel for estimating several physical, transport, and thermodynamic properties is presented. The properties included in the software are critical properties (T c, P c, V c, and Z c), normal boiling temperature, acentric factor, density, heat capacity, thermal conductivity, viscosity, surface tension, speed of sound, melting temperature, and heat of melting. Different types of models previously proposed by the authors are used and the limitations of each model are clearly stated. These models include group contributions, semiempirical correlations, equations of state, and the geometric similitude equation of state concept. The calculations provided by the software do not aim to replace experimental data but help in obtaining a good estimate before going to the lab to experimentally measure a given property. The software is available free of charge and can be modified for particular applications.

Diffusion coefficients and phase equilibria of carbon dioxide–ionic liquid, 1‐butyl‐3‐methylimidazolium hexafluorophosphate ([bmim][PF6]) system

“…Therefore, the critical constants are not determined experimentally but estimated. [44][45][46] Table 2 indicates different values reported for [bmim] [PF 6 ] in the literature. [46][47][48][49][50] The critical constants are obtained from Vetere's method, [47] group contribution methods, [46] and different equations of state.…”

“…[47][48][49] Therefore, we have carried out the parameter fit using the acentric factors reported with the other sets. [46,50] Also, for these sets, ω is estimated using Equation ( 9) at a T b /T c ratio of 0.7709, which is the given value for [bmim] [PF 6 ] in the study conducted by Valderrama et al [46] ω ¼…”

Propiedades físicas y de transporte de líquidos iónicos usando el concepto de similitud geométrica

“…En un trabajo reciente los autores presentan una herramienta informática denominada ILPROP que posibilita la estimación de las propiedades críticas, físicas y de transporte de 4295 líquidos iónicos, y explican que, considerando los aniones y cationes disponibles en la planilla, se pueden estimar las propiedades de más de 16 mil líquidos iónicos (Valderrama et al, 2021). La herramienta ILPROP permite realizar los cálculos presentados para la viscosidad, la velocidad del sonido y la conductividad térmica, además de otras varias propiedades.…”

“…Los autores destacan que los cálculos proporcionados por el software no tienen como objetivo reemplazar los datos experimentales, sino ayudar a obtener buenas estimaciones antes de ir al laboratorio para determinar con mayor precisión una determinada propiedad. El software está disponible de forma gratuita y puede modificarse para aplicaciones particulares (Valderrama et al, 2021). Para esto, la planilla ha sido especialmente diseñada para que, con la adecuada combinación de un catión con un anión, los investigadores…”

Pressure–Surface Tension–Temperature Equation of State for n-Alkanes

“…92 This method converges to acceptable accurate solutions according to the results presented in the literature. 92 − 94 The objective function to be minimized is the mean of the average absolute relative deviations (AADs) between the values determined by the EoS model and the selected data for each fluid (i.e., the overall AAD defined as the sum of AADs for the selected fluids divided by the number of fluids). The AAD is obtained for each fluid as follows where PD i is the percentage deviation for each data σ( T i ) being obtained from the model and σ i being the selected value at the same temperature, N is the number of data for each fluid.…”