Special Issue "Modeling of Liquids Behavior: Experiments, Theory and Simulations"

A special issue of Liquids (ISSN 2673-8015). This special issue belongs to the section "Chemical Physics of Liquids".

Deadline for manuscript submissions: 30 November 2022 | Viewed by 1076

Special Issue Editors

Prof. Dr. William E. Acree, Jr.
E-Mail Website
Guest Editor
Department of Chemistry, University of North Texas, Denton, TX 76203, USA
Interests: chemical and solution thermodynamics; solute transfer properties; phase equilibria
Prof. Dr. Juan Ortega Saavedra
E-Mail Website
Guest Editor
Division of Thermal Engineering and Instrumentation, University of Las Palmas de Gran Canaria, 35017 Las Palmas de Gran Canaria, Canary Islands, Spain
Interests: thermodynamic modeling; EoS; simulation of chemical engineering processes; properties of liquid solutions; behavior of pure liquid and solutions

Special Issue Information

Dear Colleagues,

This Special Issue is focused on theoretical and applied research related to the behavior of both pure liquid and mixtures of organic and inorganic materials. Authors may consider a wide range of pure fluids and solutions with: polar and non-polar substances, polymers, surfactants, ionic liquids and complex and biological molecules. In general, papers describing novel instrumentation, new experimental methods and techniques, original experimental data on thermophysical properties, phase equilibria, modeling and correlation are welcome. Particular attention will be given to research on molecular thermodynamics providing quantitative estimates of liquid systems’ properties, as required for this process. Likewise, papers on models applied to processes such as conventional and supercritical extraction, fractionation, purification, etc., will also be considered.

This Special Issue will act as an international forum for researchers, summarizing the most recent developments and ideas in the field, with a special emphasis on the latest technical and theoretical results. Potential topics include, but are not limited to:

  • Measurements, data quality assessment and correlation of liquid properties;
  • Modeling of the behavior of pure components and liquid mixtures;
  • Theory and applications concerning liquid behavior;
  • Equations for states applied for the prediction of interfacial and/or equilibrium properties of pure fluids and heterogeneous mixtures;
  • Thermodynamic description of phase equilibrium phenomena;
  • Molecular design of co-solvents;
  • Separation process simulations and optimization using modeling;
  • Others relevant topics.

Prof. Dr. William E. Acree, Jr.
Prof. Dr. Juan Ortega Saavedra
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Liquids is an international peer-reviewed open access quarterly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • liquids
  • modeling
  • volumetric properties
  • molecular interactions
  • phase equilibria

Published Papers (4 papers)

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Research

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Article
Estimating Equivalent Alkane Carbon Number Using Abraham Solute Parameters
Liquids 2022, 2(4), 318-326; https://doi.org/10.3390/liquids2040019 (registering DOI) - 02 Oct 2022
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Abstract
The use of equivalent alkane carbon numbers (EACN) to characterize oils is important in surfactant-oil-water (SOW) systems. However, the measurement of EACN values is non-trivial and thus it becomes desirable to predict EACN values from structure. In this work, we present a simple [...] Read more.
The use of equivalent alkane carbon numbers (EACN) to characterize oils is important in surfactant-oil-water (SOW) systems. However, the measurement of EACN values is non-trivial and thus it becomes desirable to predict EACN values from structure. In this work, we present a simple linear model that can be used to estimate the EACN value of oils with known Abraham solute parameters. We used linear regression with leave-one-out cross validation on a dataset of N = 80 oils with known Abraham solute parameters to derive a general model that can reliably estimate EACN values based upon the Abraham solute parameters: E (the measured liquid or gas molar refraction at 20 °C minus that of a hypothetical alkane of identical volume), S (dipolarity/polarizability), A (hydrogen bond acidity), B (hydrogen bond basicity), and V (McGowan characteristic volume) with good accuracy within the chemical space studied (N = 80, R2 = 0.92, RMSE = 1.16, MAE = 0.90, p < 2.2 × 10−16). These parameters are consistent with those in other models found in the literature and are available for a wide range of compounds. Full article
(This article belongs to the Special Issue Modeling of Liquids Behavior: Experiments, Theory and Simulations)
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Article
Development of Abraham Model Correlations for Solute Transfer into the tert-Butyl Acetate Mono-Solvent and Updated Equations for Both Ethyl Acetate and Butyl Acetate
Liquids 2022, 2(4), 258-288; https://doi.org/10.3390/liquids2040016 - 22 Sep 2022
Viewed by 193
Abstract
Experimental solubilities were determined for 31 solid nonelectrolyte organic compounds dissolved in tert-butyl acetate at 298.15 K. Results of the experimental measurements were combined with published mole fraction solubility data for two lipid-lowering medicinal compounds (lovastatin and simvastatin) in order to derive [...] Read more.
Experimental solubilities were determined for 31 solid nonelectrolyte organic compounds dissolved in tert-butyl acetate at 298.15 K. Results of the experimental measurements were combined with published mole fraction solubility data for two lipid-lowering medicinal compounds (lovastatin and simvastatin) in order to derive Abraham model expressions for solute transfer into the tert-butyl acetate mono-solvent. The derived correlations provided an accurate mathematical description of the observed experimental data. As part of the current study, previously published Abraham model solvent correlations for both ethyl acetate and butyl acetate were updated using much larger datasets that contained an additional 64 and 35 experimental data points, respectively. The mathematical correlations presented in the current study describe the observed solubility ratios of solutes dissolved in tert-butyl acetate, ethyl acetate, and butyl acetate to within an overall standard deviation of 0.15 log units or less. Full article
(This article belongs to the Special Issue Modeling of Liquids Behavior: Experiments, Theory and Simulations)
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Article
Increasing the Equilibrium Solubility of Meloxicam in Aqueous Media by Using Dimethyl Sulfoxide as a Cosolvent: Correlation, Dissolution Thermodynamics and Preferential Solvation
Liquids 2022, 2(3), 161-182; https://doi.org/10.3390/liquids2030011 - 12 Aug 2022
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Abstract
Meloxicam is widely prescribed as an analgesic and anti-inflammatory drug in human therapeutics. Owing the very low aqueous solubility of meloxicam, this property has been studied in dimethyl sulfoxide (DMSO)-aqueous solvent systems at several temperatures from 273.15 to 313.15 K to expand the [...] Read more.
Meloxicam is widely prescribed as an analgesic and anti-inflammatory drug in human therapeutics. Owing the very low aqueous solubility of meloxicam, this property has been studied in dimethyl sulfoxide (DMSO)-aqueous solvent systems at several temperatures from 273.15 to 313.15 K to expand the solubility database about analgesic drugs in mixed solvents. The flask shake method followed by ultraviolet-visible (UV-vis) spectrophotometry analysis were used for meloxicam solubility determinations. A number of cosolvency models, including the Jouyban–Acree model, were challenged for solubility correlation/prediction of this drug in these mixtures. The van’t Hoff and Gibbs equations were employed to calculate the apparent standard thermodynamic quantities relative to dissolution and mixing processes. The inverse Kirkwood–Buff integral method was employed for calculating the preferential solvation parameters of meloxicam by DMSO in the mixtures. Meloxicam solubility increases with increasing temperature and maximum solubilities are observed in neat DMSO at all temperatures studied. Dissolution processes were endothermic in all cases and entropy-driven in the composition interval of 0.40 ≤ x1 ≤ 1.00. A nonlinear enthalpy–entropy relationship was observed in the plot of enthalpy vs. Gibbs energy for drug transfer processes. Meloxicam is preferentially solvated by water in water-rich mixtures but preferentially solvated by DMSO in the composition interval of 0.21 < x1 < 1.00. Full article
(This article belongs to the Special Issue Modeling of Liquids Behavior: Experiments, Theory and Simulations)
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Review

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Review
Thermodynamic Modeling of Mineral Scaling in High-Temperature and High-Pressure Aqueous Environments
Liquids 2022, 2(4), 303-317; https://doi.org/10.3390/liquids2040018 - 28 Sep 2022
Viewed by 168
Abstract
Methods of predicting mineral scale formation have evolved over the years from simple empirical fittings to sophisticated computational programs. Though best practices can now solve complex multi-phase, multi-component systems, they are largely restricted to temperatures below 300 °C. This review examines critical gaps [...] Read more.
Methods of predicting mineral scale formation have evolved over the years from simple empirical fittings to sophisticated computational programs. Though best practices can now solve complex multi-phase, multi-component systems, they are largely restricted to temperatures below 300 °C. This review examines critical gaps in existing mineral scale modeling approaches as well as strategies to overcome them. Above 300 °C, the most widely used model of standard thermodynamic functions for aqueous species fails when fluid densities are below 0.7 g cm−3. This failure occurs due to the model’s reliance on an empirical form of the Born equation which is unable to capture the trends observed in these high temperature, low density regimes. However, new models based on molecular solvent-solute interactions offer a pathway to overcome some of the deficiencies currently limiting high-temperature and high-pressure mineral scale predictions. Examples of the most common scale prediction methods are presented, and their advantages and disadvantages are discussed. Full article
(This article belongs to the Special Issue Modeling of Liquids Behavior: Experiments, Theory and Simulations)
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Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

Title: Density and Refractive Index of Binary Ionic Liquid Mixtures with Common Cations/Anions, along with ANFIS Modelling
Authors: G. Reza Vakili-Nezhaad1*; M. Mohammadzaheri2; F. Mohammadi3; and Mohammed Humaid1
Affiliation: 1Petroulum & Chemical Engineering Department, College of Engineering, Sultan Qaboos University, Muscat 123, Oman 2Birmingham City University, Birmingham, United Kingdom 3School of Health, Isfahan University of Medical Sciences (MUI), Isfahan, Iran
Abstract: In the present work, densities and refractive indices of four different binary mixtures of ionic liquids with common cations and/or anions have been measured at various compositions and room conditions. The accuracy of different empirical mixing rules for calculation of the mixtures refractive indices was also studied. It was found that the overall absolute average percentage deviation from ideal solution in calculation of molar volume of the examined binary mixtures is 0.78%. Furthermore, all of the examined mixing rules for calculation of refractive indices of the mixtures were found to be accurate. However, the most accurate empirical formula was found to be Heller's relation with an average percentage error of 0.24%. Furthermore, an artificial intelligence model, an adaptive neuro-fuzzy inference system (ANFIS), was developed to predict density and refractive index of different mixtures studied in this work as well as the published literature data. The predictions of the developed model were analyzed by various methods including both statistical and graphical approaches. The obtained results show that the developed model accurately predicts the density and refractive index with an overall R2, RMSE and AARD% values of 0.9997, 1.227, 0.074% and 0.9995, 8.639E-04 and 0.037%, respectively in training. Finally, a variance-based global sensitivity analysis was formed using extended Fourier amplitude sensitivity test (EFAST). Our modeling showed that the ANFIS model outperforms the best available empirical models in the literature for predicting refractive index of different binary mixtures of ionic liquids.

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