On the Effectiveness of Nature-Inspired Metaheuristic Algorithms for Performing Phase Equilibrium Thermodynamic Calculations

The search for reliable and efficient global optimization algorithms for solving phase stability and phase equilibrium problems in applied thermodynamics is an ongoing area of research. In this study, we evaluated and compared the reliability and efficiency of eight selected nature-inspired metaheuristic algorithms for solving difficult phase stability and phase equilibrium problems. These algorithms are the cuckoo search (CS), intelligent firefly (IFA), bat (BA), artificial bee colony (ABC), MAKHA, a hybrid between monkey algorithm and krill herd algorithm, covariance matrix adaptation evolution strategy (CMAES), magnetic charged system search (MCSS), and bare bones particle swarm optimization (BBPSO). The results clearly showed that CS is the most reliable of all methods as it successfully solved all thermodynamic problems tested in this study. CS proved to be a promising nature-inspired optimization method to perform applied thermodynamic calculations for process design

Theoretical study and analysis of o-nitrophenol adsorption using layered double hydroxides containing ca-al, ni-al and zn-al

A theoretical assessment of the o-nitrophenol adsorption on layered double hydroxides containing different metallic species (Ca-Al, Ni-Al and Zn-Al) was performed. Experimental o-nitrophenol adsorption isotherms obtained at different adsorption temperatures with these layered double hydroxides were analyzed using a statistical physics monolayer model. Model calculations showed that the o-nitrophenol aggregation could occur with a high degree. It was estimated that the o-nitrophenol adsorption implied a non-flat orientation on all adsorbent surfaces and this process was multi-molecular. It was also demonstrated that there was no significant difference on the o-nitrophenol adsorption capacities of tested adsorbents, which varied from 77 to 135, 95 to 122 and 74 and 130 mg/g for Ca-Al, Ni-Al and Zn-Al layered double hydroxides, respectively. This finding suggested that the incorporation of Ca-Al, Ni-Al and Zn-Al in the layered double hydroxide structure played a similar role to adsorb o-nitrophenol molecules from aqueous solution. Calculated adsorption energies and thermodynamic functions confirmed an exothermic adsorption with the presence of physical-based interaction forces. This paper highlights the importance of reliable theoretical calculations based on statistical physics theory to contribute in the understanding of the adsorption mechanisms of a relevant water pollutant using layered double hydroxides as promising adsorbents for industrial applications

Adsorption of congo red and methylene blue dyes on an ashitaba waste and a walnut shell-based activated carbon from aqueous solutions: Experiments, characterization and physical interpretations

Activated carbons were prepared from ashitaba waste and a walnut shell to study the adsorption mechanism of congo red and methylene blue dyes in aqueous solution. These adsorbents were characterized via XRD, FTIR and SEM techniques and the dye adsorption isotherms at three temperatures were quantified. A statistical physics model was applied to interpret the adsorption mechanism of tested dyes and adsorbents. Modeling results showed that these dyes were practically separated in the solution leading to an absence of the aggregation process. Adsorption orientations of dye molecules on the adsorbents changed depending on the temperature and nature of systems. The adsorption capacity of ashitaba waste activated carbon for the removal of congo red was significant thus indicating strong interactions between this dye and tested adsorbent. Calculated adsorption energy varied from 7.25 to 20.43 kJ/mol and they showed that the adsorption of both adsorbates occurred via physical interactions at different temperatures where the removal process was endothermic

Trapping of Ag+, Cu2+, and Co2+ by faujasite zeolite Y: new interpretations of the adsorption mechanism via DFT and statistical modeling investigation

This work evaluated the potential of a synthesized faujasite-type zeolite Y as an adsorbent for the removal of relevant heavy metals such as silver (Ag+), copper (Cu2+), and cobalt (Co2+). The adsorption data of Ag+, Cu2+, and Co2+ ions were determined experimentally at pH 6 and temperatures of 298, 308, and 318 K. Two theoretical approaches have been applied based on statistical physics modeling and density functional theory (DFT) to understand and characterize the ion exchanges involved in the removal of all metals. Results showed that this zeolite was more efficient for the adsorption of Ag+ via cation-exchange. Based on the physical modelling, the removal of heavy metals on this zeolite was mono and multi-ionic (simple and multi-interactions), where the ions interacted via one and two adsorption sites. It was also noted that the temperature increment generated more available functional groups of the zeolite, facilitating the access to the smaller cavities and the interactions with the adsorbent. Adsorption energies for removing these metals with tested zeolite were slightly endothermic and were consistent with the typical values reported for ion exchange systems of heavy metals + zeolites. DFT results demonstrated that these cationic exchange energies depend on the nature of precursor salt, but with the same ranking. Both statistical and DFT approaches agreed that exchange Ag+ in zeolite Y was easier than Cu2+ and Co2+. Overall, the application of both theoretical approaches provided a reliable interpretation of the adsorption mechanism

Implementation of a multilayer statistical physics model to interpret the adsorption of food dyes on a chitosan film

This paper reports the application of an advanced multilayer model to study the adsorption of food dyes FD&C blue No. 2, acid red 18, FD&C red No. 2, and FD&C yellow 5 from aqueous solutions with a chitosan film. These dyes' adsorption mechanisms were discussed and analyzed at 298–328 K and pH 4–7 via statistical physics calculations. Physicochemical parameters were utilized to explain the dye adsorption at the molecular scale. Modeling results showed dye aggregation phenomena where each functional group of chitosan film adsorbed several dye molecules simultaneously at different tested temperatures. Aqueous solution temperature reduced the dye adsorption capacities, attributed to the exothermic nature of dye removal. The chitosan film was more effective for the adsorption of dye FD&C yellow 5. The estimated adsorption energies for dye-chitosan film and dye-dye interactions confirmed an exothermic physisorption associated with van der Waals forces and hydrogen bonding. This study's results contributed to expanding the knowledge on the adsorption mechanisms of dye molecules using biopolymers like chitosan

Adsorption of dyes brilliant blue, sunset yellow and tartrazine from aqueous solution on chitosan: Analytical interpretation via multilayer statistical physics model

This study reports the statistical physics modeling of the adsorption of three dyes brilliant blue (BB), sunset yellow (SY) and tartrazine (TT) on chitosan from aqueous solution. A multilayer statistical physics model was applied to understand the dye adsorption at different temperatures (i.e., 298–328 K) and pH 3. Modeling results showed that the adsorption was performed with a horizontal position of BB, SY, and TT molecules on the chitosan surface. Dye adsorption capacities ranged from 406.19 to 814.27 mg/g for BB, from 924.88 to 1432.98 mg/g for SY and from 611.27 to 1065.55 mg/g for TT, respectively. Overall, the chitosan showed the highest adsorption capacities for dye SY (Q0 (SY-chitosan) > Q0 (TT- chitosan) > Q0 (BB- chitosan)). The analysis of adsorption energies indicated that the removal of these dyes was an exothermic physisorption process, which could be governed by steric parameters according to the results obtained with the multilayer statistical physics model. This study contributes with new theoretical and experimental findings of the dye adsorption using natural polymers

Lignocellulosic Precursors Used in the Synthesis of Activated Carbon - Characterization Techniques and Applications in the Wastewater Treatment

The present book discusses the principal lignocellulosic precursors used in the elaboration of activated carbons in different countries such as Asia, America, Europe and Africa; the different methods and experimental conditions employed in the synthesis of activated carbons, including one analysis of the principal stages of the preparation such as carbonization and activation (i.e., chemical or physical activation). Also, the recent and more specialized techniques used in the characterization of activated carbons are discussed in this book. For example, the techniques employed to determine textural parameters (mercury porosimetry and gas adsorption isotherms at 77 K) and different spectroscopies to determine chemical functionality (Raman, FT-IR, etc.) and other X-Ray techniques. Additionally, an overview of the application of activated carbons obtained from lignocellulosic precursors for wastewater treatment. Specifically, the analysis and discussion are focused on the advantages and capabilities of activated carbons for the removal of relevant toxic compounds and pollutants from water such as heavy metals, dyes, phenol, etc. Finally, the use of pyrolysis method for the valorization of two Mexican typical agricultural wastes (orange peel and pecan nut shell) for energy and carbon production is considered in this book