Grain Growth of AZ31 Magnesium Alloy Based on Three-Dimensional Cellular Automata by Yanfeng Li, Cuirong Liu, Zhibing Chu, Wei Li, Zhisheng Wu, Shan Gao, Wenwu He

“…Based on the thermodynamic conversion mechanism and energy transition principle, a three-dimensional cellular automata model of grain growth is established from the aspects of grain orientation, grain size distribution, grain growth kinetics, and grain topology. …”
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A DFT Study of Structural and Bonding Properties of Complexes Obtained from First-Row Transition Metal Chelation by 3-Alkyl-4-phenylacetylamino-4,5-dihydro-1H-1,2,4-triazol-5-one a... by Hubert Jean Nono, Désiré Bikélé Mama, Julius Numbonui Ghogomu, Elie Younang

“…The B3LYP/Mixed I method was used to calculate thermodynamic energies (energies, enthalpies, and Gibb energies) of the formation of the complexes analyzed. …”
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Snail Shells Adsorbent for Copper Removal from Aqueous Solutions and the Production of Valuable Compounds by Redouane Ouafi, Meryem Asri, Anass Omor, Mustapha Taleb, Zakia Rais

“…The adsorption isotherm was well described by Langmuir and Freundlich equations. The thermodynamic parameters values showed that the Cu(II) adsorption was a spontaneous and exothermic process. …”
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The low-cost biosorbents of Mangosteen (Garcinia mangostana Linn) doped magnesium oxide and titanium dioxide beads for eliminating methylene blue dye by Pornsawai Praipipat, Pimploy Ngamsurach, Junjira Noisri, Thanit Aeamsa-ard

“…Their MB dye removal efficiencies were investigated by batch experiments, desorption experiments, adsorption isotherms, kinetics, and thermodynamic studies. MTB had a higher specific surface area (15.24 m2/g) and smaller pore size (1.69 nm) than MMB. …”
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Physical and mathematical model of working process of jet ejector by V. I. Kuznetsov, V. V. Makarov, A. Yu. Shander

“…Based on the solution of this mathematical model, it is possible to formulate a method for calculating the optimal geometric dimensions of the jet ejector to obtain the specified thermodynamic parameters and a method for calculating the characteristics of the jet ejector with known geometric dimensions. …”
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A numerical simulation study of hydrogen-air mixture combustion in a closed chamber at low initial pressure by Oleh Tryfonov, Olga Shypul, Vadym Garin, Vitalii Myntiuk, Denys Tkachenko

“…The methods involved numerical simulation of the hydrogen-air mixture combustion in ANSYS Fluent using the GRI-Mech 3.0 mechanism, employing fourth-degree polynomial functions to define the thermodynamic properties of the species. Validation against previous experimental data yielded highly accurate results with peak pressure deviations of less than 3%. …”
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Experimental and Techno-Economic Analysis of Solar-Geothermal Organic Rankine Cycle Technology for Power Generation in Nepal by Suresh Baral

“…There are various types of organic working fluids available on the market, but R134a and R245fa are environmentally friendly and have low global warming potential candidates. The thermodynamic models have been developed for predicting the performance analysis of the system. …”
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Use of Oxalic Acid-Modified Rice Husk for the Adsorption of Neutral Red from Aqueous Solutions by Weihua Zou, Hongjuan Bai, Ke Li, Xiaolan Shi, Runping Han

“…The equilibrium adsorption results were better fitted by the Langmuir and Redlich–Peterson isotherms relative to the Freundlich model. Calculated thermodynamic parameters showed that the adsorption of NR onto MRH was feasible, spontaneous and endothermic under the studied conditions. …”
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An advanced approach to directly calculate eutectic points in quaternary and higher-order slags: A case study on CaF2–Al2O3–CaO–MgO–SiO2 slag systems by Yi-ming Li, Jia-long Tian, Zhou-hua Jiang

“…By utilizing FactSage thermodynamic data and machine learning (ML), the liquidus temperatures of all slags within this screening range are calculated. …”
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Impact of Cyclonic Storm “Sitrang” over the Bay of Bengal on Heavy Rain and Snow in Eastern Tibet by Xiaotao Zhao, Lunzhu Danzeng, Qu Chi, Xulin Ma, Yuting Tan, Luozhu Duodian, Ranzhen Danzeng

“…Their complex dynamic and thermodynamic mechanisms present challenges for regional meteorological research and forecasting. …”
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Removal of Fluoride from Aqueous Solutions Using Chitosan Cryogels by Anete Jessica Arcos-Arévalo, Rosa Elvira Zavala-Arce, Pedro Ávila-Pérez, Beatriz García-Gaitán, José Luis García-Rivas, María de la Luz Jiménez-Núñez

“…A maximum fluoride adsorption capacity of 280 and 295 mg F−/g for QE and QEFe, respectively, at 303 K was obtained, showing that the removal of fluoride is favored by the iron incorporated in the polymer matrix of the cryogels. The thermodynamic parameters were obtained for both cryogels, where the values of ΔH° and ΔG° indicate that both systems are endothermic and nonspontaneous.…”
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Exploring the Interaction Mechanism between Persimmon Proanthocyanidins and Mucin Based on Fluorescence Spectroscopy by Zhenzhen GE, Yuxiang ZHAO, Qiaoqiao HU, Zelong LIU, Rongzu NIE, Wei ZONG, Siqun JING

“…It was also found that persimmon proanthocyanidins and their structural units effectively quenched the intrinsic fluorescence of mucin, with static quenching being the dominant mechanism. Thermodynamic parameter values obtained using the Van’t Hoff equation were ∆G<0, ∆H<0, ∆S<0, demonstrating that the binding of persimmon proanthocyanidins and their structural units with mucin was a spontaneous reaction with a decrease in Gibbs free energy and was primarily driven by hydrogen bonding and van der Waals forces. …”
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Removal of the Textile Dye Indanthrene Olive Green from Aqueous Solution Using Chitosan by José Alberto P. Chaves, Lane Aparecida A. Santana, Mário S. Schultz, Hildo Antônio S. Silva, Rosiane S. Penha, Adriana P. Vieira, Antônio G. de Souza, Cícero Wellington B. Bezerra

“…The corresponding thermodynamic parameters (ΔG 0 , ΔH 0 and ΔS 0 ) were calculated. …”
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Selective leaching of Mo from an off-grade gravity lead concentrate in Na2CO3 solution by Liu Z.-X., Luo Y.-T., Luo W.-B., Li B.-X., Wu X.-W.

“…The leaching behaviors of Mo and Pb were predicted by the thermodynamic phase diagrams of Pb-Mo-C-H2O system. The oxidation mechanisms of those sulfides in the off-grade gravity lead concentrate were confirmed by the methods of X-ray diffraction (XRD) and scanning electron microscopy/energy dispersive X-ray spectroscopy (SEM/EDS). …”
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Green adsorbents for water remediation: Removal of Cr(vi) and Ni(ii) using Prosopis glandulosa sawdust and biochar by Salman Syed Muhammad, Razzaq Safina, Adnan Muhammad, Rozina, Sultana Sabiha, Kamal Asif, Al-Ghamdi Abdullah Ahmed, Al Farraj Dunia Abdel Aziz, Zaman Wajid

“…The results of the isotherms and kinetic model revealed that metal adsorption processes involved multilayer formation on the biosorbent’s heterogeneous surface. Also, their thermodynamic investigation showed that the adsorption process is spontaneous and exothermic and, therefore, can be effectively utilized to remove Cr and Ni from water.…”
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Identifying and tuning coordinated water molecules for efficient electrocatalytic water oxidation by Geng Zhang, Wei Guo, Hong Zheng, Xiang Li, Jinxin Wang, Qiuyu Zhang

“…In situ experiments and theory simulations indicate that nickel centers with neighboring coordinated water molecules follow an intramolecular oxygen coupling mechanism with a low thermodynamic energy barrier. With more coordinated water introduced, an optimized intramolecular oxygen coupling process may appear for favoring the reaction kinetics. …”
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Melt quality induced failure of electrical conductor (EC) grade aluminum wires by Khaliq A., Rafiq M.A., Ali H.T., Ahmed F., Mehmood S., Grandfielde J., Ranjha S.A.

“…The fractured aluminum wires were subjected to Scanning Electron Microscopy (SEM) and Energy Dispersive X-ray (EDX) analyses for an initial examination. Thermodynamic analyses of molten aluminum interaction with refractories was also carried out using FactSage at 710°C to predict the stable phases. …”
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Theoretical assessment of the effectiveness of application single-stage long-stroke piston compressors in refrigeration and hydrocarbon gas liquefaction systems by V. L. Yusha

“…A comparative computational analysis of temperature conditions and thermodynamic efficiency of a two-stage refrigeration cycle and single-stage refrigeration cycles is carried out during adiabatic and quasi-isothermal compression processes in the boiling temperature range 278 K ... 198 K. …”
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Solid-Liquid Phase Equilibria of the Ternary System (NaCl + CH3OH + H2O) at 298.15, 308.15, 318.15 K, and 0.1 MPa by Jian Shi, Jiayin Hu, Long Li, Yafei Guo, Xiaoping Yu, Tianlong Deng

“…Moreover, the calculated values of NaCl solubility data based on the CNIBS/R-K equations agreed well with the experimental results, and the thermodynamic functions in the dissolution process of NaCl in the CH3OH-H2O binary system were also calculated for further investigation of NaCl dissolution process.…”
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Design of remover system for conveyor lines of food industry by A. M. Lasitsa, I. A. Borodikhin, P. A. Lisin, L. V. Brizhansky

“…The article shows that when designing a remover system for conveyor lines of the food industry it is necessary to consider all stages of the technological process. Thermodynamic calculations showing the effect of the degree of crystallization of water, cryoscopic temperature and crystallization rate are presented. …”
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