Review
Chemistry, Physical
Tao Chen, Tianxing Da, Yan Ma
Summary: This article highlights the ambiguity in calculating adsorption equilibrium constants and thermodynamic parameters, emphasizing the importance of using dimensionless standard equilibrium constants and the influence of standard state selection on the values of ΔG(θ), ΔH-θ, and ΔS-θ. Various methods for calculating equilibrium constants for different isotherm models are provided.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Eder C. Lima, Farooq Sher, Mohammad Reza Saeb, Mohamed Abatal, Moaaz K. Seliem
Summary: The determination of thermodynamics parameters of adsorption is controversial in the field, with some researchers taking shortcuts to get faster results despite their lack of physical meaning. In the paper, the authors criticize the incorrect method of obtaining confident results of thermodynamic parameters.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Pengcheng Xu, Xinxin Li, Haitao Yu
Summary: This study utilized a resonant microcantilever to quantitatively extract thermodynamic parameters during SAM construction, revealing a new thermodynamic phase-like transition effect associated with molecular self-assembly. The correlation between thermodynamic parameters and self-assembling temperatures provided optimized reaction conditions for high-quality SAM formation. The explored quantitative thermodynamic analysis method not only acts as a criterion for SAM growth but also helps to elucidate the physicochemical mechanism of spontaneous self-assembly.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Geochemistry & Geophysics
Daniela Mauro, Cristian Biagioni
Summary: Bohuslavite, a mineral containing iron, has been further studied and its crystal structure has been analyzed. New data collection on a sample from the Buca della Vena mine has improved our understanding of the bohuslavite crystal structure, overcoming the previous challenges of poor sample quality.
Article
Environmental Sciences
Yaru Wang, Yechen Wang, Xubo Huang, Min Chen, Yiming Xu
Summary: This study reports an improved activity of Bi2MoO6 (BMO) through the addition of nickel hexammine perchlorate (NiNH). NiNH greatly increased the rate of phenol oxidation on BMO and facilitated the charge separation of BMO.
JOURNAL OF ENVIRONMENTAL SCIENCES
(2023)
Article
Engineering, Chemical
Parsa Habibi, Julien R. T. Postma, Johan T. Padding, Poulumi Dey, Thijs J. H. Vlugt, Othonas A. Moultos
Summary: In this study, molecular dynamics simulations were used to calculate the viscosities, electrical conductivities, and self-diffusivities of the NaBH4 hydrolysis reaction solution, as well as the solubilities and activities of H2 and water in the solution. By developing a new force field model, the densities and viscosities of the solution can be accurately simulated, and engineering equations were proposed for the design and modeling of NaBH4 hydrolysis reactors.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Materials Science, Multidisciplinary
Minghuan Li, Zhiyong Peng, Yansong Shang, Yongxiong Liu
Summary: In this study, the phase relationship and microstructure evolution of Fe-Mo-Co alloy during manufacturing processes were investigated. Isothermal sections at 800 and 1350°C were determined and it was found that no ternary compounds were present. Several three-phase regions were identified at both temperatures and the Μ-Fe7Mo6 phase exhibited continuous solid solution. Thermodynamic parameters were calculated and found to be in good agreement with experimental results.
Article
Metallurgy & Metallurgical Engineering
Ze-lin MIAO, Jing ZHAN, Zi-wei XU
Summary: The study investigated the precipitation behaviors of Cu2+ and Ni2+ under certain conditions, revealing the predominant coordination reactions with NH3 at high pH levels. The simultaneous precipitation of Cu2+ and Ni2+ can occur within pH ranges of 2.0-6.5 and 2.0-5.5, respectively.
TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA
(2021)
Article
Green & Sustainable Science & Technology
Huiying Qi, Junfeng Zhang, Baofeng Tu, Yanxia Yin, Tonghuan Zhang, Di Liu, Fujun Zhang, Xin Su, Daan Cui, Mojie Cheng
Summary: In this study, the conversion of H2O and CO2 into fuels through H2O/CO2 co-electrolysis using solid oxide electrolysis cell was investigated. Factors affecting fuel composition, conversions, selectivity and yields were analyzed to propose solutions for improving conversion efficiency. Through suitable operating conditions, high selectivity to desired products like CH4, CO and H2 can be achieved at different temperatures.
Article
Chemistry, Physical
Fei Yuan, Jie Jiang, Shiqiang Wang, Yafei Guo, Tianlong Deng
Summary: The solubilities of a quinary system were investigated at 273.15 K, revealing the presence of two double salts and multiple crystallization zones saturated with sodium chloride. The study utilized Pitzer and Harvie-Moller-Weare models to fit equilibrium constants and ion-interaction parameters, yielding calculated solubilities consistent with experimental data.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Yanhua Lei, Huapeng Sun, Zhenghua Tang, Chongsong Zhou
Summary: The study used statistical thermodynamic method to calculate adsorbate entropy in a two-dimensional ideal gas model, and theoretically proved the linear correlation between 2D and 3D entropy.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Editorial Material
Environmental Sciences
Rehanguli Maimaitiniyazi, Xueyong Zhou
Summary: This comment reviewed the paper by Kayalvizhi et al. (2022) and pointed out the calculation and quotation errors, providing the correct approach. The results of this comment are valuable for researchers, editors, reviewers, and readers in the field.
ENVIRONMENTAL RESEARCH
(2022)
Article
Environmental Sciences
Xueyong Zhou, Rehanguli Maimaitiniyazi, Yongji Wang
Summary: This comment discusses the calculation of thermodynamic parameters in a paper published in the Journal of Contaminant Hydrology. It points out that the distribution constant used in the paper is not the standard equilibrium constant and cannot be used to calculate thermodynamic parameters. By analyzing the incorrect results and providing a reasonable method, this comment helps to understand the calculation principle of thermodynamic parameters and avoid the misuse of incorrect formulas.
JOURNAL OF CONTAMINANT HYDROLOGY
(2022)
Article
Physics, Applied
Sergey Nemirovskii
Summary: Based on the theory of thermodynamic equilibrium, this paper evaluates the partition function of a system of quantum vortices in superfluid liquids and in a Bose-Einstein condensate with a counterflow of normal and superfluid components. The partition function considers various configurations of vortex filaments and the distribution of loops in length, and discusses the general features of the partition function and properties of an ensemble of chaotic vortex filaments related to these features.
JOURNAL OF LOW TEMPERATURE PHYSICS
(2022)
Article
Chemistry, Physical
Adrien Hellier, Celine Chizallet, Pascal Raybaud
Summary: In this study, the stability of platinum-based catalysts under calcination and reduction conditions was investigated using density functional theory. The results showed that the stability and nature of platinum species were highly dependent on the activation conditions, with different temperatures leading to different forms of platinum under oxygen and hydrogen environments.
Review
Engineering, Chemical
David Bajec, Matic Grom, Damjan Lasic Jurkovic, Andrii Kostyniuk, Matej Hus, Miha Grilc, Blaz Likozar, Andrej Pohar
Article
Engineering, Chemical
Anastasiia Dubenko, Mykola Nikolenko, Eugene Aksenenko, Andrii Kostyniuk, Blaz Likozar
Article
Geochemistry & Geophysics
Anastasiia Dubenko, Mykola Nikolenko, Andrii Kostyniuk, Blaz Likozar
Article
Chemistry, Physical
Andrii Kostyniuk, David Bajec, Blaz Likozar
Summary: This experimental study examined the effects of various NiMo-promoted catalysts on gas phase hydrocracking, hydrogenation, and isomerization, finding that certain catalysts exhibited high activity, selectivity, and stability in producing 2-methylnaphthalene as a product. The physical and chemical properties of the specific catalyst played a crucial role in determining its catalytic performance.
APPLIED CATALYSIS A-GENERAL
(2021)
Article
Chemistry, Multidisciplinary
Andrii Kostyniuk, David Bajec, Blaz Likozar
Summary: This study systematically investigated the gas phase selective hydrocracking of tetralin into BTX over various zeolite catalysts at atmospheric pressure. The H-ZSM-5 catalyst showed the highest catalytic activity and carbon deposition resistance, with a selectivity to BTX of 52.2 mol.% and a total conversion yield of 88.7 mol.% after 4 hours on stream. Ethylene, propane, ethane, and methane were identified as the main gas products in the reaction mixture.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2021)
Article
Green & Sustainable Science & Technology
Andrii Kostyniuk, David Bajec, Blaz Likozar
Summary: Gas-phase conversion of a model mixture of biomass tar into 2-methylnaphthalene liquid product and ethylene and propane gas mixture over different zeolites and metal promoted zeolites was investigated. The 5 wt%Ni/H-ZSM-5 catalyst showed the highest selectivity to 2-methylnaphthalene in the liquid phase and total conversion in the gas phase with high ethylene and propane content after 24 hours on stream, attributed to its unique pore structure and strong acid sites.
Article
Chemistry, Multidisciplinary
Andrii Kostyniuk, David Bajec, Anze Prasnikar, Blaz Likozar
Summary: The gas phase conversion of biomass tar chemical model compounds over different zeolites revealed that the 20 wt% W-beta catalyst showed the highest catalytic activity with 96.0 mol% selectivity to 2-methylnaphthalene. The catalyst also exhibited facile manufacturing scalability.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2021)
Review
Engineering, Environmental
Jernej Slak, Brett Pomeroy, Andrii Kostyniuk, Miha Grilc, Blaz Likozar
Summary: This review explores the utilization of process intensification (PI) techniques in the biorefining industry for 5-HMF and FUR production and purification, highlighting the potential of reactive extraction in microreactors and other approaches. While mineral acid-catalyzed aqueous systems yield the highest product yields, their purification and recycling are costly and laborious. Solid-acid catalysts in biphasic solvent systems show promise, with NaCl improving extraction power and selectivity. The pervaporation assisted continuous membrane reactor holds potential for large-scale FUR production.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Crystallography
Kateryna Vasylenko, Yuriy Sakhno, Deb Jaisi, Mykola Nikolenko
Summary: The kinetic studies of calcium orthophosphates metastable precipitates revealed different phase compositions and crystallinities under varying synthesis conditions. In acidic solution, both CaHPO(.)(4)2H O-2 (DCPD) and CaHPO(4)(DCPA) precipitated with varying degrees of crystallinity, while in alkaline solution, only amorphous forms were observed due to high supersaturation. Activation energies for the phase transformations and recrystallization processes were determined, providing critical insights into the phase transition and transformation of calcium phosphate minerals.
CRYSTAL RESEARCH AND TECHNOLOGY
(2022)
Article
Engineering, Chemical
Anastasiia V. Dubenko, Mykola V. Nikolenko, Oleksandr O. Pasenko, Andrii Kostyniuk, Blaz Likozar
Summary: A new method of altered ilmenite processing using sulfuric acid and fluoride ions has been studied, with a regression model developed and analyzed using the response surface method. The study investigated the influence of Ti:F molar ratio, temperature, and sulfuric acid concentration on the leaching process. Results showed that leaching at temperatures above 100°C, at a Ti:F molar ratio of more than 1:2, and the use of solutions with sulfuric acid concentrations of more than 85 wt.% are not optimal for the extraction of titanium.
Article
Green & Sustainable Science & Technology
Andrii Kostyniuk, David Bajec, Blaz Likozar
Summary: The tetralin hydrocracking process into BTX over metal-modified ZSM-5 zeolite catalysts without sulfidation procedures was studied. The results showed that metal modification did not significantly improve the formation of BTX. HZSM-5 zeolite exhibited outstanding functional performance, but BTX yield decreased with increasing reaction time due to coke deposition. The 5wt%Zr/ZSM-5 catalyst showed the highest selectivity due to low diffusion thermomigration of Zr species.
Article
Engineering, Environmental
Damjan Lasic Jurkovic, Andrii Kostyniuk, Blaz Likozar
Summary: In this study, the relationship between cascade molecular structures, intermediates, and reactivity of biomass tar chemical model compounds were quantified through detailed micro-kinetic modeling. Experimental and simulation results showed that H-ZSM-5 was the most promising catalyst and the plug flow reactor (PFR) was the most fitting to the results. The study also revealed the influence of feedstock on catalytic activity performance and the detection of deactivation due to coke formation.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Engineering, Chemical
David Bajec, Andrii Kostyniuk, Matej Hus, Matic Grom, Andrej Pohar, Blaz Likozar
Summary: SAPO-34 improves the selectivity towards bromomethane in bromination reaction. The material used shows decreased crystallinity, reduced solid surface area, and reduced density of Bronsted acid sites. The presence of coke on the zeolite and the decomposition of CH2Br2 were observed. The highest selectivity for CH3Br was achieved at 310°C with a WHSV of 1.20 h-1, reaching around 90%.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2023)
Article
Engineering, Chemical
Mykola V. Nikolenko, Viktoriia D. Myrhorodska-Terentieva, Yuriy Sakhno, Deb P. Jaisi, Blaz Likozar, Andrii Kostyniuk
Summary: The kinetics of amylose leaching was studied in isothermal conditions at temperatures of 62-90℃ for native and modified starches. The activation energy for amylose leaching was found to be 192.3 kJ/mol for native starch at 62-70℃, and it decreased to 22 kJ/mol at 80-90℃. Similar patterns were observed for modified starches. The change in activation energy was attributed to the transition of the leaching process from the kinetic to the diffusion mode.
