Article
Automation & Control Systems
Dingchao Fan, Wenguang Zhu, Yusen Chen, Ke Xue, Tianxiong Liu, Peizhe Cui, Jianguang Qi, Zhaoyou Zhu, Yinglong Wang
Summary: In this study, deep learning models were used to predict the infinite dilution activity coefficient for ionic liquid-solute systems. The models were constructed using a large dataset and parameters were optimized using Bayesian optimization algorithm and cross validation. The results showed a high agreement between the predicted values and experimental values.
ENGINEERING APPLICATIONS OF ARTIFICIAL INTELLIGENCE
(2023)
Article
Thermodynamics
Di-Wei Chen, Chen Zhang, Zhen-Yu Zhang, Xiao-Ming Peng, Rui-Zhen Ren, Ming-Lan Ge
Summary: This study is a continuation of our previous research on determining the activity coefficients at infinite dilution (γ i infinity) for organic solutes (i) in ionic liquids (ILs) and their application in separation processes. The γ i infinity values for 31 organic solutes were determined in the IL 1-heptyl-3-methylimidazolium chloride ([C7MIm]Cl) at six different temperatures using gas-liquid chromatography (GLC). The linear relationship between ln γ i infinity and 1/T was fitted with the Gibbs-Helmholtz equation. The molar excess thermodynamic functions and solubility parameters of [C7MIm]Cl were calculated, and the interaction between the solute and IL was quantified using the linear free energy relationship (LFER) model. The infinite dilution selectivity coefficients for n-hexane/benzene and cyclohexane/benzene separations were also calculated and compared with literature values for [Cl]-based ILs.
FLUID PHASE EQUILIBRIA
(2023)
Article
Chemistry, Physical
Qamar Salamat, Yadollah Yamini
Summary: The proposed method employs ionic liquid surfactant for the direct extraction of chlorophenols in soil and rice samples, eliminating the need for harmful organic solvents. The method is simple, fast, and effective, providing accurate and reliable analytical results.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Thomas Brouwer, Sascha R. A. Kersten, Gerrald Bargeman, Boelo Schuur
Summary: The method utilizes the Margules equation to predict vapor-liquid equilibria in ternary systems, providing accurate pre-selection for non-hydrogen bond donating mixtures and highly dissimilar mixtures. By identifying molecular solvents and potential alternative solvents, it offers realistic pre-selection outcomes for industrial applications. The method also highlights the potential of morpholinium and ammonium structures in increasing relative volatilities, with lower toxicity compared to other cations.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Julius Albert, Camilla A. More, Niklaus R. P. Dahlke, Zacharias Steinmetz, Gabriele E. Schaumann, Katherine Munoz
Summary: A simple and reliable method for quantitative analysis of Aflatoxins (AFs) in soil and food matrices at environmentally relevant concentrations was presented, demonstrating effectiveness even at trace levels and meeting the quality criteria set by the European Commission for mycotoxins. The method is sensitive, with quantification limits ranging from 0.04 to 0.23 μg/kg for HPLC-FLD and 0.06-0.23 μg/kg for LC-MS, and provides satisfactory recoveries and repeatability values within acceptable limits. Despite both instruments being capable of reliable analysis, the HPLC-FLD method may be more suitable for routine analysis due to its lack of matrix considerations.
Article
Thermodynamics
Xueqin Yang, Nuerbiya Yalikun, Xudong Nie
Summary: This article studied the activity coefficients at infinite dilution of organic probes in deep eutectic solvents (DES). It also calculated the excess thermodynamic properties to analyze intermolecular interactions. In addition, the extraction capacity of the DES for three industrial separation systems was determined, and the solubility parameters were obtained.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2023)
Review
Biochemistry & Molecular Biology
Sergey P. Verevkin
Summary: The proposed method for assessing the enthalpies of vaporization of ionic liquids at 298.15 K is based on activity coefficients of volatile organic solutes in specific ionic liquids, which contain the imidazolium cation.
Article
Biochemical Research Methods
Akalesh G. Yadav, Prasanta K. Mohapatra, Thichur P. Valsala, Darshan B. Sathe, Raj B. Bhatt
Summary: This study tested four extraction chromatography resins and one room temperature ionic liquid for the recovery of plutonium (IV) from nitric acid solutions. The results showed that the efficiency of metal ion uptake was inversely related to the chain length of the attached alkyl groups, and the uptake of Pu(IV) decreased with increasing nitric acid concentration in the lower acidity range, followed by an increase. Additionally, all the tested resins followed the pseudo-second order kinetic model and Langmuir monolayer adsorption model.
JOURNAL OF CHROMATOGRAPHY A
(2022)
Article
Biochemical Research Methods
Rajesh B. Gujar, Akalesh G. Yadav, Prasanta K. Mohapatra, T. P. Valsala, Darshan B. Sathe, Raj B. Bhatt, Willem Verboom
Summary: The study tested low molecular weight diglycolamide (DGA) extractants for the extraction of europium(III) and americium(III) from nitric acid solutions in n-dodecane and 1-butyl-3-methylimidazolium bis(trifluoromethanesulphonyl) imide (C(4)mim center dot NTf2). Results showed that the resin containing the ionic liquid had higher europium(III) uptake values, while the resin with n-dodecane had a sharp decrease in extraction percentage after three cycles.
JOURNAL OF CHROMATOGRAPHY A
(2021)
Article
Thermodynamics
Rui-Zhen Ren, Liang-Fa Gong, Zi-Zhong Hao, Xiao-Ming Peng, Zhen-Yu Guo, Yu Chen, Xin-Cheng Wang, Ming-Lan Ge
Summary: The infinite dilution activity coefficient (γi∞) of 30 organic solutes in the ionic liquid [EDMIM][SCN] was measured in the temperature range of 353.15-383.15 K. The HiE,∞, GE,∞i, and TrefSE,∞i were determined. The density of [EDMIM][SCN], gas-liquid partition coefficients (KL), and Hildebrand's solubility parameter were measured and calculated. The selectivity (S∞ij) and capacity factor (k∞j) of benzene were obtained at 358.15 K and compared with literature data.
FLUID PHASE EQUILIBRIA
(2023)
Review
Chemistry, Applied
B. K. Kolita Kamal Jinadasa, Chris Elliott, Tai-Sheng Yeh
Summary: Non-nutritive sweeteners are widely used in the food industry to replace sugar and their determination in foods and the environment is crucial for quality control and product safety. This study reviews mass spectrometry-based methods for the sensitive detection and precise quantification of these compounds. The advantages, disadvantages, and sample preparation procedures of each method are discussed, along with information on the regulations governing the use of sweeteners.
JOURNAL OF FOOD COMPOSITION AND ANALYSIS
(2023)
Article
Chemistry, Analytical
Philip Eor, Jared L. Anderson
Summary: Silver(I) ions have been effectively used in separating olefins, with ligand coordination to these ions found to decrease their olefin complexation capability and subsequent partitioning of olefins in pseudophases. The study also determined values for enthalpy, entropy, and free energy of solvation for different systems, revealing enthalpic domination in olefin retention and variations in enthalpic and entropic contributions when ligands coordinate with the silver(I) ions. The developed model can be useful for studying chemical changes in silver(I) ions over time and identifying optimal silver(I) salt/IL mixtures for high olefin selectivity.
ANALYTICAL CHEMISTRY
(2021)
Review
Biochemical Research Methods
Colin F. Poole, Sanka N. Atapattu
Summary: Gas chromatography has advantages over conventional methods in measuring the physicochemical properties of ionic liquids, such as high accuracy and speed, as well as the ability to measure impure samples. In addition, most laboratories have general purpose gas chromatography instruments available, eliminating the need to purchase more specific instruments. Various physicochemical properties of ionic liquids can be accessed using gas chromatography, including gas-liquid partition constants, thermal stability, and catalytic properties.
JOURNAL OF CHROMATOGRAPHY A
(2021)
Article
Biochemical Research Methods
Ana Flavia Barbosa de Oliveira, Aline de Melo Vieira, Jandyson Machado Santos
Summary: Wastewater-based epidemiology (WBE) is an effective tool for quantifying illicit drug biomarkers (IDBs) in wastewater samples to study drug consumption. However, the different chemical properties of IDBs pose challenges in developing analytical methods for multi-analyte analysis. Recent workflows have focused on simplifying and optimizing the analytical workflows to reduce uncertainties, analysis times, and costs in quantifying IDBs. This review article provides an overview of studies published since 2020, highlighting the challenges and trends in analytical workflows for the multi-analysis of IDBs in wastewater samples.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Ncomeka Mgxadeni, Oarabile Mmelesi, Bakusele Kabane, Indra Bahadur
Summary: Deep eutectic solvents (DESs) are cost-effective and easy-to-prepare solvents that play a crucial role in designing separation processes. This study utilized gas liquid chromatography technique (GLC) to determine the activity coefficients of 34 organic solutes in two DESs based on zinc chloride. The results showed that the DESs had high selectivity values for difficult separation systems, such as benzene/ethanol and cyclohexane/ethanol, making them suitable as extraction solvents.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Kamil Paduszynski
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2019)
Article
Chemistry, Physical
Mohammed Halayqa, Maciej Zawadzki, Urszula Domanska, Andrzej Plichta
JOURNAL OF MOLECULAR STRUCTURE
(2019)
Article
Thermodynamics
Urszula Domanska, Michal Wlazlo, Zbigniew Dabrowski, Anna Wisniewska
FLUID PHASE EQUILIBRIA
(2019)
Article
Thermodynamics
Marek Krolikowski, Marta Krolikowska, Hamed Hashemi, Paramespri Naidoo, Deresh Ramjugernath, Urszula Domanska
JOURNAL OF CHEMICAL THERMODYNAMICS
(2019)
Editorial Material
Chemistry, Physical
Kamil Paduszynski, Marek Krolikowski, Patrycja Orzel
JOURNAL OF MOLECULAR LIQUIDS
(2019)
Review
Engineering, Chemical
Urszula Domanska
Article
Thermodynamics
Marcin Durski, Paramespri Naidoo, Deresh Ramjugernath, Urszula Domanska
JOURNAL OF CHEMICAL THERMODYNAMICS
(2019)
Article
Thermodynamics
U. Domanska, M. Wlazlo, M. Karpinska
JOURNAL OF CHEMICAL THERMODYNAMICS
(2019)
Article
Chemistry, Physical
Kamil Paduszynski, Mikolaj Wiekowski, Marcin Okuniewski, Urszula Domanska
JOURNAL OF MOLECULAR LIQUIDS
(2019)
Article
Thermodynamics
Urszula Domanska, Marta Krolikowska, Aneta Pobudkowska, Marek Krolikowski, Mikolaj Wieckowski
FLUID PHASE EQUILIBRIA
(2019)
Article
Engineering, Chemical
Kamil Paduszynski, Marta Krolikowska
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2020)
Article
Biochemistry & Molecular Biology
Marta Krolikowska, Marek Krolikowski, Urszula Domanska
Article
Engineering, Chemical
Kamil Paduszynski
Summary: This study proposes a quantitative structure-property relationship method for calculating the temperature dependence of surface tension of ionic liquids using group contributions, and develops models using statistical learning and machine learning methods. The influence of the chemical family of cation and anion on prediction quality is discussed, and potential applications of the model in estimating critical temperature are explored, with a comparison to other methods reported in the literature.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Chemistry, Analytical
Natalia Osowska, Kamil Paduszynski, Magdalena Matczuk, Lena Ruzik
Summary: This study optimized the extraction efficiency of selected metals from barley grass by using natural deep eutectic solvents (NADES) and computational research. Factors such as time, temperature, and water quantity in the extraction process were found to crucially influence the efficiency of analytes transferring to the extractant. The results confirmed the effectiveness of NADES in extracting metals from plants, suggesting potential for future application in metal speciation analysis.
JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY
(2021)
Article
Thermodynamics
J. N. Zappey, E. E. Moore, O. Benes, J. -c. Griveau, R. J. M. Konings
Summary: In this study, the heat properties of technetium metal were measured and analyzed using various thermal measurement methods, including its superconductivity, zero-degree Debye temperature, electronic heat capacity coefficient, and the standard entropy of the superconducting state.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Pengshuai Zhang, Jixiu Deng, Xiaoyu Jiang, Liang Xu, Yu Huang, Han Sun, Mi Gao, Xianghan Wang, Yulong Gao, Kangning Fan, Lu Zhang, Shuoye Yang
Summary: In this study, the solubility of daminozide in twelve neat solvents was determined using the gravimetrical method. Various models were employed to analyze the experimental solubility, and the miscibility of daminozide in the selected solvents was discussed based on Hansen solubility parameters. The results showed that the dissolution mechanism of daminozide in all solvents was entropy-driven.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Jinju Ma, Hao Wu, Dongxu Yi, Wei Liu, Xinding Yao, Tao Li, Baozeng Ren
Summary: In this study, the solubility and compatibility of Agomelatine in different solvents were investigated through experimental and simulation methods. The results showed that Agomelatine forms more stable hydrogen bonds with alcohol solvents compared to other ester solvents. Additionally, the study analyzed the acidity and basicity characteristics of Agomelatine as well as the reasons for differences in solubility.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Angelica V. Sharapova, Marina V. Ol'khovich, Svetlana V. Blokhina
Summary: This study determined the key physico-chemical properties of cardiovascular carvedilol (CVD) in terms of solubility and distribution coefficients in modeling solvents and biphasic systems. The results showed that the solubility of CVD varied significantly depending on the solvent and pH conditions, and the dissolution process deviated from ideality in saturated solutions.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Wenxi Song, Na Wang, Mingzhe Tan, Meng Wang, Xin Huang, Ting Wang, Hongxun Hao
Summary: The solubility and thermodynamic behavior of climbazole in different solvents were investigated in this study. The results showed that solubility is influenced by temperature and solvent properties. Furthermore, the solvent effect was evaluated and the molecular mechanism behind the solubility behavior was revealed using solvation energy relationship models and molecular simulation methods.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Yuqi Su, Weijie Jia, Junshuai Chen, Songtao Cao, Maogang He, Ying Zhang
Summary: This paper presents a novel measurement method based on the finite volume method (FVM) for measuring the concentration-dependent mutual diffusion coefficient D(C) in binary solution. The measurement principle was derived by integrating Fick's second law and establishing discretization equation. The method was validated through experiments and a semi-empirical correlation was built to study the temperature and concentration influences on the diffusion coefficient D.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Bo Tang, Xiaoyu Yao, Xueqiang Dong, Bowen Sheng, Yanxing Zhao, Jun Shen, Maoqiong Gong
Summary: In this study, metal-bellows variable volumetry was used to measure the saturated vapor pressures and critical parameters of R1234ze(Z) and R1336mzz(Z). New vapor pressure correlations were formulated based on the obtained data. The low uncertainties of the measured values indicate the reliability and reproducibility of the data. The results provide important thermophysical data for the use and optimization of R1234ze(Z) and R1336mzz(Z) in HTHP systems.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Vivek Pathania, Ankita Garg, Navneet Kaur, Neha
Summary: The interaction between Isoniazid and beta-cyclodextrin in solutions was investigated to understand the molecular interactions between different components. The results showed that the interaction between Isoniazid and beta-cyclodextrin affected the volume and compressibility of the solutions, and the hydration behavior of Isoniazid in the solutions was influenced by the cosolvent.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Mauricio Vega-Teijido, Marc E. Segovia, Martina Kieninger, Oscar N. Ventura
Summary: A composite chemical model, SVECV-f12, has been developed to accurately reproduce barrier heights of hydrocarbon species. The model successfully corrects systematic errors between experimental and theoretical values and is used for predicting formation enthalpies and hydrogenation/isomerization enthalpies.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Kemal Ozcan, Aylin Boztepe, Erdog an Tarcan, Cagatay Tasdemirci
Summary: In this study, the enthalpy of combustion of methane, the main component of natural gas, was measured using a reference gas calorimeter. The experimental results were compared with the values specified in ISO 6976:2016. The average enthalpy of combustion was determined as -55518.2 kJ kg-1 with an error of 0.2%.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Kouki Mekaru, Takuto Miyagi, Ayaka Mishima, Isami Uehara, Ryo Ohmura, Keita Yasuda
Summary: This study investigated the four-phase equilibrium conditions of carbon dioxide + cyclopentane double clathrate hydrate forming systems coexisting with sodium chloride aqueous solution or pure water. The results showed that the double clathrate hydrate is more thermodynamically stable than simple clathrate hydrates under a given sodium chloride concentration.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Yameng Wan, Xiaoqiang Gao, Ruiai Wang, Fanfan Li, Yanxun Li, Haixia He
Summary: This study evaluated the solubility of Iminostilbene (IMB) in twelve organic solvents and found that the solubility increased with temperature and showed a specific order in different solvents. The analysis of molecular interactions and solubility parameters provided insights into the dissolution behavior. The UNIQUAC model was used to fit the solubility data, and the thermodynamic properties of the mixing and dissolution processes were thoroughly evaluated.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Yinan Liu, Mingcheng Li, Chunying Zhu, Xiqun Gao, Youguang Ma
Summary: This study successfully prepared amine-based functionalized deep eutectic solvents and investigated the effects of solvent composition, water content, and temperature on the properties of the solvent through density and viscosity measurements. The results contribute to a better understanding of hydration and intermolecular interactions in deep eutectic solvents.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Correction
Thermodynamics
Deepak Parmar, Kavitha Kumari, Naveen Kumar, Manju Rani, Mustapha Sahal, Sanjeev Maken
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Ruslan N. Nagrimanov, Aliya R. Ibragimova, Boris N. Solomonov
Summary: In this study, the heats of solution of hydrocarbons and alcohols with 2-methyltetrahydrofuran are systematically analyzed. Structure-property relationships are developed to calculate the enthalpy of solvation of aliphatic alcohols in 2-methyltetrahydrofuran. Specific interactions in the alcohol-2-methyltetrahydrofuran systems are determined to better understand intermolecular interactions in 2-methyltetrahydrofuran solutions. This research provides valuable insights into the properties and energies of these interactions, facilitating the transition to more environmentally friendly solvents.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)