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, Applied
Yi Liu, Yuhang Hu, Jiarong Zhang, Jingsheng Zhou, Zhengkun Zhang, Jinglai Zhang, Li Wang
Summary: This study grafted a series of amino-functionalized pyrazolium ionic liquids onto SBA-15 and found that SBA-15-APMPzBr(20) exhibited good catalytic activity and recyclability. Experimental results indicated that the hydroxyl groups in SBA-15 promoted the ring-opening of substrate.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Chemistry, Physical
Mohammad Reza Babaei, Ryan Stone, Thomas Allen Knotts, John Hedengren
Summary: Thermophysical properties of organic compounds play a crucial role in various scientific, engineering, and industrial applications. However, experimental data for these properties are often unavailable and need to be predicted. Traditional prediction methods have significant errors, and machine learning techniques have limitations in extrapolation. This study proposes a solution by combining chemistry, physics, and machine learning methods to improve the prediction of thermophysical properties.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Multidisciplinary
Hasan Siami, Mohammad Razmkhah, Fatemeh Moosavi
Summary: This study investigates the effect of the functional group of the cation on the absorption of SO2 acidic gas by amino acid ionic liquids (AAILs). The AAIL functionalized by the COOH group is found to be the most thermodynamically favorable green solvent, with the closest distance between the functional group and captured SO2, as well as the highest net charge-transfer amount of SO2.
FRONTIERS IN CHEMISTRY
(2023)
Article
Chemistry, Physical
Hasan Siami, Mohammad Razmkhah, Fatemeh Moosavi
Summary: This study investigated the impact of different side chain groups on the absorption of SO2 using 1-propyl-3-methylimidazolium cation with various amino acid anions. The results showed that enlarging the alkyl group from glycinate to leucinate slightly decreased gas absorption interaction energy, while changing the side chain group to methyl thiol (cysteinate) or methyl alcohol (serinate) drastically altered the gas interaction energy. The charge transfer and distance between the anion and absorbed SO2 gas were found to be the lowest in glycinate, making it the most effective absorbent in the study. The distribution of van der Waals (vdW) interaction differed between the glycinate system and the other systems, with the vdW distribution being concentrated and clear in glycinate. (c) 2023 Elsevier B.V. All rights reserved.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Thermodynamics
Yingxue Fu, Yuqiu Chen, Chuntao Zhang, Yang Lei, Xinyan Liu
Summary: A database was established to collect surface tension data for IL-H2O hybrid systems, and an ANN-GC model was proposed to predict the surface tension. The model showed reliable predictions for both the hybrid system and pure IL systems.
FLUID PHASE EQUILIBRIA
(2022)
Article
Chemistry, Multidisciplinary
Zhiwei Zheng, Tsuyoshi Arai, Koichiro Takao
Summary: In this study, a complexation-distribution separated extraction process was proposed to accelerate the extraction of inert platinum group metals (PGMs). Water-soluble complexes of Ru(III) and Rh(III) with PDA were successfully formed in aqueous solution, and then extracted to the organic phase containing Tf2N- within minutes at room temperature. The use of water-soluble ligands and anionic phase-transfer catalyst proved to be effective in promoting the extraction of PGMs.
Article
Chemistry, Physical
Mai Ouyang, Qianwen Jiang, Kehui Hu, Yupei Deng, Huiwen Zhang, Mengke Kong, Yiyue Shen, Fahui Li, Guowei Wang, Linghua Zhuang
Summary: In this paper, the effect of structural substituent groups of anionic ionic liquid surfactants (ILSs) on foam features was investigated. The introduction of hydroxyl group and longer alkyl chain length in imidazolium cations was found to be favorable for the foam properties of ILSs.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Yijia Sun, Nikolaos Sahinidis
Summary: This paper presents a new method for identifying functional groups in molecular structures and constructing group contribution models to predict properties. The models showed good predictive power and were embedded in a molecular design framework to design organosilicon coolants systems, outperforming current commercial and nonorganosilicon coolants.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Chemistry, Multidisciplinary
Wan Ren, Song Fan, Peng Changjun, Liu Honglai
Summary: The group contribution method (GCM) was established to predict the infinite dilution molar conductivity model of unconventional cations, providing insights into the influence of different groups on the conductivity and the relationship between temperature and conductivity. The results showed that GCM accurately predicted the molar conductivity with a low average absolute relative deviation, proving to be a simple and reliable method for studying unconventional ions.
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
(2021)
Article
Chemistry, Analytical
Vladimir Malashchuk, Andreas Jess, Ralf Moos
Summary: Ionic liquids immobilized on solid porous supports are alternative materials for gas drying by fixed-bed adsorption. They have high water vapor sorption capacity and electrical conductivity, making them suitable for monitoring water loading using microwaves. Analysis of microwave parameters can accurately determine the water loading of supported ionic liquids.
SENSORS AND ACTUATORS B-CHEMICAL
(2021)
Article
Polymer Science
Biao Zhang, Guillaume Sudre, Guilhem Quintard, Anatoli Serghei, Julien Bernard, Etienne Fleury, Aurelia Charlot
Summary: This study mixed RAFT-made poly(ionic liquid) chains with an ionic liquid, leading to homogeneous and transparent solutions due to similarities in structure and polarity. Rheology investigation showed that the solution's viscoelastic properties can be finely tuned by adjusting the chain molar mass and concentration. The high ionic conductivity and multi-scale local homogeneity of the PIL/IL solutions were confirmed through X-ray scattering experiments and microscopy analysis.
Article
Chemistry, Physical
Preeti Jain, Oleg N. Antzutkin
Summary: A nonhalogenated surface-active ionic liquid (SAIL) was explored as an electrolyte for a supercapacitor, demonstrating high electrochemical performance at elevated temperatures. The SAIL-based electrolytes showed decreasing resistance with increasing temperature, and the supercapacitor with SAIL as the electrolyte exhibited superior specific capacitance, energy density, and power density compared to a binary mixture of SAIL with acetonitrile and a 6 M KOH aqueous electrolyte, particularly at high temperatures.
ACS APPLIED ENERGY MATERIALS
(2021)
Article
Chemistry, Applied
Nianming Jiao, Yanyan Yuan, Yuan Yao, Long Liu, Yanqiang Zhang
Summary: This study presents a new strategy of improving the energy capacity of ionic liquids by introducing strained carbocycles. The experimental results show that the ionic liquids with strained carbocycles have better energy properties and densities, making them potential candidates for high-energy rocket fuels.
FUEL PROCESSING TECHNOLOGY
(2022)
Article
Thermodynamics
Kazuyoshi Kaneko, Kyohei Kitawaki, Shuji Hattori, Tomoyoshi Mori, Yukihiro Yoshimura, Akio Shimizu
Summary: The purpose of this study is to investigate the changes in the solution structure and interaction of the propylammonium nitrate (PAN)/water system in response to temperature and water concentration. The results show that PAN forms a more ordered structure when mixed with water, despite the decrease in intermolecular interaction. The increase in temperature leads to an increase in attractive intermolecular interaction and a transition from an ordered to a disordered structure.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2023)
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)
