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
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)
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
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
Engineering, Chemical
Julie Damay, Fabian Jirasek, Marius Kloft, Michael Bortz, Hans Hasse
Summary: Activity coefficients can describe the nonideality of liquid mixtures, with infinite dilution activity coefficients being particularly important in binary mixtures; organizing experimental data in a matrix and filling data gaps is crucial; new matrix completion methods show better performance in predicting activity coefficients at infinite dilution compared to current physical prediction methods.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Chemistry, Multidisciplinary
Ncomeka Mgxadeni, Bakusele Kabane, Indra Bahadur, Marcio L. L. Paredes, Rafael de P. Soares, Shailendra Kumar Singh, Faruq Mohammad, Ahmed Abdullah Soleiman
Summary: A study was conducted to evaluate the interactions between solutes and deep eutectic solvents (DESs) and determine the activity coefficients at infinite dilution (g8 13) for 34 solutes in DESs prepared with zinc chloride and acetic or phosphoric acid. The thermal stability of the prepared DESs was also assessed, and excess thermodynamic parameters were derived from the g8 13 data. The selectivity and capacity values of the DESs were compared with other solvents, and the potential for their use in industrial separations was determined. The COSMO-SAC predictions were in good agreement with the experimental data.
Article
Thermodynamics
Marek Krolikowski, Marta Kasprzyk-Niedzicka, Marta Krolikowska, Barbara Gasiorowska
Summary: This study focuses on the effectiveness of using previously unexplored extractants in separation processes. Poly(ethylene glycol) and a eutectic mixture of poly(ethylene glycol) with cyclic carbonate are proposed as separating agents. The experiment determined the activity coefficients for various compounds in both extractants and evaluated their capacity and selectivity for separating aliphatic from aromatic hydrocarbons and sulfur compounds from alkanes.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2022)
Article
Thermodynamics
Marek Krolikowski, Marta Krolikowska, Cezary Markowski
Summary: Experimental measurements of infinite dilution activity coefficients for 46 organic solutes in an ionic liquid were conducted, evaluating its effectiveness as an extractant in various separation processes. The temperature-dependent properties and thermodynamic parameters at infinite dilution were calculated and discussed.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2021)
Article
Engineering, Chemical
Thomas Brouwer, Sascha R. A. Kersten, Gerrald Bargeman, Boelo Schuur
Summary: This study provides an open-source database with a large number of γ∞(i) data points, and utilizes the Van 't Hoff equation for data analysis and extrapolation. The γ∞(i) for five solutes in different solvents were compared, visualizing trends between solvent structure and γ∞(i).
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Ume Tahir, Abul Hussam, Pritha Roy, Irina Hashmi
Summary: A novel technique was used to examine interactions between perfume components and MBP, revealing that protein aggregation can enhance small molecule binding and showing distinct trends in activity coefficients among the perfume components.
Article
Chemistry, Physical
Jose L. Trenzado, Ylenia Rodriguez, Alberto Gutierrez, Alberto Cincotti, Santiago Aparicio
Summary: The properties of [EMIM][BF4] + [EMIM][TFSI] double salt ionic liquid were studied, with a focus on the mixture composition and temperature. Experimental and molecular simulation methods were used to provide a comprehensive characterization of the fluids' structuring and intermolecular forces. The results offer insights into designing IL-type solvents for specific applications by not only considering ion identity but also the ion ratio.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Suojiang Zhang
Summary: This paper proposes The Infinite Separation Principle, which has two implications: firstly, it is impossible to achieve 100% purity for separating a mixture even with all separation approaches, including chemical techniques; secondly, separation can continue infinitely without an endpoint.
GREEN ENERGY & ENVIRONMENT
(2023)
Article
Engineering, Chemical
Tian Tan, Hongye Cheng, Guzhong Chen, Zhen Song, Zhiwen Qi
Summary: Accurate prediction of infinite dilution activity coefficient (gamma(infinity)) is crucial for phase equilibria and process design. This study proposes a new method based on neural collaborative filtering (NCF) to fill in the gamma(infinity) matrix, and the experimental results show that it outperforms traditional models and previous machine learning models. The completed matrix can also be used for solvent screening and parameter extension.
Article
Engineering, Chemical
Alireza Afsharpour
Summary: Two bi-part combined models, including a reaction equilibrium thermodynamic model and an equation of state, were employed to study the solubility of H2S in ionic liquids. The models successfully captured the formation of complexes and phase equilibria, resulting in good correlation accuracy.
CHINESE JOURNAL OF CHEMICAL ENGINEERING
(2022)
Article
Chemistry, Multidisciplinary
Jiahuan Zheng, Yangdong Hu, Lianying Wu, Weitao Zhang
Summary: Accurate prediction of infinite dilution activity coefficient (gamma infinity) is crucial in molecular thermodynamics for phase equilibria, solubility, and related properties calculation. A new model based on the relationship between ( partial differential p/ partial differential x)T,x -> 0 and gamma infinity and temperature at low pressure was proposed. By introducing the idea of using the group contribution method, ( partial differential p/ partial differential x)T,x -> 0 was estimated and the activity coefficient of a solute at infinite dilution in water was obtained. Experimental data from 46 systems and over 450 data points confirmed the accuracy of this model, with a total average relative deviation of the predicted values from the experimental values for training data being 4.73%. The model showed satisfactory performance in predicting testing data and outperformed other models for aqueous systems.
Article
Chemistry, Multidisciplinary
Nathaniel E. Larm, Jeremy B. Essner, Jason A. Thon, Nakara Bhawawet, Laxmi Adhikari, Sarah K. St Angelo, Gary A. Baker
JOURNAL OF CHEMICAL EDUCATION
(2020)
Article
Chemistry, Multidisciplinary
Shruti Trivedi, Sudhir Ravula, Gary A. Baker, Siddharth Pandey, Frank Bright
Article
Chemistry, Physical
Fabrice Mutelet, Gary A. Baker, Hua Zhao, Brittani Churchill, William E. Acree
JOURNAL OF MOLECULAR LIQUIDS
(2020)
Article
Chemistry, Physical
Chip J. Smith, Durgesh Wagle, Nakara Bhawawet, Sascha Gehrke, Oldamur Holloczki, Sai Venkatesh Pingali, Hugh O'Neill, Gary A. Baker
JOURNAL OF PHYSICAL CHEMISTRY B
(2020)
Article
Chemistry, Multidisciplinary
Laxmi Adhikari, Nathaniel E. Larm, Gary A. Baker
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2020)
Review
Chemistry, Multidisciplinary
Benworth B. Hansen, Stephanie Spittle, Brian Chen, Derrick Poe, Yong Zhang, Jeffrey M. Klein, Alexandre Horton, Laxmi Adhikari, Tamar Zelovich, Brian W. Doherty, Burcu Gurkan, Edward J. Maginn, Arthur Ragauskas, Mark Dadmun, Thomas A. Zawodzinski, Gary A. Baker, Mark E. Tuckerman, Robert F. Savinell, Joshua R. Sangoro
Summary: Deep eutectic solvents (DESs) exhibit significant depressions in melting points and tunable physicochemical properties, but there is still a lack of predictive understanding of their microscopic mechanisms and structure-property relationships. Research on complex hydrogen bonding is crucial for a deeper understanding and development of fundamental frameworks for DESs.
Article
Chemistry, Multidisciplinary
Ping Liao, Steven P. Kelley, Kanishka Sikligar, Heng Deng, Gary A. Baker, Jerry L. Atwood, Jian Lin
Summary: The study demonstrates the critical role of long flexible alkyl tails in the self-assembly of C-alkylpyrogallol[4]-arenes (PgC(x)), leading to the formation of a unique tails-driven supramolecular structure through improved packing density and shape matching. This successful demonstration opens up a new route for self-assembly materials by tuning the functional alkyl tails of the building blocks.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Biochemistry & Molecular Biology
Marta Krolikowska, Marek Krolikowski, Urszula Domanska
Review
Chemistry, Analytical
David K. Bwambok, Noureen Siraj, Samantha Macchi, Nathaniel E. Larm, Gary A. Baker, Rocio L. Perez, Caitlan E. Ayala, Charuksha Walgama, David Pollard, Jason D. Rodriguez, Souvik Banerjee, Brianda Elzey, Isiah M. Warner, Sayo O. Fakayode
Article
Chemistry, Multidisciplinary
Kanishka Sikligar, Steven P. Kelley, Li Shao, Gary A. Baker, Jerry L. Atwood
Summary: Hierarchical coordination frameworks based on a new praseodymium(III) - seamed metal-organic nanocapsule have been synthesized, characterized, and studied. Factors influencing the formation of one-dimensional versus three-dimensional coordination frameworks from the nanocapsule supramolecular building block are delineated.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Multidisciplinary Sciences
Matthew A. Harris, Thomas Kinsey, Durgesh Wagle, Gary A. Baker, Joshua Sangoro
Summary: A liquid-liquid transition (LLT) is a transformation from one liquid to another through a first-order transition, fundamental to understanding the liquid state. While LLT has been reported in some materials, experimental evidence for its existence in many molecular liquids remains controversial. Studying the local order and structural dynamics across an LLT provides unprecedented possibilities for understanding the nature of the liquid state.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Review
Instruments & Instrumentation
Noureen Siraj, David K. Bwambok, Pamela Nicole Brady, Megan Taylor, Gary A. Baker, Mujeebat Bashiru, Samantha Macchi, Amanda Jalihal, Iris Denmark, Thuy Le, Brianda Elzey, David A. Pollard, Sayo O. Fakayode
Summary: The high operational costs and specialized personnel required for modern medical devices present challenges to rapid medical diagnosis and clinical analysis. However, the simplicity and effectiveness of Raman spectrometers make them a cost-effective option for quick medical diagnosis. Additionally, the combination of Raman spectroscopy and multivariate analyses has improved pattern recognition and classification accuracy of biological and clinical samples.
APPLIED SPECTROSCOPY REVIEWS
(2021)
Article
Chemistry, Physical
Nathaniel E. Larm, Laxmi Adhikari, Samantha McKee, Gary A. Baker
Summary: This study presents a novel hybrid inorganic-organic architecture called polyionic nanoclays (PINCs), which are composed of two-dimensional, few nanometer-thick magnesium phyllo(organo)silicate nanosheets with ordered imidazolium functionalities. The PINCs demonstrate high ionic density, exchangeability of counteranions, and the ability to tailor the organic component, showing promising potential in catalysis, ion exchange, energy storage, and other applications. Additionally, the study also reveals the remarkable catalytic activity of gold nanoparticles supported on PINCs, suggesting a major synergistic effect compared to similar nanoparticles suspended in water.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Vidiksha Bhushan, Mark P. Heitz, Gary A. Baker, Siddharth Pandey
Summary: By changing the concentration of PEG-b-PCL and/or changing the solvent using different ILs, the shape transformation of self-assembled PEG-b-PCL nanostructures can be effectively induced to generate nonspherical polymersomes, such as worm-like aggregates, stomatocytes, nanotubes, large hexagonal and tubular-shaped polymersomes, providing a promising platform for the design of biodegradable soft dynamic systems. These systems can be used in the micro/nano motor field for cancer-targeted delivery, diagnosis and imaging-guided therapy, and controlled release of therapeutic drugs for the treatment of various diseases.
Review
Materials Science, Biomaterials
Jennifer A. Kist, Hua Zhao, Katie R. Mitchell-Koch, Gary A. Baker
Summary: Deep eutectic solvents are gaining attention as potential replacements for traditional organic solvents due to their biodegradability, low toxicity, and cost-effective preparation from widely available natural feedstocks.
JOURNAL OF MATERIALS CHEMISTRY B
(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)
