Article
Chemistry, Physical
Lida Yan, Derek Scott, Ganesh Balasubramanian
Summary: In this study, the performance of two force fields, OPLS-AA and Madrid-2019, in predicting the freezing point depression of aqueous CaCl2 solutions was compared. The results showed that Madrid-2019 exhibited better predictive consistency and advantages in describing the ion-water and ion-ion interaction mechanisms compared to OPLS-AA.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Li Sun
Summary: The individual ionic activity coefficients of chloride salts in aqueous solutions are predicted using the II + IW theory. Two combinations of the II + IW theory, mean spherical approximation plus Born equation, are proposed in this work. Different ion radii are used for calculations. The predicted results are presented and compared with experimental data. The study finds that the II + IW theory can reasonably predict the individual ionic activity coefficients of specific electrolytes in aqueous solutions, and adjusting ion radius can improve the modeling performance.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Olivera Drecun, Alberto Striolo, Cecilia Bernardini
Summary: Aqueous salt solutions are studied to understand their impact on system dynamics, with a focus on molecular interfacial area and the strength of interaction with hydration-shell water molecules. Simulation predictions are consistent with experimental observations, suggesting potential applications in formulating aqueous systems for advanced catalyst manufacturing.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Multidisciplinary Sciences
Liwen Jiang, Ke Zhang, Yixin Yao, Shuai Li, Jiao Li, Zhen Tian, Weili Zhang
Summary: This article introduces a new method for analyzing aqueous salt solutions using terahertz optoacoustics. The method manipulates terahertz optoacoustic signals through temperature control to reduce water background and provide more solute information. The results demonstrate the significant potential of this method for distinguishing different salt solutions and quantitatively analyzing salt concentrations.
Article
Multidisciplinary Sciences
Wenhui Zhao, Yunxiang Sun, Weiduo Zhu, Jian Jiang, Xiaorong Zhao, Dongdong Lin, Wenwu Xu, Xiangmei Duan, Joseph S. Francisco, Xiao Cheng Zeng
Summary: This study reports the computational evidence of the spontaneous formation of two-dimensional alkali chloride crystalline/non-crystalline nanostructures in dilute aqueous solution under nanoscale confinement. The unique salt nucleation behavior is attributed to the nanoscale confinement and strongly compressed hydration shells of ions, leading to interesting physicochemical properties of aqueous solutions under nanoscale confinement.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Alexander L. Kwiatkowski, Vyacheslav S. Molchanov, Alexander I. Kuklin, Anton S. Orekhov, Natalia A. Arkharova, Olga E. Philippova
Summary: The structural transformations of charged spherical surfactant micelles of potassium oleate upon solubilization of water-insoluble polymer poly(4-vinylpyridine) were studied. The solubilization of the polymer resulted in the formation of complexes with necklace structure, where the polymer penetrated into the hydrophobic core of the micelles and occupied about 60% of their volume. This led to a decrease in the number of surfactant ions in the micelles. The bound charged micelles imparted water solubility to the polymer-surfactant system, behaving like a polymer coil in a good solvent.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Philipp Dullinger, Dominik Horinek
Summary: In recent years, it has been increasingly recognized that nanometer-sized ions exhibit superchaotropic effects in solution, resembling typical surfactants. However, the extension of the Hofmeister series to nanoions has not been achieved. By studying a generic model and conducting molecular dynamics simulations, a qualitative classification scheme based on ion size as a second dimension is proposed and supported.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Cariny Polesca, Helena Passos, Bruno M. Neves, Joao A. P. Coutinho, Mara G. Freire
Summary: The poultry-processing industry generates a large amount of waste rich in keratin from chicken feathers. This study demonstrates the successful recovery of keratin from chicken feathers using an aqueous solution of an ionic liquid, and the preparation of keratin films with potential biomedical applications.
Article
Chemistry, Physical
Xiang Yang, Alberto Scacchi, Hossein Vahid, Maria Sammalkorpi, Tapio Ala-Nissila
Summary: We use the SPB theory to study the interaction between two parallel polyelectrolytes in monovalent ionic solutions. The theory accurately captures the interactions beyond the PE radius and accounts for positional correlations between charged groups. The results suggest that the SPB theory is an efficient way to model interactions in chemically specific complex PE systems.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Biotechnology & Applied Microbiology
Li Sun, Jierong Liang
Summary: This study presents a modeling study on the solubilities of hydrogen sulfide in water and aqueous sodium salt solutions, proving that the electrolyte version of the equation of state model can accurately calculate the solubilities over wide ranges of temperature, pressure, and salt molality, which is crucial for gas exploitation and geological storage.
ENVIRONMENTAL TECHNOLOGY & INNOVATION
(2023)
Article
Chemistry, Multidisciplinary
John Brown, Juan Forero-Saboya, Benoit Baptiste, Martin Karlsmo, Gwenaelle Rousse, Alexis Grimaud
Summary: This study investigates a design principle for aqueous battery electrolytes by combining chaotropic ions and imide anions to form GdmTFSI salt. The study reveals that GdmTFSI salt disrupts the hydrogen bonding network of aqueous solutions, reducing water reactivity and expanding the electrochemical stability window.
CHEMICAL COMMUNICATIONS
(2023)
Article
Engineering, Chemical
Filipe H. B. Sosa, Pedro J. Carvalho, Joao A. P. Coutinho
Summary: Ionic liquids (ILs) have great potential as solvents and catalysts in the chemical industry, but the lack of efficient and economically viable recycling and purification processes hinders their practical application. This study focuses on understanding the separation of ILs from aqueous solution using membranes, a widely used technique in industry.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Engineering, Chemical
Li Shu, Veeriah Jegatheesan, Leonardo Jegatheesan
Summary: A relationship was discovered between the activity of hydrogen ions and charge activity in aqueous solutions, and the potential energy of a solution was found to be related to the charge activity by multiplying it with the electrostatic potential of the solution. The potential energy, Gibbs energy, enthalpy, and entropy of salt solutions were quantified using the charge activity, and it was found that entropy decreased as the concentrations of NaCl, KCl, NaNO3 and KNO3 increased, leading to orderly states and crystallization of the salt particles. These findings have important implications for the understanding and utilization of thermodynamic properties in brine recovery.
Article
Engineering, Chemical
Ni Yan, Rahul Sujanani, Jovan Kamcev, Eui-Soung Jang, Kentaro Kobayashi, Donald R. Paul, Benny D. Freeman
Summary: Salt permeability and ionic conductivity are critical properties for membranes in water purification and energy applications. In this study, a series of uncharged and charged membranes were synthesized and the effects of polymer structure on ion transport properties were investigated. The results showed that water content has a strong influence on ion diffusion in both uncharged and charged polymers.
JOURNAL OF MEMBRANE SCIENCE
(2022)
Article
Chemistry, Physical
Sahar Ehsani-Tabar, Abbas Mehrdad, Ali Shayanfar
Summary: The salt effect of sodium chloride, potassium chloride, choline acetate, choline lactate, and choline propionate on ibuprofen in aqueous solutions of 1-propanol was investigated using various methods. It was found that sodium chloride and potassium chloride have a salting-out effect, while choline acetate, choline lactate, and choline propionate have a salting-in effect.
JOURNAL OF MOLECULAR LIQUIDS
(2022)