Article
Chemistry, Multidisciplinary
Wan Li, Yunqi Li, Ke Xu
Summary: This study presents a simple method for directly chlorinating graphene from an aqueous sodium chloride solution under ambient conditions, achieving efficient chlorination process. The doped chlorinated graphene maintains basal-plane integrity and electrical properties, with insights into optimal chlorination conditions provided.
Article
Nanoscience & Nanotechnology
Qi Liu, Yanwei Zhao, Yuxin Wu, Guangyu Qin, Guangde Li, Junfu Lyu
Summary: Salt solution pool boiling is important in thermal engineering equipment, but there is limited research on the impacts of salt concentration on boiling heat transfer coefficients. This experimental work aims to understand how dissolved salts affect pool boiling performance through surface wettability and bubble dynamics. The results show that the heat transfer coefficient is enhanced on the pin-fin heating surface but deteriorated on the bare heating surface with increasing salt concentration. Salt solution promotes bubble diameter and nucleate density by strengthening the hydrophobicity of the pin-fin surface, thus improving boiling heat transfer.
Article
Thermodynamics
Jiamin Zhu, Xueshuo Chen, Jiang Sheng, Shuqian Li, Tao Lu, Xue Chen
Summary: This study captured the characteristics of NaCl aqueous solution droplet impact on heated surfaces, and found that the impact velocity directly affects crystal shell formation, while mass concentration mainly affects crystal distribution. The boiling regimes of NaCl solution droplets are different from pure water.
APPLIED THERMAL ENGINEERING
(2023)
Article
Chemistry, Physical
Avishek Saha, Kalachand Mahali, Sintu Ganai, Puspal Mukherjee, Nabeen K. Shrestha, A. M. A. Henaish, Jahangeer Ahmed, Simanta Kundu, Sanjay Roy
Summary: This paper presents a comprehensive investigation into the equilibrium solubility and thermodynamic behavior of l-proline, a biologically and pharmaceutically significant protogenic non-essential amino acid, in both aqueous and aqua-electrolytic solutions. The study explores the effects of concentration variations at specific temperatures and temperature variations at specific concentrations. The experimental analysis is conducted using analytical gravimetric techniques. The observed phenomena are explained based on various chemical interactions, including ion-dipole and dipole-dipole interactions, present in electrolytic and pure aqueous solutions of the amino acid. The salting in/out effect is also considered to support the solubility results. The experimental results demonstrate that l-proline exhibits increased solubility in the presence of electrolytes compared to pure aqueous solutions, considering the variations in both temperature and concentration. Furthermore, the solubility of l-proline is found to be higher in the presence of KCl than NaCl as an electrolyte in aqueous media. The physical properties and sizes of both the amino acid and electrolytes are identified as crucial factors influencing the observed solubility trends.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Jung Ho Yoo, Shichoon Lee
Summary: Calcite cleavage was observed by accelerating the formation and dissolution of calcitic CaCO3 in aqueous solutions, with crystals forming within one day and dissolution beginning at three days. X-ray diffraction patterns showed predominantly calcite formation, with no amorphous phase even after twelve days of aging. Cleavages mainly occurred in the {10 (1) over bar1} plane, with some observed through the {10 (1) over bar4} plane in high-resolution transmission electron microscopy analyses.
Article
Chemistry, Physical
Christoph J. Sahle, Emmanuelle de Clermont Gallerande, Johannes Niskanen, Alessandro Longo, Mirko Elbers, Martin A. Schroer, Christian Sternemann, Sandro Jahn
Summary: This study investigates the hydration of ions in aqueous solutions using a combined experimental and theoretical approach. By analyzing the oxygen K-edge X-ray excitation spectra, the researchers were able to identify and characterize the hydration shells of Na+ and Cl- ions. The strongest spectral changes were found to originate from the first hydration shells of both ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Junfang Zhang, Michael B. Clennell, David N. Dewhurst
Summary: Ion transport properties and hydrogen solubility in brine are important in various fields. Molecular dynamics simulations were used to study transport properties of NaCl in different force fields. Mathematical models were developed to describe the relationships between these properties and temperature and salt concentration. The results showed that the models accurately predicted the behavior of these properties.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Wladyslaw Janusz, Ewa Skwarek
Summary: The research focused on the interaction of tartrate ions with hydroxyapatite surface, including measurements of kinetics and pH-dependent adsorption. The adsorption mechanism involved the exchange of ions, leading to a negative charge on the hydroxyapatite surface and changes in crystal size when exposed to tartaric acid solution.
Article
Chemistry, Inorganic & Nuclear
Chengming Shang, Pascal E. Reiller
Summary: The study investigated the complex formation of UO2(CO3)(3)(4-) with Mg2+ and Ca2+ at variable temperatures, identifying ternary complexes through time-resolved laser-induced luminescence spectrometry. The weak influence of temperature on complexation constants led to large uncertainties in thermodynamic functions, with slight endothermic and exothermic values estimated for different complexation steps. The entropic character of the complexation was verified, and the energetics of complexation and sensitivity analysis of the model with temperature were discussed.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Physical
Xianze Meng, Xinran Li, Qinhao Zhang, Liankui Wu, Fahe Cao
Summary: In this paper, the structure and evolution of the hydrogen bond network in an aqueous solution simulating the marine environment were studied using molecular simulation and in-situ Raman spectroscopy. The results showed that the hydrogen bond structure in the solution was affected by ions. The enthalpy and entropy change of the hydrogen bond evolution were also calculated. This work lays the foundation for studying life phenomena, physical properties, and chemical reactions in the marine environment.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Physics, Multidisciplinary
M. A. Kononov, V. I. Pustovoy, V. V. Svetikov, B. A. Usievich
Summary: The study found that the rate of change in the excitation angle of SEW is proportional to the concentration of the silver/NaCl aqueous solution up to a dilution of 10^(-10) M. The formation of silver chloride on the surface of the silver film due to the interaction of solution ions with nanoscale clusters of the silver film explains the observed effect. This technique can be used for comparative analysis of concentrations of highly dilute solutions and for studying physicochemical processes in near-surface regions.
FRONTIERS IN PHYSICS
(2021)
Article
Physics, Multidisciplinary
Salem al-Mosleh, L. Mahadevan
Summary: This study combines the physics of thin elastic plates with feedback control theory to explore how a leaf can remain flat while growing. The researchers find that a linearized feedback theory can effectively suppress long wavelength fluctuations and explain the statistical features observed in the growth of tobacco leaves.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Physical
Madhuri Thorve, Nand Kishore
Summary: This study investigated the intermolecular interactions of drugs streptomycin and neomycin in various solvents, such as water, glucose, sucrose, and NaCl, to understand their effects on medication. Physicochemical characterization using ITC, densimeter, and UV-visible spectrophotometer techniques revealed that the volume and adiabatic compression properties decreased with increasing drug concentration and temperature. Streptomycin exhibited higher standard molar quantities of volume and adiabatic compression than neomycin in aqueous and mixed aqueous solutions. The transfer properties of streptomycin from water to mixed aqueous solutions indicated dominant ion-ion, ion-hydrophilic, or hydrophilic-hydrophilic group interactions. A greater absorption maxima and absorbance values were observed in aqueous streptomycin compared to neomycin, suggesting the significance of the pi conjugated system. The physicochemical properties of streptomycin in the presence of aqueous co-solutes were higher than those of neomycin.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
T. Aumond, I Batonneau-Gener, Y. Pouilloux, L. Pinard, D. Wisser, M. Moreau, H. Vezin, A. Moissette, A. Sachse
Summary: Insights into the formation mechanism of zeolite-templated carbons were achieved through thorough characterization and studies of the hybrid and carbon materials. The key steps of ZTC formation were identified, with three stages revealed: nucleation, growth, and condensation. The evolution of PAHs throughout these stages led to the development of distinct ZTC structures and properties.
MATERIALS TODAY CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Rodolphe Pollet, Wutharath Chin
Summary: The photochemistry of oxocarboxylic acids plays a significant role in atmospheric chemistry. Pyruvic acid, when in the presence of sodium cation or its conjugate base, shows altered hydration equilibrium and photosensitivity to UV-visible light. Through ab initio metadynamics simulation, we reveal the reversible hydration reaction mechanism between the keto and diol forms of pyruvic acid, influenced by sodium, and provide insights into the photoactivity of these forms in the actinic region through calculations of electronic transition energies.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
H. N. Dilip, Debashree Chakraborty
JOURNAL OF MOLECULAR LIQUIDS
(2019)
Article
Biochemistry & Molecular Biology
Pushyaraga P. Venugopal, Bratin K. Das, E. Soorya, Debashree Chakraborty
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
(2020)
Article
Chemistry, Physical
Abhishek Soni, G. N. Patey
JOURNAL OF PHYSICAL CHEMISTRY C
(2019)
Article
Chemistry, Physical
H. N. Dilip, Debashree Chakraborty
JOURNAL OF MOLECULAR LIQUIDS
(2020)
Article
Chemistry, Physical
Erin Evoy, Saeid Kamal, Grenfell N. Patey, Scot T. Martin, Allan K. Bertram
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Chemistry, Physical
Adyasa Priyadarshin, Aritri Biswas, Debashree Chakraborty, Bhabani S. Mallik
JOURNAL OF PHYSICAL CHEMISTRY B
(2020)
Article
Biochemistry & Molecular Biology
Anand Kumar Nelapati, Bratin Kumar Das, Jagadeesh Babu Ponnan Ettiyappan, Debashree Chakraborty
PROCESS BIOCHEMISTRY
(2020)
Article
Chemistry, Physical
Yi Ren, Allan K. Bertram, G. N. Patey
JOURNAL OF PHYSICAL CHEMISTRY B
(2020)
Article
Chemistry, Physical
H. O. Scheiber, G. N. Patey
Summary: This study examines the relative stability of crystal structures for lithium halides using high accuracy density functional theory (DFT) and classical models, highlighting the key role of dispersion interactions in the stability of rock salt structure. By adjusting dispersion terms, classical models can be qualitatively correct in their structural predictions for lithium halide force fields.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Abhishek Soni, G. N. Patey
Summary: Heterogeneous ice nucleation, driven by lattice match and surface morphology, is crucial for environmental, biological, and atmospheric science. Molecular simulations were used to study the effects of these factors on atmospherically relevant minerals, revealing the importance of 2D lattice perspectives in understanding and predicting ice nucleation. The research aims to contribute to a general understanding of ice nucleation by various surfaces.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Anand Kumar, Allan K. Bertram, Grenfell N. Patey
Summary: Recent studies have shown the superior ice-nucleating abilities of feldspars, with varying effects of monovalent cations on their ice-nucleating abilities. Molecular dynamics simulations reveal ion exchange between solution cations and feldspar surfaces, as well as higher surface densities of adsorbed polyatomic cations compared to monoatomic cations. Contrary to laboratory experiments, ice nucleation is not observed on pristine or NH4+-adsorbed/exchanged feldspar surfaces within the simulation timescales, indicating that simple, unreconstructed, planar surfaces are not responsible for the excellent ice-nucleating ability of potassium feldspar.
ACS EARTH AND SPACE CHEMISTRY
(2021)
Article
Chemistry, Physical
Abhishek Soni, G. N. Patey
Summary: Recent experiments have shown that some mica (001) surfaces can efficiently nucleate ice, with B-mica and H-mica being effective while K-mica is not. The surfaces stabilize a mixed-phase ice nucleus with a unique structure, different from traditional ice, consisting of hexagonal and cubic ice layers stacked in a specific order. The study highlights the relationship between surface composition, morphology, and ice nucleation, shedding new light on the process.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Abhishek Soni, G. N. Patey
Summary: This study uses molecular dynamics simulations to discover that the primary prism face of beta-AgI can spontaneously induce the formation of hexagonal ice, a phenomenon that has not been observed before. The study also suggests that the secondary prism face of beta-AgI may have good matching properties with the secondary prism plane of hexagonal ice, although no ice nucleation was observed on this surface.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
H. O. Scheiber, G. N. Patey
Summary: Convolutional neural networks are used for the crystal structure classification of simple binary salts, such as alkali halides. The neural networks are trained on bond orientational order parameters and achieve high accuracy. They can be used to track the nucleation and crystal growth of alkali halides and for automated melting point calculations.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Yi Ren, Allan K. Bertram, G. N. Patey
Summary: The ice-nucleating efficiency of kaolinite is not significantly affected by acid but is reduced in extremely basic conditions. The Al(001) surface is found to be the most effective for ice nucleation by kaolinite. The deprotonation of hydroxy groups on INP surfaces can have a significant impact on their ice-nucleating ability.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)