Article
Chemistry, Physical
W. Q. Zhang, T. Yamaguchi, C. H. Fang, K. Yoshida, Y. Q. Zhou, F. Y. Zhu, S. Machida, T. Hattori, W. Li
Summary: The liquid structure of an aqueous 3 m RbCl solution in D2O under different temperature and pressure conditions was studied using neutron diffraction. The results showed that the structure parameters were temperature and pressure-dependent, and the hydration layer of ions and the hydrogen-bonded water structure changed under high temperature and pressure conditions.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Toshio Yamaguchi, Nami Fukuyama, Koji Yoshida, Yoshinori Katayama
Summary: The structure of a 3m NaCl aqueous solution was determined at different pressures and temperatures using synchrotron X-ray diffraction measurements and EPSR modeling. Pressurizing the solution to the gigapascal range led to significant changes in the water molecule arrangement and coordination number of chloride ion, while the solvation structure of sodium ion remained relatively constant. The study discussed the concept of structure makers/breakers in ion solvation with respect to water structure under gigapascal pressures.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Biochemistry & Molecular Biology
Jin Peng, Xiaoju Song, Xin Li, Yongkang Jiang, Guokui Liu, Yaoyao Wei, Qiying Xia
Summary: This study investigated the properties of micelles formed by TX-5, TX-114, and TX-100 molecules with different PEO chain lengths in the TX series of nonionic surfactants using molecular dynamics simulation. The increase in PEO chain length led to an increase in micelle size and solvent accessible surface area. The distribution probability of polar head oxygen atoms on the TX-100 micelle surface was higher than that in the TX-5 or TX-114 micelles. Moreover, the interactions between the micelles and water molecules varied among TX-5, TX-114, and TX-100 micelles. These molecular-level structural and comparative analyses provide insights into the aggregation and applications of TX series surfactants.
Article
Chemistry, Physical
Iwona Plowas-Korus, Richard Buchner
Summary: An extensive dielectric relaxation study was conducted on aqueous xylitol solutions, revealing weak hydration of xylitol and formation of aggregates due to the lack of separating bulk water. The aggregation of xylitol molecules is driven by rising temperature and results in the formation of larger fluctuating entities.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Hassan Monhemi, Hai Nam Hoang, Daron M. Standley, Tomoko Matsuda, Mohammad Reza Housaindokht
Summary: We present a new water-dependent mechanism for the protein stabilizing osmolyte TMAO. Traditional theories fail to explain TMAO's behavior, but recent data suggests direct interactions between TMAO and proteins. Our study shows that altering the water environment and protein surface characteristics can address the weaknesses of existing theories about the mechanism of TMAO.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Toshio Yamaguchi, Koji Yoshida, Shinichi Machida, Takanori Hattori
Summary: This study investigates the properties of a NaCl solution in water under different pressures and temperatures using neutron scattering combined with an empirical potential structure refinement method. The results show that the ion solvation, as well as the structure of the solvent water, are affected by pressure and temperature, and the formation of solvation shells is related to the distortion of hydrogen bonds between water molecules.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Xingyu Wang, Zhiyu Wang, Jieshan Qiu
Summary: This work presents a cost-effective and environmentally sustainable method for long-term storage of MXenes in aqueous solution by using hydration chemistry of nontoxic inorganic salts. By decreasing the water activity of saline solution, the attacking of MXene by free water and dissolved oxygen molecules can be inhibited, prolonging the storage life of MXene to up to 400 days at ambient conditions. Additionally, over 90% of the salt protectant can be recycled by simple evaporation of the final waste liquor after fully extracting the MXene, reducing waste discharge and processing cost.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Thermodynamics
P. Yadhi Cruz, A. Miguel Esteso, M. Carmen Romero
Summary: This study provides new and important information on the apparent molar volumes and compressibilities of amino alcohols, with a focus on 3-amino-1-propanol, 2-amino-1-propanol, 3-amino-1,2-propanediol, and 1,3-diamino-2-propanol in water. The hydration numbers were calculated based on acoustic properties, and the impact of polar groups and the introduction of a second hydrophilic center on the properties studied was analyzed by comparing different amino alcohols.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2021)
Article
Chemistry, Multidisciplinary
Federico Sebastiani, Chun Yu Ma, Sarah Funke, Alexander Baumer, Dominique Decka, Claudius Hoberg, Alexander Esser, Harald Forbert, Gerhard Schwaab, Dominik Marx, Martina Havenith
Summary: This study demonstrates the sensitivity of the N-C-C-O open/close mode at 315 cm(-1) as a label-free probe for the local protonation of the amide group using precise terahertz measurements and molecular dynamics simulations. The approach is shown to be more general, as it can also be applied to other amino acids and allows for direct correlation of titration spectra with pK(a) values, showcasing the potential of terahertz spectroscopy for label-free probing of the charge state of natural amino acids in water.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Xiaowei Cheng, Xin Huang, Zhixin Zheng, Yuyuan Dong, Ting Wang, Hongxun Hao
Summary: This study systematically investigated crystal growth of cefradine in aqueous solution through experimental methods and molecular dynamics simulations. The results showed that water molecules preferred to be adsorbed onto the (1 0 1) crystal face due to favored hydrophilicity and solvent adsorption sites, and the stronger interaction between water molecules and the (1 0 1) crystal face hindered crystal growth along the radial direction.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Physical
Evgeniy S. Savenko, Victor V. Kostjukov
Summary: In this study, the excitations of safranin and phenosafranin in an aqueous solution were analyzed using DFT/TD-DFT. It was found that the excitation energies of both dyes are the same, but there is a slight difference in emission energies due to different changes in atomic charges. The twisting of benzene rings relative to the chromophores does not occur upon excitation, and the hydration strengthens the H-bonds between the dyes and water, resulting in a bathochromic shift in the spectra.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Spectroscopy
Andrey Morozov, Tatiana Nazdracheva, Andrei Kochur, Victor Yavna
Summary: This study aims to investigate the influence of solvate shells interaction on the profiles of infrared spectra of sodium chloride solutions. Experimental measurements of infrared spectra were conducted on distilled water and sodium chloride solutions at limit and half-limit concentrations. Theoretical calculations using the DFT approach with the XLYP exchange-correlation potential were employed to compute the infrared spectra profiles for clusters containing 9 water molecules and one NaCl molecule. The results showed that the infrared spectrum is mainly influenced by the interaction of Na+ and Cl- solvation shells, each consisting of 4 water molecules, with the 9th water molecule providing bonding between the solvated ions.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Spectroscopy
Pei-Rong Chen, Li-Kang Chu
Summary: In this study, the hydrates of glyoxal were investigated using infrared absorption spectrometry. The results showed that at low concentrations, glyoxal mainly exists as monomeric dihydrate. These findings provide suitable detection windows for further research on the roles of glyoxal and its hydrates in atmospheric and aerosol chemistry, as well as the relevant reaction kinetics.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Chemistry, Physical
Guangguo Wang, Yongquan Zhou, Zhuanfang Jing, Yunxia Wang, Keke Chai, Hongyan Liu, Fayan Zhu, Zhijian Wu
Summary: In this study, molecular dynamics simulation was used to investigate the structures of aqueous CaCl2 solution in carbon nanotubes with different diameters. An abnormal ion association between Ca2+ and Cl- in the CNTs was observed, showing that confinement enhances the hydration capacity of Ca2+ while reducing the hydration capacity of Cl-.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Biochemistry & Molecular Biology
Jiafeng Wang, Yu Zhou, Guifu Si, Guoyong Xu, Shuangsheng Zhou, Xuan Xue
Summary: In this study, a novel sensor based on Isatin-3-(7'-Methoxychromone-3'-methylidene) hydrazone (L) was constructed for the detection of Cr3+. The sensor exhibited a 70-fold fluorescence enhancement upon the addition of Cr3+ due to the photo-induced electron transfer (PET) effect. L showed good selectivity to Cr3+ over other metal cations and achieved a detection limit of 3.14 x 10(-6) M. Additionally, cell imaging and real-time monitoring of Cr3+ in living HepG2 cells were successfully achieved.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2023)
Review
Chemistry, Physical
Karen J. Edler, Daniel T. Bowron
CURRENT OPINION IN COLLOID & INTERFACE SCIENCE
(2015)
Article
Chemistry, Physical
Maths Karlsson, Jonas Nordstrom, Aleksandar Matic, Steve W. Martin, Silvia Imberti, Daniel T. Bowron
SOLID STATE IONICS
(2015)
Article
Multidisciplinary Sciences
Kun V. Tian, Bin Yang, Yuanzheng Yue, Daniel T. Bowron, Jerry Mayers, Robert S. Donnan, Csaba Dobo-Nagy, John W. Nicholson, De-Cai Fang, A. Lindsay Greer, Gregory A. Chass, G. Neville Greaves
NATURE COMMUNICATIONS
(2015)
Article
Chemistry, Physical
Carlos Cabrillo, Fabienne Barroso-Bujans, Ricardo Fernandez-Perea, Felix Fernandez-Alonso, Daniel Bowron, Francisco Javier Bermejo
Article
Chemistry, Physical
Marta Falkowska, Daniel T. Bowron, Haresh G. Manyar, Christopher Hardacre, Tristan G. A. Youngs
Article
Chemistry, Multidisciplinary
Oliver S. Hammond, Daniel T. Bowron, Karen J. Edler
Article
Materials Science, Multidisciplinary
Andrea Bernasconi, Monica Dapiaggi, Daniel Bowron, Stefano Ceola, Stefano Maurina
JOURNAL OF MATERIALS SCIENCE
(2016)
Article
Materials Science, Ceramics
J. M. Smith, R. A. Martin, D. T. Bowron, A. C. Hannon, R. J. Newport
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2016)
Article
Chemistry, Physical
Andrea Bernasconi, Monica Dapiaggi, Alessandro Pavese, Giovanni Agostini, Maurizio Bernasconi, Daniel T. Bowron
JOURNAL OF PHYSICAL CHEMISTRY B
(2016)
Article
Chemistry, Physical
Marta Falkowska, Sarayute Chansai, Haresh G. Manyar, Lynn F. Gladden, Daniel T. Bowron, Tristan G. A. Youngs, Christopher Hardacre
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2016)
Article
Chemistry, Physical
Emelie J. Nilsson, Viveka Alfredsson, Daniel T. Bowron, Karen J. Edler
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2016)
Article
Physics, Multidisciplinary
K. L. Stefanopoulos, F. K. Katsaros, Th. A. Steriotis, A. A. Sapalidis, M. Thommes, D. T. Bowron, T. G. A. Youngs
PHYSICAL REVIEW LETTERS
(2016)
Article
Physics, Multidisciplinary
Catherine R. Hill, Christian Mitterdorfer, Tristan G. A. Youngs, Daniel T. Bowron, Helen J. Fraser, Thomas Loerting
PHYSICAL REVIEW LETTERS
(2016)
Article
Chemistry, Multidisciplinary
John P. Sutter, Roberto Boada, Daniel T. Bowron, Sergey A. Stepanov, Sofia Diaz-Moreno
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2016)
Article
Chemistry, Physical
Vilas G. Pol, Jianguo Wen, Kah Chun Lau, Samantha Callear, Daniel T. Bowron, Chi-Kai Lin, Sanket A. Deshmukh, Subramanian Sankaranarayanan, Larry A. Curtiss, William I. F. David, Dean J. Miller, Michael M. Thackeray