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Department of Chemistry, Graduate School of Science, Tohoku University, Aramaki, Aoba-ku, Sendai 980-8578, Japan.
Molecular simulations offer valuable insights into thermosetting polymers' microstructures and interactions with small molecules, aiding in the development of advanced materials. In this study, we design two cyanate resin models featuring monomers of different sizes and employ a previously developed method to generate crosslinked structures. We then analyze their crosslinking processes and physicochemical properties.
View Article and Find Full Text PDFDissolution Mechanism of YbOF in (LiF-CaF) Molten Salt.
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School of Metallurgical Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China.
The dissolution mechanism of YbOF in a fluoride-containing (LiF-CaF) molten salt is the basis for analyzing the structure of the resulting medium and optimizing the electrolytic preparation of rare-earth Yb alloys. In this study, isothermal saturation was used to analyze solubility changes of YbOF in the (LiF-CaF). system.
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Centro de Investigação em Química (CIQUP), Institute of Molecular Sciences (IMS), Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, Rua do Campo Alegre, 4169-007 Porto, Portugal.
An extensive thermochemical study of γ-undecanolactone and δ-undecanolactone has been developed using two complementary calorimetric techniques. The combustion energy of each compound was determined by static-bomb combustion calorimetry, and the corresponding enthalpy of vaporization was determined by high-temperature Calvet microcalorimetry, in which both properties of each compound are reported at = 298.15 K.
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School of Materials and Environment, Beijing Institute of Technology, Zhuhai 519088, China.
This study employs quantum chemical computational methods to predict the spectroscopic properties of fluorescent probes 2,6-bis(2-benzimidazolyl)pyridine (BBP) and ()-3-(2-(1-benzo[]imidazol-2-yl)vinyl)-9-(2-(2-methoxyethoxy)ethyl)-9-carbazole (BIMC). Using time-dependent density functional theory (TDDFT), we successfully predicted the fluorescence emission wavelengths of BBP under various protonation states, achieving an average deviation of 6.0% from experimental excitation energies.
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Engineering Research Center of Coal-Based Ecological Carbon Sequestration Technology of the Ministry of Education, Key Laboratory of Graphene Forestry Application of National Forest and Grass Administration, Shanxi Datong University, Datong 037009, China.
The high-efficiency ball milling treatment technology primarily combines the excitation of oxidation processes with high-speed physical collisions, thereby promoting the reaction processes and enhancing the degradation effectiveness of materials. This technology has gained widespread attention in recent years for its application in the degradation of organic solid chemical pollutants. In this study, quantum chemical density functional theory (DFT) was employed to first analyze the impact of electron addition and subtraction on molecular chemical bonds.
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