In the present investigation, an attempt has been made to evaluate internal pressure , energy , and enthalpy of vaporization along with excess entropy and excess isothermal compressibility for binary solutions of alkanones (2-propanone, 2-butanone, and 2-heptanone) and aromatic amines (aniline, N-methylaniline, and pyridine) at 293.15, 298.15, and 303.15 K, respectively. The cohesive energy density (CED) and solubility parameter are studied to understand the strength of molecular interactions. The coefficient of thermal expansion and isothermal compressibility have also been investigated using empirical equations and have been employed to understand the molecular interactions. All the evaluated properties have been used to understand the nature and extent of intermolecular interactions taking place. The observed trends in the properties and their variations have been discussed in terms of varying chain lengths of the alkyl group and the hydrogen bonding capability of the components. The findings show that the extent of interactions follows an order: aniline > NMA > pyridine, keeping the alkanone constant at all the temperatures under study.
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http://dx.doi.org/10.3389/fchem.2022.868836 | DOI Listing |
J Chem Theory Comput
December 2024
Materials Science Department, Graduate School of Engineering, Chiba University, Chiba 263-8522, Japan.
The standard definition of particle number fluctuations based on point-like particles neglects the excluded volume effect. This leads to a large and systematic finite-size scaling and an unphysical surface term in the isothermal compressibility. We correct these errors by introducing a modified pair distribution function that takes account of the finite size of the particles.
View Article and Find Full Text PDFJ Am Chem Soc
December 2024
School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China.
Air-conditioning systems, composed mainly of humidity control and heat reallocation units, play a pivotal role in upholding superior air quality and human well-being across diverse environments ranging from international space stations and pharmacies to granaries and cultural relic preservation sites, and to commercial and residential buildings. The adoption of sorbent water as the working pair and low-grade renewable or waste heat in adsorption-driven air-conditioning presents a state-of-the-art solution, notably for its energy efficiency and eco-friendliness vis-à-vis conventional electricity-driven vapor compression cycles. Here, we introduce a rational π-extension strategy to engineer an ultrarobust and highly porous zirconium metal-organic framework (Zr-MOF).
View Article and Find Full Text PDFHeliyon
December 2024
Chongqing Key Laboratory of Advanced Mold Intelligent Manufacturing, College of Materials Science and Engineering, Chongqing University, Chongqing, 400044, China.
To predict the flow behavior and identify the optimal hot processing window for A100 steel, a constitutive model and a hot processing map were established using true stress-strain data extracted from isothermal compression tests performed at temperatures ranging from 1073 to 1353 K and strain rates varying between 0.01 and 10 s. The results indicate a strong linear trend between the logarithmic stress and the reciprocal of temperature, along with a significant quadratic relationship between the logarithmic stress and logarithmic strain rate.
View Article and Find Full Text PDFMaterials (Basel)
December 2024
Department of Building Materials Science, National Research Moscow State University of Civil Engineering (NRU MSUCE), Yaroslavskoe Shosse, 26, 129337 Moscow, Russia.
This study examines the impact of sodium citrate and a plasticizing additive, along with their sequential introduction into a cement slurry or concrete mix, on the heat evolution of the cement slurry, the microstructure, phase composition of the cement paste, and the compressive strength of fine-grained concrete. The binder used in this research was a blended binder consisting of 90% Portland cement and 10% calcium aluminate cement. This type of binder is characterized by an increased heat evolution and accelerated setting time.
View Article and Find Full Text PDFInt J Mol Sci
November 2024
Department of Physical Chemistry and Biophysics, Faculty of Pharmacy, Wroclaw Medical University, Borowska 211A, 50-556 Wrocław, Poland.
is one of the most common dermatological diseases and is strongly connected with the pathological growth of the . More than half of the cultures of this bacterium are resistant to antibiotics, resulting in the proposal of the use of antibacterial peptides as an alternative to traditional antibiotics. Ascorbic acid (AA) and its antioxidant properties may ally in acne therapy.
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