We have used three-wavelength UV-spectrophotometry to study the reaction of the alkaline fading of phenolphthalein in the critical solution of 2-butoxyethanol + water. It was found that when the temperature was far away from the critical point, the values of the natural logarithm of the rate constant k and the natural logarithm of the chemical equilibrium K determined in our experiments had good linear relationships with the reciprocal of temperature, which served as the backgrounds and were used for correcting k and K in the critical region. The critical slowing down of the reaction and the critical anomaly of the chemical equilibrium were detected near the critical point. The value of the critical exponent characterizing the slowing down effect of the reaction rate was obtained to be 0.156, which was close to the value 0.11 associated with the heat capacity divergence and agreed with the theoretical prediction. The experimental result also confirmed the theoretical prediction of 0.11 for the critical exponent characterizing the weak divergence of the singularity of the chemical equilibrium.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1063/1.4829901 | DOI Listing |
J Chem Theory Comput
January 2025
Institute for Computational Physics, University of Stuttgart, Allmandring 3, Stuttgart 70569, Germany.
The constant-pH Monte Carlo method is a popular algorithm to study acid-base equilibria in coarse-grained simulations of charge regulating soft matter systems including weak polyelectrolytes and proteins. However, the method suffers from systematic errors in simulations with explicit ions, which lead to a symmetry-breaking between chemically equivalent implementations of the acid-base equilibrium. Here, we show that this artifact of the algorithm can be corrected a-posteriori by simply shifting the pH-scale.
View Article and Find Full Text PDFAcc Chem Res
January 2025
The Wolfson Catalysis Centre, Department of Chemistry, University of Oxford, Oxford OX1 3QR, U.K.
ConspectusThe discovery of reversible hydrogenation using metal-free phosphoborate species in 2006 marked the official advent of frustrated Lewis pair (FLP) chemistry. This breakthrough revolutionized homogeneous catalysis approaches and paved the way for innovative catalytic strategies. The unique reactivity of FLPs is attributed to the Lewis base (LB) and Lewis acid (LA) sites either in spatial separation or in equilibrium, which actively react with molecules.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Center for Satellite Application on Environment, Ministry of Ecology and Environment, Beijing 100094, China.
The edge structures of carbonaceous materials exhibit temperature-dependent behavior on the atomic scale, with variations in the relative ratios of zigzag, reconstructed 5-7 zigzag (ZZ57), and armchair edges observed at different temperatures. Nevertheless, the mechanisms underlying the interconversion of these edge structures and the influence of the surrounding metals remain unclear. This study investigates the reconstruction and reversible transformation processes of ZZ57 edge structures in carbon materials and examines the effects of different metal atoms (Na, K, and Ca) by using density functional theory.
View Article and Find Full Text PDFNanoscale
January 2025
Chemical and Biomolecular Engineering, University of Nebraska - Lincoln, Lincoln, Nebraska, 68588, USA.
The synergistic optical, electronic, and chemical properties of metal nanoparticles present in close proximity have potential applications in energy, medicine, and sustainability. Fundamental studies and application development based on spontaneous self-assembly of one-dimensional (1D) chains of metal nanoparticles without external organization agencies have been pursued for over four decades. The spontaneous formation of 1D chains in a solution of stabilized spherical nanoparticles may be driven by the emergence of local anisotropy due to dipolar interaction, representing a trapped non-equilibrium state.
View Article and Find Full Text PDFEnviron Sci Pollut Res Int
January 2025
Grupo de Investigación Materiales Con Impacto (Mat&Mpac), Facultad de Ciencias Básicas, Universidad de Medellín, Carrera 87 No. 30-65, 050026, Medellín, Colombia.
This study shows the efficiency of WH-C450, an adsorbent obtained from water hyacinth (WH) biomass, in the removal of sulfamethoxazole (SMX) from aqueous solutions. The process involves calcination of WH at 450 °C to produce an optimal adsorbent material capable of removing up to 73% of SMX and maximum SMX adsorption capacity of 132.23 mg/g.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!