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Prediction of Temperature-Dependent Henry's Law Constants by Matrix Completion.
J Phys Chem B
January 2025
Laboratory of Engineering Thermodynamics, RPTU Kaiserslautern, Erwin-Schrödinger-Str. 44, Kaiserslautern 67663, Germany.
Methods for predicting Henry's law constants describing the solubility of solutes in solvents as a function of temperature are essential in chemical engineering. While isothermal properties of binary mixtures can conveniently be predicted with matrix completion methods (MCMs) from machine learning, we advance their application to the temperature-dependent prediction of in the present work by combining them with physical equations describing the temperature dependence. For training the methods, experimental data for 122 solutes and 399 solvents ranging from 173.
View Article and Find Full Text PDFGraph-Based Deep Learning Models for Thermodynamic Property Prediction: The Interplay between Target Definition, Data Distribution, Featurization, and Model Architecture.
J Chem Inf Model
January 2025
Ecole Nationale Supérieure de Chimie de Paris, Université PSL, CNRS, Institute of Chemistry for Life and Health Sciences, 75 005 Paris, France.
In this contribution, we examine the interplay between target definition, data distribution, featurization approaches, and model architectures on graph-based deep learning models for thermodynamic property prediction. Through consideration of five curated data sets, exhibiting diversity in elemental composition, multiplicity, charge state, and size, we examine the impact of each of these factors on model accuracy. We observe that target definition, i.
View Article and Find Full Text PDFIntroducing Sulfur in VNi-Layered Double Hydroxide Enables Efficient Electrocatalytic Oxidation of Benzylamine with High Current Densities.
ACS Appl Mater Interfaces
January 2025
Southern Laboratories-208A, Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208016, India.
The replacement of the thermodynamically unfavorable anodic oxygen evolution reaction (OER) with a more favorable organic oxidation reaction, such as the anodic oxidation of benzylamine, has garnered significant interest in hybrid water electrolyzer cells. This approach promises the production of value-added chemicals alongside hydrogen fuel generation, improving overall energy efficiency. However, achieving high current density for benzylamine oxidation without interference from OER remains a challenge, limiting the practical efficiency of the electrolyzer cell.
View Article and Find Full Text PDFInfluence of Keto-Enol Tautomerism in Regulating CO Photoreduction Activity in Porous Organic Porphyrinic Photopolymers.
ACS Appl Mater Interfaces
January 2025
Department of Catalysis & Fine Chemicals, CSIR- Indian Institute of Chemical Technology, Uppal Road, Hyderabad, Telangana State 500007, India.
Photoassisted CO reduction employing a metal-free system is both challenging and fascinating. In our study, we present a structural engineering strategy to tune the potential energy barrier, which, in turn, affects the photoreduction ability. A series of porphyrin-based porous organic polymers () were hydrothermally synthesized and the influence of keto-enol tautomerization on the CO photoreduction potential has been rigorously investigated.
View Article and Find Full Text PDFEvaluation of different surface treatments on the bond strength of CAD/CAM PMMA denture teeth to heat-polymerized acrylic denture base.
Sci Rep
January 2025
Department of Pediatric Dentistry Faculty of Dental Medicine, University of Damascus, Damascus, Syria.
This in vitro study aims to evaluate various surface treatments on the shear bond strength and failure mode of CAD/CAM PMMA teeth to the heat-polymerized acrylic denture base. The study sample consisted of 100 teeth that were divided equally into five groups: Group 1: denture artificial teeth (control), Group 2: PMMA teeth without surface treatment, Group 3: PMMA teeth with MMA etching, Group 4: PMMA teeth with sandblasting (aluminum oxide particles), and Group 5: PMMA teeth with perpendicular grooves. The shear bond strength test was performed using a universal testing machine and the failure mode was recorded.
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