The standard way to evaluate the solid surface energy using probe liquids relies on contact angle measurements. The measured contact angles rely on visible means and are different from their nanoscopic thermodynamic values. This compromises the surface-energy predictions so much that the surface energy-values can be hundreds of percentages higher than expected based on comparisons with different methods as reported in several studies. We consider the Owen-Wendt approach, which breaks the surface energy to polar and dispersive components, and present a technique for measuring surface energy of solids using probe liquids. Our method avoids the need to measure contact angles; instead, it uses solid-liquid work of adhesion measurements which are performed using a centrifugal adhesion balance. In agreement with the studies mentioned above, we found that indeed, the surface energies of the measured solids are significantly lower than those based on contact angle measurements. More importantly we found that our method results in a reasonable breakdown of the surface energy to polar and dispersive components with a higher polar component for more polar solids. This is in contrast with the surface energy based on contact angle measurements for which the breakdown did not make sense, i.e., the measurements reflected higher polar components of the surface energy for less polar solids.
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http://dx.doi.org/10.1103/PhysRevE.110.014801 | DOI Listing |
J Chem Theory Comput
January 2025
Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa K1N 6N5,Canada.
The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a semiempirical electronic structure approach that is both computationally efficient and has predictive accuracy for the calculation of electronic excited states and for the simulation of electronic spectroscopies. However, given that the reference space is generated via a selected-CI procedure, a challenge arises in the construction of smooth potential energy surfaces. To address this issue, we treat the local discontinuities that arise as noise within the Gaussian progress regression framework and learn the surfaces by explicitly incorporating and optimizing a white-noise kernel.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Institute of Chemistry, Department of Fundamental Chemistry, University of São Paulo, Av. Prof. Lineu Prestes, 748 - Butantã, São Paulo, 05508-900, Brazil.
The conformational isomerization of nitrous acid (HONO) promoted by excitation of the or stretching normal coordinates is the first observed case of an infrared-induced photochemical reaction. The energy captured by the excited normal modes is redistributed into a highly excited vibrational level of the torsion normal coordinate, which is the isomerization reaction coordinate. Herein, we present simple numerical methods to qualitatively investigate the coupling between the normal coordinates and the possible gateways for vibrational energy redistribution leading to the isomerization process.
View Article and Find Full Text PDFLangmuir
January 2025
Key Laboratory of Thorium Energy, Chinese Academy of Science Shanghai Institute of Applied Physics, Shanghai 201800, China.
Hydrogen evolution from water, catalyzed by solar energy, is a promising yet challenging endeavor. Small-sized catalysts usually exhibit high utilization and high performance in the hydrogen evolution field. However, the high surface energy tends to make them aggregate.
View Article and Find Full Text PDFIn Vitro Model
December 2024
Department of Industrial and Manufacturing Engineering, Pennsylvania State University, State College, University Park, PA USA.
Zinc (Zn) and its alloys have been the focus of recent materials and manufacturing research for orthopaedic implants due to their favorable characteristics including desirable mechanical strength, biodegradability, and biocompatibility. In this research, a novel process involving additive manufacturing (AM) augmented casting was employed to fabricate zinc-magnesium (Zn-0.8 Mg) artifacts with surface lattices composed of triply periodic minimal surfaces (TPMS), specifically gyroid.
View Article and Find Full Text PDFHeliyon
January 2025
Nuclear Chemistry Division, Department of Chemistry, Atomic Energy Commission, P. O. Box: 9061, Damascus, Syrian Arab Republic.
Molecular scale information is needed to understand ions coordination to mineral surfaces and consequently to accelerate the design of improved adsorbents. The present work reports on the use of two-dimensional correlation Fourier Transform infra-red spectroscopy (2D-COS-FTIR) and hetero 2D-COS-FTIR- X-ray diffraction (XRD) to probe the mechanism of Cr(VI) removal from aqueous solutions by activated carbon (AC) and its composite with PWO (AC-composite). The adsorption data at an initial Cr(VI) concentration of 320 mg L (320 ppm) revealed maximum adsorption capacities of 65 mg g for AC and 73 mg g for AC-composite, corresponding to removal percentages of 83 % and 94 %, respectively.
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