The adsorption of water on a model hexagonal surface has been studied using accurate intermolecular potentials. The structure and binding energies of single molecules, clusters, and adlayers are obtained. The limiting case of weak, nondirectional surface-water interactions presented here is compared with other cases involving water-water and water-surface interactions of a similar magnitude (partial templating) and dominating water-surface interactions (perfect templating) from the literature. None of these models is conducive to the nucleation of ice, each for different reasons. We comment on the requirements for a good ice-nucleating surface.
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http://dx.doi.org/10.1021/la048958l | DOI Listing |
Materials (Basel)
January 2025
Faculty of Mechanical Engineering, Military University of Technology, Kaliskiego 2 St., 00-908 Warsaw, Poland.
Cellular structures are increasingly utilized in modern engineering due to their exceptional mechanical and physical properties. In this study, the deformation and failure mechanisms of two energy-efficient lattice structures-hexagonal honeycomb and re-entrant honeycomb-were investigated. These structures were manufactured using additive stereolithography with light-curable Durable Resin V2.
View Article and Find Full Text PDFMaterials (Basel)
January 2025
School of Civil Engineering, Central South University, Changsha 410075, China.
To reveal the mechanical behavior and deformation patterns of geotechnical reinforcement materials under tensile loading, a series of tensile tests were conducted on plastic geogrid rib, fiberglass geogrid rib, gabion steel wire, plastic geogrid mesh, fiberglass geogrid mesh, and gabion mesh. The full tensile force-strain relationships of the reinforcement materials were obtained. The failure modes of different geotechnical reinforcement materials were discussed.
View Article and Find Full Text PDFInt J Mol Sci
January 2025
Department of Mathematical, Physical and Computer Sciences, University of Parma, 43124 Parma, Italy.
This study presents an efficient and environmentally sustainable synthesis of ZnO nanoparticles using a starch-mediated sol-gel approach. This method yields crystalline mesoporous ZnO NPs with a hexagonal wurtzite structure. The synthesized nanoparticles demonstrated remarkable multifunctionality across three critical applications.
View Article and Find Full Text PDFJ Mol Graph Model
January 2025
Department of Mathematics & Actuarial Science, B. S. Abdur Rahman Crescent Institute of Science and Technology, Chennai, Tamil Nadu, 600048, India. Electronic address:
Topological indices are numerical invariants that provide key insights into the structural properties of molecular graphs and are crucial in predicting physio-chemical and biological activities. This paper applies established computational methodologies for analyzing benzenoid networks and their application to polycyclic aromatic hydrocarbons (PAHs) through degree-based topological indices computed via M-polynomial and NM-polynomial approaches. By examining tessellations, including linear chain, hexagonal, rhomboidal, and triangular configurations alongside their line graphs, this work highlights the influence of molecular topology on biological activity.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
Department of Materials Science & Engineering, City University of Hong Kong, Kowloon, Hong Kong.
Despite numerous studies of water structures at the two-dimensional water-solid interfaces, much less is known about the phase behaviors of water at the one-dimensional (1D) liquid-solid interface. In this work, the 1D interfacial water phase behavior on the outer surface of carbon nanotube-like (CNT-like) models is studied by tuning the Lennard-Jones potential parameter ε of the surface atoms at various temperatures. Extensive molecular dynamics simulations show that ice nanotubes (INTs) can be spontaneously formed on CNT-like model surfaces without nanoconfinement.
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