Despite widespread discussion, the role of van der Waals dispersion forces in wetting remains unclear. Here we show that nonlocal correlations contribute substantially to the water-metal bond and that this is an important factor in governing the relative stabilities of wetting layers and 3D bulk ice. Because of the greater polarizability of the substrate metal atoms, nonlocal correlations between water and the metal exceed those between water molecules within ice. This sheds light on a long-standing problem, wherein common density functional theory exchange-correlation functionals incorrectly predict that none of the low temperature experimentally characterized icelike wetting layers are thermodynamically stable.
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http://dx.doi.org/10.1103/PhysRevLett.106.026101 | DOI Listing |
Sci Rep
January 2025
School of Civil and Hydraulic Engineering, Chongqing University of Science and Technology, Chongqing, 401331, China.
The inhibitory potential of an alcoholic extract derived from Canarium strictum leaves (CSL) was evaluated as a corrosion inhibitor for mild steel (MS) in 15% HCl solution. Furthermore, to enhance its inhibition effectiveness, the influence of potassium iodide (KI) was also examined. The corrosion inhibition and adsorption characteristics of CSL were comprehensively analysed through weight loss measurement, electrochemical impedance measurement (EIS), potentiodynamic polarization (PP), UV-visible spectroscopy, Fourier transform infrared spectroscopy (FTIR), atomic force microscopy (AFM), scanning electron microscopy and energy dispersive spectroscopy (SEM-EDS).
View Article and Find Full Text PDFCommun Chem
January 2025
Institute of Physics, Albert-Ludwig-University of Freiburg, Freiburg, Germany.
The interplay between attractive London dispersion forces and steric effects due to repulsive forces resulting from the Pauli principle often determines the geometry and stability of nanostructures. Aromatic polyimides (PI) and carbon nanotubes (CNT) were chosen as building blocks as two components in the hetero delocalized electron nanostructures. Two PIs, having the same diamine part and different linkage substituents between two phenyl rings of dianhydride part, one linked with ether bond (C-O-C) (OPI), the other with C-(CF3)2 (FPI), were investigated.
View Article and Find Full Text PDFJ Cardiothorac Surg
January 2025
Department of Cardiology, Fujian Medical University Union Hospital, Fujian Heart Medical Center, Fujian Institute of Coronary Heart Disease, Fujian Clinical Medical Research Center for Heart and Macrovascular Disease, Fuzhou, 350001, China.
Objective: The objective of this study is to assess the predictive utility of perioperative P-wave parameters in patients with paroxysmal atrial fibrillation (PAF) undergoing catheter ablation, and to develop a predictive model using these parameters.
Methods: A total of 213 patients with PAF undergoing catheter ablation were retrospectively analyzed. P-wave parameters were measured within 3 days preoperatively and on the day postoperatively to determine their predictive significance for postoperative PAF recurrence.
Bioinformatics
January 2025
Department of Plant Biotechnology and Bioinformatics, Ghent University, Ghent, 9052, Belgium.
Summary: Gene and genome duplications are major evolutionary forces that shape the diversity and complexity of life. However, different duplication modes have distinct impacts on gene function, expression, and regulation. Existing tools for identifying and classifying duplicated genes are either outdated or not user-friendly.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
Institute of Bioproducts and Paper Technology, Graz University of Technologyy, Inffeldgasse 23, 8010 Graz, Austria.
The mechanical properties of metal-organic frameworks (MOFs) are of high fundamental and practical relevance. A particularly intriguing technique for determining anisotropic elastic tensors is Brillouin scattering, which so far has rarely been used for highly complex materials like MOFs. In the present contribution, we apply this technique to study a newly synthesized MOF-type material, referred to as GUT2.
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