All homogeneous sphere packings and all interpenetrating sphere packings were derived that refer to the 6 invariant and the 11 univariant lattice complexes belonging to the orthorhombic crystal system. In total, sphere packings of 38 types have been found. Only for 17 types is the maximal inherent symmetry of their sphere packings orthorhombic. By means of a number of examples, the applicability of sphere packings for the comparison and description of simple crystal structures is demonstrated.
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http://dx.doi.org/10.1107/S0108767306028704 | DOI Listing |
Sci Rep
January 2025
Faculty of Civil Engineering and Geosciences, Delft University of Technology, 2628 CD, Delft, The Netherlands.
Laboratory experiments were performed to investigate the attenuation of progressive deep-water waves by a mono-layer of loose- and close-packed floating spheres. We measured the decay distance of waves having different incident wave frequency and steepness. The attenuation of waves was strong if the surface concentration of particles was close-packed, with the decay distance being shorter for incident waves with higher frequency and steepness.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Sino-Finland Joint AI Laboratory for Child Health of Zhejiang Province, Hangzhou 310052, China.
PACKMOL is a widely utilized molecular modeling tool within the computational chemistry community. However, its tremendous advantages have been impeded by the longstanding lack of a robust open-source graphical user interface (GUI) that integrates parameter settings with the visualization of molecular and geometric constraints. To address this limitation, we have developed PACKMOL-GUI, a VMD plugin that leverages the dynamic extensibility of the Tcl/Tk toolkit.
View Article and Find Full Text PDFCatal Sci Technol
December 2024
Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern Freiestrasse 3 3012 Bern Switzerland
Even though α-arylation of ketones is attractive for direct C-H functionalization of organic substrates, the method largely relies on phosphine-ligated palladium complexes. Only recently, efforts have focused on developing nitrogen-based ligands as a more sustainable alternative to phosphines, with pyridine-functionalized pyridinium amidate (pyr-PYA) ,'-bidentate ligands displaying good selectivity and activity. Here, we report on a second generation set of catalyst precursors that feature a 5-membered N-heterocycle instead of a pyridine as chelating unit of the PYA ligand to provide less steric congestion for the rate-limiting transmetalation of the enolate.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study (NZIAS), Massey University Albany, Private Bag 102904, Auckland 0745, New Zealand.
The theory of periodic Barlow multi-lattices (X1X2…XN)∞ with Xi ∈ {A, B, C} and Xi ≠ Xi+1 of stacked two-dimensional hexagonal close-packed layers is presented and used to derive exact lattice sum expressions in terms of fast converging Bessel function expansions for inverse power potentials. We describe in detail the mathematical properties of Barlow sphere packings and demonstrate that only two basic lattice sums are required to describe all periodic packings. For the sticky hard-sphere model with an attractive inverse power law potential, we find a linear correlation between the cohesive energies of different Barlow packings and the face-centered cubic packing fraction.
View Article and Find Full Text PDFFood Chem
December 2024
Department of Nutrition and Food Hygiene, School of Public Health, Tianjin Medical University, 300070 Tianjin, People's Republic of China; Tianjin Key Laboratory of Environment, Nutrition and Public Health, Center for International Collaborative Research on Environment, Nutrition and Public Health, Tianjin Medical University, Tianjin, People's Republic of China. Electronic address:
A novel biomimetic molecular imprinted polymer chip with fluorescence (FL) and structural (STR) states, inspired by color patterns of chameleon skin, is fabricated for detecting diethylstilbestrol (DES). The chip features a regularly structured, non-closed-packed (NCP) colloidal photonic crystal (CPC) lattice made monodisperse MIP spheres containing fluorescence poly ionic liquid (FPIL) pigments. The FL color originates from FPIL pigments and is further enhanced by the Purcell effect, while the STR color results from the periodic arrangement of the NCP CPC structure.
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