The concept of "random loose packing" (RLP) has evolved through extensive study of loose packings of spheres, which has resulted in an accepted definition as the loosest packing that can be obtained by pouring grains. We extend this consideration to packings of nonspherical grains (ellipsoids) formed by slow settling in a viscous liquid, and perform a detailed analysis of the structural properties of the resulting packings. We find that as in the case of spheres the loosest ellipsoid packings are generated for grains with high interparticle friction. However, unlike spheres, these packings cannot be considered random as they have a significant degree of orientational ordering that increases with the grain's aspect ratio. This demonstrates that applying sedimentation or pouring techniques that have become part of the commonly held definition of RLP, will not generate random packings of ellipsoids. The consequences for the accepted definition of RLP and its applicability to nonspherical grains is discussed.
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http://dx.doi.org/10.1103/PhysRevE.83.051305 | DOI Listing |
J Chem Phys
August 2024
Department of Chemical and Biological Engineering, University of Wisconsin, Madison, Wisconsin 53706, USA.
Physics-based, atom-centered machine learning (ML) representations have been instrumental to the effective integration of ML within the atomistic simulation community. Many of these representations build off the idea of atoms as having spherical, or isotropic, interactions. In many communities, there is often a need to represent groups of atoms, either to increase the computational efficiency of simulation via coarse-graining or to understand molecular influences on system behavior.
View Article and Find Full Text PDFPhys Rev Lett
August 2024
Institute for Solid State Physics and Optics, HUN-REN Wigner Research Centre for Physics, P.O. Box 49, H-1525 Budapest, Hungary.
The flow rate of a granulate out of a cylindrical container is studied as a function of particle shape for flat and elongated ellipsoids experimentally and numerically. We find a nonmonotonic dependence of the flow rate on the grain aspect ratio a/b. Starting from spheres the flow rate grows and has two maxima around the aspect ratios of a/b≈0.
View Article and Find Full Text PDFJ Chem Theory Comput
April 2024
Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Peter-Grünberg-Str. 8, 64287 Darmstadt, Germany.
Balancing accuracy and efficiency is a common problem in molecular simulation. This tradeoff is evident in coarse-grained molecular dynamics simulation, which prioritizes efficiency, and all-atom molecular simulation, which prioritizes accuracy. Despite continuous efforts, creating a coarse-grained model that accurately captures both the system's structure and dynamics remains elusive.
View Article and Find Full Text PDFPhys Chem Chem Phys
August 2023
Researcher of Semnan University, Semnan, 35131-19111, Iran.
Surface-active ionic liquids (SAILs) show great promise as novel green solvents due to their low vapor pressure, high thermal stability, high electrical conductivity, and bio-friendly nature to replace traditional volatile organic solvents in industrial processes. In the present work, the combination of coarse-grained (CG) molecular dynamics (MD) simulations with conductivity measurements was employed to explain the correlation between the micelle morphology and physicochemical and thermodynamic properties of self-assembly. A homologous series of SAIL molecules, 1--alkyl-3-methylimidazolium bromide [Cmim][Br] ( = 4, 6, 8, 10, and 12), were chosen at various concentrations to shed light on this issue.
View Article and Find Full Text PDFBMC Bioinformatics
July 2023
Integrative Biology Program, Institute of Biomedical Sciences, Facultad de Medicina, Universidad de Chile, Santiago, Chile.
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