A general, spherical, rigid model is introduced for describing rotating and translating particles. The model contains a parameter, which we label γ, that smoothly interpolates between the smooth hard sphere (γ = 0) and rough hard sphere (γ = 1) limits. Analytic expressions for transport coefficients are determined for the general model in the low density limit and compared with those for the smooth and rough hard sphere cases. While the diffusion constant decreases monotonically on moving from the smooth to the rough sphere limits, both the viscosity and thermal conductivity first decrease and then increase, thereby producing a minimum between the two limits. This qualitative change in behaviour is new and suggests translational-rotational coupling acts to decrease the values of the transport coefficients (in contrast to the prediction from the rough sphere model). Although the model still has the (known) deficiencies of rigid models, it is more flexible than either the smooth or rough sphere model and should find use in better representing molecular behaviour. The general model provides a consistent representation of the transport coefficients because it has proper, microscopic collision dynamics obeying conservation laws for total momentum, total angular momentum, and total energy.
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http://dx.doi.org/10.1063/1.4997634 | DOI Listing |
Talanta
January 2025
Department of Chemical Engineering, Jashore University of Science and Technology, Jashore 7408, Bangladesh.
Due to the larger pore structure, the macroporous material can be used as the immobilized carrier to not only increase the enzyme loading capacity, but also facilitate the transfer of reactants and substrates. Based on this, a three-dimensional ordered macro-microporous ZIF-8 (SOM-ZIF-8) was prepared using three-dimensional ordered stacked polystyrene spheres as the hard template. The morphology and structure of SOM-ZIF-8 were characterized by scanning electron microscope (SEM), transmission electron microscope (TEM), X-ray diffraction (XRD), fourier transform infrared spectroscopy (FT-IR) and so on.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Institute for Applied Physics, University of Tübingen, Auf der Morgenstelle 10, 72076 Tübingen, Germany.
We investigate the orientational properties of a homogeneous and inhomogeneous tetrahedral four-patch fluid (Bol-Kern-Frenkel model). Using integral equations, either (i) HNC or (ii) a modified HNC scheme with a simulation input, the full orientational dependence of pair and direct correlation functions is determined. Density functionals for the inhomogeneous problem are constructed via two different methods.
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 PDFSoft Matter
January 2025
Department of Nuclear and Quantum Engineering, Korea Advanced Institute of Science and Technology, Daejeon, 34141, Republic of Korea.
Synthesizing nanoparticle superlattices (NPSLs) with different symmetries is of great interest due to their impact on the collective emergent properties and potential applications. While several parameters have been identified as determinants for forming different symmetries of NPSLs, the high core dispersity, softness, and ligand interpenetration were proposed to drive the formation of the C14 Frank-Kasper (C14) structure like MgZn-type. Here, we report that the C14 phase can be formed in highly monodisperse one-size spherical nanoparticles (NPs) by controlling the interplay among their softness and ligand grafting density.
View Article and Find Full Text PDFIperception
December 2024
Crossmodal Research Laboratory, Department of Experimental Psychology, Oxford University, Oxford, UK.
Rounded shapes are associated with softness and warmth, whereas Platonic solids are associated with hardness and coldness. We investigated the temperature-shape association through sensorial/conceptual qualities of geometric ice-like textured shapes. In Experiment 1, participants viewed symmetrical rotating 3D shapes (five Platonic solids-cube, tetrahedron, octahedron, icosahedron, dodecahedron; a star polyhedron and a sphere) and control shapes (naturalistic and angular), rating them in terms of liking, hardness, temperature, wetness, and texture.
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