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1. The Influence of Crystal Shape and Ordering on the Mechanical Response of a Mush during Strain

   Carrara, A; Bergantz, G; Cantor, D; Breard, E (December 2021, American Geophysical Union)

   none (Ed.)

   The mechanical behavior of crystal-rich mush controls the dynamics and evolution of magma bodies but is poorly understood, . The presence of a semi-rigid contact network in the crystal phase greatly affects the rheology of mush but the contributions of crystal shape to the force, contact and shape fabric remains poorly characterized. This in turn influences the transmission of stress in the mush, the packing stiffness, and the volume fraction at jamming. It is also unclear whether the total amount of deformation of a mush can be quantitatively determined from the shape preferred orientation of the crystals. We performed 3D numerical simulations using a coupled computational fluid dynamics and discrete element method to illuminate the dynamic states of non-spherical crystals in a viscous melt. Simulations consisted of the simple shear of a mush under a constant pressure upper boundary. Crystals are represented by elongated cuboids having an aspect ratio of four. Our results differ from those obtained with smooth spheres and shed light on the influence of the crystal shape and orientation fabric on the mechanical properties of a mush. We found two distinct behaviors associated with the transient and steady-state, however at all times strain is nonaffine. During the transient, the strain is accommodated by the emergence of multiple shear bands and tends to concentrate on a single one. The shear bands emerge because of steric blocking and space limitations preventing the rotation of elongated particles, generating the local and temporary jamming of the crystal network. On the contrary, in the residual and steady-state, the strain is accommodated by one main shear band. The analysis of the orientation of the crystals shows that the deformation of the mush tends to increase the foliation of the crystals more than their alignment. 

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2. The role of deformability in determining the structural and mechanical properties of bubbles and emulsions

   https://doi.org/10.1039/C9SM00775J  

   Boromand, Arman; Signoriello, Alexandra; Lowensohn, Janna; Orellana, Carlos S.; Weeks, Eric R; Ye, Fangfu; Shattuck, Mark; O'Hern, Corey (January 2019, Soft Matter)

   We perform computational studies of jammed particle packings in two dimensions undergoing isotropic compression using the well-characterized soft particle (SP) model and deformable particle (DP) model that we developed for bubbles and emulsions. In the SP model, circular particles are allowed to overlap, generating purely repulsive forces. In the DP model, particles minimize their perimeter, while deforming at the fixed area to avoid overlap during compression. We compare the structural and mechanical properties of jammed packings generated using the SP and DP models as a function of the packing fraction ρ, instead of the reduced number density φ. We show that near jamming onset the excess contact number Δz=z-z J and shear modulus G scale as Δρ 0.5 in the large system limit for both models, where Δρ=ρ-ρ J and z J ≈4 and ρ J ≈0.842 are the values at jamming onset. Δz and G for the SP and DP models begin to differ for ρ≥0.88. In this regime, Δz∼G can be described by a sum of two power-laws in Δρ, i.e. Δz∼G∼C 0 Δρ 0.5 +C 1 Δρ 1.0 to lowest order. We show that the ratio C 1 /C 0 is much larger for the DP model compared to that for the SP model. We also characterize the void space in jammed packings as a function of ρ. We find that the DP model can describe the formation of Plateau borders as ρ→1.0. We further show that the results for z and the shape factor A versus ρ for the DP model agree with recent experimental studies of foams and emulsions. 

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3. Defect structure and percolation in the packing of bidispersed particles on a sphere

   https://doi.org/10.1039/c7sm00179g  

   Mascioli, Andrew M.; Burke, Christopher J.; Giso, Mathew Q.; Atherton, Timothy J. (January 2017, Soft Matter)

   We study packings of bidispersed spherical particles on a spherical surface. The presence of curvature necessitates defects even for monodispersed particles; bidispersity either leads to a more disordered packing for nearly equal radii, or a higher fill fraction when the smaller particles are accommodated in the interstices of the larger spheres. Variation in the packing fraction is explained by a percolation transition, as chains of defects or scars previously discovered in the monodispersed case grow and eventually disconnect the neighbor graph. 

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4. Impacts of packed bed polydispersity and deformation on fine particle transport

   https://doi.org/10.1002/aic.18499  

   Vyas, Dhairya_R; Gao, Song; Umbanhowar, Paul_B; Ottino, Julio_M; Lueptow, Richard_M (June 2024, AIChE Journal)

   Abstract Static granular packings play a central role in numerous industrial applications and natural settings. In these situations, fluid or fine particle flow through a bed of static particles is heavily influenced by the narrowest passage connecting the pores of the packing, commonly referred to as pore throats, or constrictions. Existing studies predominantly assume monodisperse rigid particles, but this is an oversimplification of the problem. In this work, we illustrate the connection between pore throat size, polydispersity, and particle deformation in a packed bed of spherical particles. Simple analytical expressions are provided to link these properties of the packing, followed by examples from Discrete Element Method (DEM) simulations of fine particle percolation demonstrating the impact of polydispersity and particle deformation. Our intent is to emphasize the substantial impact of polydispersity and particle deformation on constriction size, underscoring the importance of accounting for these effects in particle transport in granular packings. 

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5. A novel all-nitrogen molecular crystal N ₁₆ as a promising high-energy-density material

   https://doi.org/10.1039/D2DT00820C  

   Zhao, Lei; Liu, Shijie; Chen, Yuanzheng; Yi, Wencai; Khodagholian, Darlar; Gu, Fenglong; Kelson, Eric; Zheng, Yonghao; Liu, Bingbing; Miao, Mao-sheng (June 2022, Dalton Transactions)

   All-nitrogen solids, if successfully synthesized, are ideal high-energy-density materials because they store a great amount of energy and produce only harmless N 2 gas upon decomposition. Currently, the only method to obtain all-nitrogen solids is to apply high pressure to N 2 crystals. However, products such as cg-N tend to decompose upon releasing the pressure. Compared to covalent solids, molecular crystals are more likely to remain stable during decompression because they can relax the strain by increasing the intermolecular distances. The challenge of such a route is to find a molecular crystal that can attain a favorable phase under elevated pressure. In this work, we show, by designing a novel N 16 molecule (tripentazolylamine) and examining its crystal structures under a series of pressures, that the aromatic units and high molecular symmetry are the key factors to achieving an all-nitrogen molecular crystal. Density functional calculations and structural studies reveal that this new all-nitrogen molecular crystal exhibits a particularly slow enthalpy increase with pressure due to the highly efficient crystal packing of its highly symmetric molecules. Vibration mode calculations and molecular dynamics (MD) simulations show that N 16 crystals are metastable at ambient pressure and could remain inactive up to 400 K. The initial reaction steps of the decomposition are calculated by following the pathway of the concerted excision of N 2 from the N 5 group as revealed by the MD simulations. 

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