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Rigid Body Dynamics Algorithm for Modeling Random Packing Structures of Nonspherical and Nonconvex Pellets.

ABSTRACT: Despite the common use of nonspherical catalyst pellets in chemical engineering applications, the packing structures of such pellets have not been as systematically studied and characterized as spherical packings. We propose a packing algorithm based on rigid body dynamics to simulate packing of nonspherical and possibly nonconvex pellets. The algorithm exerts a hard-body approach to model collision phenomena. The novelty is that the transition between moving and resting particles is controlled by a cutoff on the relative contact velocities, instead of artificially damping linear and angular velocities to stabilize the algorithm. The algorithm is used to synthesize packings of spheres, cylinders, and Raschig rings with tube-to-pellet diameter ratios 3-9.16. The packings are validated in terms of bulk porosity and radial void fraction distribution, finding satisfactory agreement with literature data. Denser packing structures are generated with high restitution coefficients and low friction coefficients. The confining tube walls play an important role, with highly fluctuating bulk porosities in narrow tubes.

SUBMITTER: Moghaddam EM

PROVIDER: S-EPMC6237547 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature

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Rigid Body Dynamics Algorithm for Modeling Random Packing Structures of Nonspherical and Nonconvex Pellets.

Moghaddam Elyas M EM Foumeny Esmail A EA Stankiewicz Andrzej I AI Padding Johan T JT

Industrial & engineering chemistry research 20181011 44

Despite the common use of nonspherical catalyst pellets in chemical engineering applications, the packing structures of such pellets have not been as systematically studied and characterized as spherical packings. We propose a packing algorithm based on rigid body dynamics to simulate packing of nonspherical and possibly nonconvex pellets. The algorithm exerts a hard-body approach to model collision phenomena. The novelty is that the transition between moving and resting particles is controlled ...[more]

PMID: 30449949

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Project description:Molecular simulations have the potential to advance the understanding of how the structure of organic materials can be engineered through the choice of chemical components but are limited by computational costs. The computational costs can be significantly lowered through the use of modeling approximations that capture the relevant features of a system, while lowering algorithmic complexity or by decreasing the degrees of freedom that must be integrated. Such methods include coarse-graining techniques, approximating long-range electrostatics with short-range potentials, and the use of rigid bodies to replace flexible bonded constraints between atoms. To understand whether and to what degree these techniques can be leveraged to enhance the understanding of planar organic molecules, we investigate the morphologies predicted by molecular dynamic simulations using simplified molecular models of perylene and perylothiophene. Approximately, 10 000 wall-clock hours of graphics processing unit-accelerated simulations are performed using both rigid and flexible models to test their efficiency and predictive capability with the two chemistries. We characterize the 1191 resulting morphologies using simulated X-ray diffraction and cluster analysis to distinguish structural transitions, summarized by four phase diagrams. We find that the morphologies generated by the rigid model of perylene and perylothiophene match with those generated by the flexible model. We find that ordered, hexagonally packed columnar phases are thermodynamically favored over a wide range of densities and temperatures for both molecules, in qualitative agreement with experiments. Furthermore, we find the rigid model to be more computationally efficient for both molecules, providing more samples per second and shorter times to equilibrium. Owing to the structural accuracy and improved computational efficiency of modeling polyaromatic groups as rigid bodies, we recommend this modeling choice for enhancing the sampling in polyaromatic molecular simulations.

Dataset Information

Rigid Body Dynamics Algorithm for Modeling Random Packing Structures of Nonspherical and Nonconvex Pellets.

Publications

Rigid Body Dynamics Algorithm for Modeling Random Packing Structures of Nonspherical and Nonconvex Pellets.

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