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Comparative excited state dynamics of metallo meso-(4-fluoro-2,6-dimethyl-phenyl) porphyrins
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Monitoring water content dynamics of biological soil crusts
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Mutations in PBP2 from ceftriaxone-resistant Neisseria gonorrhoeae alter the dynamics of the [beta]3
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Towards a circular economy for PET bottle resin using a system dynamics inspired material flow model
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An efficient quasi-3D particle tracking-based approach for transport through fractures with application to dynamic dispersion calculation
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A coupled ordinates method for solution acceleration of rarefied gas dynamics simulations
Non-equilibrium rarefied flows are frequently encountered in a wide range of applications, including atmospheric re-entry vehicles, vacuum technology, and microscale devices. Rarefied flows at the microscale can be effectively modeled using the ellipsoidal statistical Bhatnagar–Gross–Krook (ESBGK) form of the Boltzmann kinetic equation. Numerical solutions of these equations are often based on the finite volume method (FVM) in physical space and the discrete ordinates method in velocity space. However, existing solvers use a sequential solution procedure wherein the velocity distribution functions are implicitly coupled in physical space, but are solved sequentially in velocity space. This leads to explicit coupling of the distribution function values in velocity space and slows down convergence in systems with low Knudsen numbers. Furthermore, this also makes it difficult to solve multiscale problems or problems in which there is a large range of Knudsen numbers. In this paper, we extend the coupled ordinates method (COMET), previously developed to study participating radiative heat transfer, to solve the ESBGK equations. In this method, at each cell in the physical domain, distribution function values for all velocity ordinates are solved simultaneously. This coupled solution is used as a relaxation sweep in a geometric multigrid method in the spatial domain. Enhancements to COMET to account for the non-linearity of the ESBGK equations, as well as the coupled implementation of boundary conditions, are presented. The methodology works well with arbitrary convex polyhedral meshes, and is shown to give significantly faster solutions than the conventional sequential solution procedure. Acceleration factors of 5–9 are obtained for low to moderate Knudsen numbers on single processor platforms.
A mass-conserving lattice Boltzmann method with dynamic grid refinement for immiscible two-phase flows
A mass-conserving lattice Boltzmann method (LBM) for multiphase flows is presented in this paper. The proposed LBM improves a previous model (Lee and Liu, 2010 [21]) in terms of mass conservation, speed-up, and efficiency, and also extends its capabilities for implementation on non-uniform grids. The presented model consists of a phase-field lattice Boltzmann equation (LBE) for tracking the interface between different fluids and a pressure-evolution LBM for recovering the hydrodynamic properties. In addition to the mass conservation property and the simplicity of the algorithm, the advantages of the current phase-field LBE are that it is an order of magnitude faster than the previous interface tracking LBE proposed by Lee and Liu (2010) [21] and it requires less memory resources for data storage. Meanwhile, the pressure-evolution LBM is equipped with a multi-relaxation-time (MRT) collision operator to facilitate attainability of small relaxation rates thereby allowing simulation of multiphase flows at higher Reynolds numbers. Additionally, we reformulate the presented MRT-LBM on nonuniform grids within an adaptive mesh refinement (AMR) framework. Various benchmark studies such as a rising bubble and a falling drop under buoyancy, droplet splashing on a wet surface, and droplet coalescence onto a fluid interface are conducted to examine the accuracy and versatility of the proposed AMR-LBM. The proposed model is further validated by comparing the results with other LB models on uniform grids. A factor of about 20 in savings of computational resources is achieved by using the proposed AMR-LBM. As a more demanding application, the Kelvin–Helmholtz instability (KHI) of a shear-layer flow is investigated for both density-matched and density-stratified binary fluids. The KHI results of the density-matched fluids are shown to be in good agreement with the benchmark AMR results based on the sharp-interface approach. When a density contrast between the two fluids exists, a typical chaotic structure in the flow field is observed at a Reynolds number of 10000, which indicates that the proposed model is a promising tool for direct numerical simulation of two-phase flows.
High order entropy conservative central schemes for wide ranges of compressible gas dynamics and MHD flows
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Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics
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Computational Fluid Dynamics-Aided Analysis of a Hydride Vapor Phase Epitaxy Reactor
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Structure, Dynamics, and Specificity of Endoglucanase D from Clostridium cellulovorans
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Revisit of Reconstituted 30-nm Nucleosome Arrays Reveals an Ensemble of Dynamic Structures
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Encoded Conformational Dynamics of the HIV Splice Site A3 Regulatory Locus: Implications for Differe
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Prediction of yield surface of single crystal copper from discrete dislocation dynamics and geometric learning
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