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Beyond the standard two-film theory: Computational fluid dynamics simulations for carbon dioxide capture in a wetted wall column
The standard two-film theory (STFT) is a diffusion-based mechanism that can be used to describe gas mass transfer across liquid film. Fundamental assumptions of the STFT impose serious limitations on its ability to predict mass transfer coefficients. To better understand gas absorption across liquid film in practical situations, a multiphase computational fluid dynamics (CFD) model fully equipped with mass transport and chemistry capabilities has been developed for solvent-based carbon dioxide (CO2) capture to predict the CO2 mass transfer coefficient in a wetted wall column. The hydrodynamics is modeled using a volume of fluid method, and the diffusive and reactive mass transfer between the two phases is modeled by adopting a one-fluid formulation. We demonstrate that the proposed CFD model can naturally account for the influence of many important factors on the overall mass transfer that cannot be quantitatively explained by the STFT, such as the local variation in fluid velocities and properties, flow instabilities, and complex geometries. The CFD model also can predict the local mass transfer coefficient variation along the column height, which the STFT typically does not consider.
Direct numerical simulation of a high-pressure turbulent reacting temporal mixing layer
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Mesoscale simulations of radiation damage effects in Materials: A SEAKMC perspective
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Lattice Boltzmann simulation of pressure-driven two-phase flows in capillary tube and porous medium
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High-order adaptive arbitrary-Lagrangian–Eulerian (ALE) simulations of solidification
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Multiscale-optimized plasma turbulence simulation on petascale architectures
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Output-based adaptive aerodynamic simulations using convolutional neural networks
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Oxidative dehydrogenation of ethane under a cyclic redox scheme – Process simulations and analysis
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Dissolved organic matter reduces CuO nanoparticle toxicity to duckweed in simulated natural systems
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Methodological factors influencing inhalation bioaccessibility of metal(loid)s in PM2.5 using simulated lung fluid
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Molecular dynamics simulations of zinc oxide solubility: From bulk down to nanoparticles
The solubility of metal oxides is one of the key descriptors for the evaluation of their potential toxic effects, both in the bulk form and in nanoparticulated aggregates. Current work presents a new methodology for the in silico assessment of the solubility of metal oxides, which is demonstrated using a well-studied system, ZnO. The calculation of the solubility is based on statistical thermodynamics tools combined with Density Functional Tight Binding theory for the evaluation of the free energy exchange during the dissolution process. Models of small ZnO clusters are used for describing the final dissolved material, since the complete ionic dissolution of ZnO is hindered by the formation of O2- anions in solution, which are highly unstable. Results show very good agreement between the computed solubility values and experimental data for ZnO bulk, up to 0.5 mg·L-1 and equivalents of 50 g·L-1 for the free Zn2+ cation in solution. However, the reference model for solid nanoparticles formed by free space nanoparticles can only give a limited quantitative solubility evaluation for ZnO nanoparticles.