Multi-scale modeling, industrial

Pil Seung Chung, Myung S. Jhon and Lorenz T. Bie er, The Holistic Strata in Multi-Scale Modeling Milo D. Meixelljr., Boyd Gochenour and Chau-Chyun Chen, Industrial Applications of Plant-Wide Equation-Oriented Process Modeling—2010... 

To meet the industrial demand for both large-scale computation and good predictability, the reasonable way out is not to simulate from the beginning of the micro-scale, but to use coarse-grid simulation with meso-scale modeling for the effects of structure. This kind of approach can be termed the "multi-scale CFD." It is entitled "multi-scale," not because the problem it solves is multi-scale, but because its meso-scale model contains multi-scale structure parameters. 

For PRE this implies the combination of several disciplines such as polymer chemistry, thermodynamics, characterization, modeling, safety, mechanics, physics, and process technology. PRE problems are often of a multi-scale and multifunctional nature to achieve a multi-objective goal. One particular feature of PRE is that the scope ranges from the micro scale on a molecular level up to the macro scale of complete industrial systems. PRE plays a crucial role in the transfer of information across the boundaries of different scale regions and to provide a comprehensive and coherent basis for the description of these processes [19]. 

In this section we demonstrate the performance of the proposed model on an industrial-scale case study. Instead of considering the full scale petrochemical network which may have limited application, we consider a special case of the integration problem. Although the proposed formulation covers the full scale refinery network and petrochemical systems, the case study will consider the integration of a petrochemical complex for the production of polyvinyl chloride (PVC) with a multi-refinery network. PVC is one of the major ethylene derivatives that has many important applications and uses, including pipe fittings, automobile bumpers, toys, bottles and many others (Rudd et al., 1981). 

Recently, the susceptibility of this ligand class to oxidation was the topic of a comprehensive study [69]. Despite their fairly electron-rich nature, these phosphines were found to be only moderately prone to oxidation, a property explained mainly by the unfavorable conformations in a transition-state model due to the interactions between an arene and the lone pair on the phosphorus. The synthesis of this ligand class was successfully scaled up to multi-hundred kilogram level, illustrating the importance of these ligands in chemical industry [70]. 

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