Chemical multiscale thermodynamics based process control

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The fundamental thermodynamics concepts in engineering practice and/or theory are very well known and understood. However, the area of chemical process control currently does not account for the inclusion of these fundamental thermodynamics laws. The inclusion of thermodynamic concepts in modeling process dynamics, accounting for non-equilibrium thermodynamic conditions, open systems description that exchange material and energy flows between control volume and environment, and presence of complex chemical reactions, is final closure of chemical and materials process control, monitoring and design. Therefore, the novel conceptual developments that account for fundamental concepts of thermodynamic process and material properties, as well as for microscopic and/or nano scale features should be incorporated in already existing modeling settings of continuum description which is presently used in chemical and materials processing characterization. The characterization of nonequilibrium operating conditions, the notion of entropy generation for the system away from the equilibrium, thermodynamic irreversibility, coupling of the transport phenomena that account for viscosity, diffusive, heat transfer, electro-chemical phenomena and chemical reaction in the unifying and self-contained manner, induces the modeling complexities that span across different scales in modeling description. The inclusion of entropy in the dynamical setting is the most important aspect of the proposed work developments, and in particular development of entropy evolution description which is suitable for the controller and/or monitoring design. Last but not least, the modeling of chemical and materials processes that goes beyond the continuum approach requires to account for different modeling scale (mesoscopic and/or nano) and needs also to account for the conservation laws and thermodynamic governing principles. The salient nature of this setting is that different scales are coupled through the boundary conditions which are non local and in general given by measurable quantities, such that analysis and design of the process control aspects can be fully explored. The ultimate examples considered for this development account for thermal conductivity in nano-fluids where two-component heterogeneous mixture whose one-component is a generally a homogeneous matrix (water, oil, alcohols) and the second one is formed by the small fraction of nanoparticles (Ag, Al,Cu, Zn, carbon nanotubes, polymer nanoparticles), and also the issue of strong dependency of thermal conductivity of nanoparticles on the pore size will be investigated.