Chemical multiscale thermodynamics based process control

工程实践和/或理论中的基本热力学概念是非常众所周知和理解的。然而，化学过程控制领域目前还没有考虑到这些基本热力学定律。在过程动力学建模中包含热力学概念，考虑非平衡热力学条件，在控制体积和环境之间交换物质和能量流的开放系统描述，以及复杂化学反应的存在，是化学和材料过程控制，监测和设计的最终结束。因此，考虑到热力学过程和材料特性的基本概念，以及微观和/或纳米尺度特征的新概念发展应该纳入目前用于化学和材料加工表征的连续体描述的现有建模设置中。非平衡运行条件的表征、非平衡系统的熵生概念、热力学不可逆性、粘滞、扩散、传热、电化学现象和化学反应等输运现象的耦合等，导致了建模描述中跨越不同尺度的建模复杂性。在动态设置中包含熵是所提出的工作发展的最重要方面，特别是熵演化描述的发展，这适用于控制器和/或监测设计。最后但并非最不重要的是，超越连续体方法的化学和材料过程的建模需要考虑不同的建模尺度（介观和/或纳米），还需要考虑守恒定律和热力学控制原理。这种设置的突出性质是，不同的尺度通过非局部的、通常由可测量量给出的边界条件耦合在一起，从而可以充分探索过程控制方面的分析和设计。本发展考虑的最终示例考虑了纳米流体中的导热性，其中双组分非均质混合物，其中一组分通常是均匀的基质（水、油、醇），而第二组分由一小部分纳米颗粒（银、铝、铜、锌、碳纳米管、聚合物纳米颗粒）形成，并且纳米颗粒的导热性与孔径的强烈依赖性问题也将被研究。

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.