Practical benefits for the separation process of drying that can be realized from novel multiscale modeling procedures that utilize the scientific information and results obtained from molecular dynamics modeling and simulation studies

• Published in: Drying technology 2016-11, Vol.34 (15), p.1753-1757
• Main Authors: Liapis, Athanasios I., Wang, Jee-Ching, Bruttini, Roberto
• Format: Article
• Language: English
• Subjects: Computer simulation; Drying; Drying agents; Dynamical systems; Effective medium approximation theory; experimental data for the characterization of the pore structure of porous media; Heats (energies); macroscopic continuum models (Euler physics of continua); Mathematical models; Modelling; Molecular dynamics; molecular dynamics modeling and simulations; Monte Carlo modeling and simulations; pore network theory; Porosity; Porous media; Simulation
• ISSN: 0737-3937; 1532-2300
• DOI: 10.1080/07373937.2016.1227990

Novel multiscale modeling procedures are constructed and presented that use the scientific information and results determined from microscopic molecular dynamics (MD) modeling and simulation studies to calculate local effective values for the parameters that characterize the heat and mass transfer mechanisms of dynamic macroscopic continuum models (Euler physics of continua) that are used in practice to describe and predict the dynamic behavior of large scale in time and space (e.g., industrial scale), separation (e.g., drying; adsorption), and chemical and biochemical reaction engineering (e.g., chemical catalysis; biocatalysis; immobilized cell bioreactor systems) processes involving porous media whose pore structure is formed either by a solid rigid matter or by a solid soft matter. Furthermore, the results determined from MD modeling and simulation studies with regard to the energies of interaction between the molecules of the different species of the porous media during the time evolution (time varying) of the drying process can be used to design a time optimally controlled heat input system that could appropriately and accurately supply at any time during drying the amount of heat necessary to provide a desired drying rate with respect to both free and bound water and to satisfy the constraints that safeguard the quality properties of the product.