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


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.


Chemical and Biochemical Engineering

Keywords and Phrases

Biological Water Treatment; Bioreactors; Catalysis; Cell Culture; Cell Engineering; Continuum Mechanics; Dynamics; Mass Transfer; Molecular Dynamics; Monte Carlo Methods; Pore Structure; Porous Materials; Product Design; Reaction Kinetics; Rigid Structures; Biochemical Reactions; Continuum Model; Effective Medium Approximation; Heat and Mass Transfer; Model and Simulation; Molecular Dynamics Modeling; Monte Carlo Model; Scientific Information; Drying; Effective Medium Approximation Theory; Experimental Data for the Characterization of the Pore Structure of Porous Media; Macroscopic Continuum Models (Euler Physics of Continua); Molecular Dynamics Modeling and Simulations; Monte Carlo Modeling and Simulations; Pore Network Theory

International Standard Serial Number (ISSN)

0737-3937; 1532-2300

Document Type

Article - Journal

Document Version


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© 2016 Taylor & Francis, All rights reserved.

Publication Date

01 Nov 2016