Modeling in food across the scales: towards a universal mass transfer simulator of small molecules in food

Abstract

Abstract Multiscale modeling in food is the cutting-edge strategy to revisit food structure and food composition to meet specific targets such as bioavailability, oral perception, or to evaluate the contamination of food by chemicals. A special implementation of Langevin dynamics is proposed to describe mass transfer in structured food. The concepts of random walks over discrete times and physicochemical interactions are connected via an exact solution of the Fokker–Planck equation across interfaces. The methodology is illustrated on the calculation of effective diffusivities of small solutes in emulsions in relationship with their polydispersity, the volume fraction of dispersed phase d = [0.1, 0.4], the ratio of diffusion coefficients between the two phases, r D = [10−2, 102], and the partition coefficients between the continuous and disperse phases, K = [10−2, + ∞[. Simulated diffusion paths are detailed in 2D emulsions and the effective diffusivities compared with the core–shell model of Kalnin and Kotomin (J Phys A Math Gen 31(35):7227–7234, 1998). The same effects are finally tabulated for 3D emulsions covering the full range of food applications. The methodology is comprehensive enough to enable various extensions such as chemisorption, adsorption in the surfactant layer, local flows, flocculation/creaming.

Keywords

• Multiscale modeling
• Simulation
• Langevin dynamics
• Mathematical homogenization
• Diffusion coefficient
• Emulsion