Molecular Simulations of Food Biotribology

"The project will involve applying molecular dynamics simulations to study food biotribology inside the mouth. This is important because friction and lubrication play a crucial role in determining the sensory attributes and perceived quality of food products. Coarse-grained molecular models of biological surfaces in the mouth (e.g., tongue, palate, and teeth), saliva (water, electrolytes, and mucus), and specific food components (e.g., proteins, lipids, and carbohydrates) will be developed. These models will then be used in non-equilibrium molecular dynamics (NEMD) simulations to study the rheology and friction of food components under physiological conditions representative of chewing and swallowing. We will incorporate information from the molecular simulations into larger-scale models, such as the finite element method (FEM). The developed models will be validated against experiments to measure the wettability and friction of food formulations using biomimetic surfaces.

The proposed project will contribute to the fundamental understanding of food biotribology, addressing key challenges in food science and technology. By elucidating the molecular basis of sensory perception and mouthfeel, the findings will facilitate the design of healthier, more appealing food products with enhanced nutritional value and consumer acceptance. Furthermore, the insights gained from this project can be extended to other applications, such as oral medicines and protein shakes, where biotribological interactions inside the mouth also play a crucial role in product performance and consumer satisfaction."