Molecular thermodynamics for food science and engineering

• A general framework to estimate thermodynamic properties from atomistic simulations in food and packaging is presented.
• The ability of the Buff-Kirkwood theory to analyze and predict local composition effects in mixtures is highlighted.
• The prediction of excess chemical potentials is discussed with/without explicit representations of polymer entanglements.

We argue that thanks to molecular modeling approaches, many thermodynamic properties required in Food Science and Food Engineering will be calculable within a few hours from first principles in a near future. These new possibilities will enable to bridge via multiscale modeling composition, process and storage effects to reach global optimization, innovative concepts for food or its packaging. An outlook of techniques and a series of examples are given in this perspective. We emphasize solute chemical potentials in polymers, liquids and their mixtures as they cannot be understood and estimated without theory. The presented atomistic and coarse-grained methods offer a natural framework to their conceptualization in polynary systems, entangled or crosslinked homo- or heteropolymers.