Density Functional Theory for Food Sensing: Mechanisms, Materials, and Multi-Scale Integrations.

Abstract

With the rapid development of food sensing technologies, it has become increasingly important to understand the microscopic interactions that govern sensing performance. Traditional characterization methods often struggle to resolve critical mechanisms at the molecular level including adsorption behaviors, charge-transfer pathways, and electronic-structure changes. Consequently, density functional theory (DFT) has gained prominence for providing quantum-level insights into material-analyte interactions in food sensing. While recent reviews address individual sensing modalities or material design, none provides a unified framework for food-relevant sensing types. This review analyzes DFT from both theoretical and mechanistic perspectives in food sensing. It outlines the important results obtained from DFT calculations and explores its key role in revealing sensing mechanisms of different sensing types and materials, which establishes a framework connecting quantum-level analysis with sensing performance in food systems. Furthermore, emerging hybrid strategies coupling DFT with molecular docking, molecular dynamics, and deep learning models to expand capabilities are expected to enhance predictive capability and accelerate the development of intelligent, high-performance food sensing technologies.

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