Multiscale modeling of skin mechanical Behavior: Effect of dehydrating agent on Collagen's mechanical properties

The dermis, second layer of human skin, is mainly responsible for mechanical response of the skin. The unique viscoelastic nature of this layer arises from the characteristic hierarchical structure of collagen at various length scales. The effect of topical formulation on skin's mechanical properties of great importance for several personal-care applications. Understanding the transport of an active ingredient across skin layer and its effects on the structure of collagen assembly is crucial for successful design of these applications. In this study, we report a multiscale modelling framework mimicking the skin's mechanical behavior. The framework captures the details from the nanoscale (tropocollagen) to microscale (fibers). At first, atomistic molecular dynamics simulations (MDS) of tropocollagen (TC) molecules of various lengths (∼100 nm) were performed to obtain the molecular modulus of TC. The stress-strain response data obtained from these simulations, were utilized in macroscopic models of fibrils and fibers. The modulus obtained from the mentioned framework was in good agreement with earlier reported experimental data. Further, we have utilized this framework to show the effect of dehydrating agent on skin's mechanical response. The hydration effect is utilized in many anti-ageing strategies to improve the overall mechanical property of skin. We showed that on incorporation of hydrating agent, the collagen structure changes significantly at molecular scale which effects the overall response of the skin at macroscopic scale. The reported multiscale framework can further be explored to gain insights into interlinked properties of collagen at much larger scales without extensive molecular simulations and detailed experiments.