Multiscale simulation approach for improving hair-product formulations
A multiscale simulation framework integrating Molecular Dynamics and lattice Boltzmann methods to connect formulation chemistry with hair-scale fluid and material behavior. The approach uses MD to parameterize molecular properties under conditions such as temperature, shear stress, pH, and ion content, and uses lattice Boltzmann to model coarse-grained dynamics that relate to consumer-perceived properties like rheology and wettability. Validation is reported via laboratory experiments, with further expansion to additional physical scenarios described as future work.
Overview
A multiscale simulation approach to improve hair-product formulations. The method integrates Molecular Dynamics (MD) for chemical specificity and lattice Boltzmann (LB) for fluid dynamics, aiming to link formulation chemistry changes with perceptible consumer benefits and enhanced functionality. This approach reduces reliance on experimental trial-and-error by providing a mechanistic understanding intended to support rational formulation design.
Technical specifications
Key features:
- Utilizes Molecular Dynamics to determine molecular parameters as functions of temperature, shear stress, pH, and ion content, reflecting real-world conditions such as washing and styling.
- Employs lattice Boltzmann methods to incorporate coarse-grained molecular details and capture hair dynamics at larger scales, correlating with consumer-perceived properties such as rheology and wettability.
- Validation through experiments is described as aligning the simulations with real-world systems.
Technology readiness level
This methodology is currently at Technology Readiness Level 4, indicating validation in a laboratory environment. Future work will expand its application to various physical scenarios, contingent on additional support and input.
About University of Edinburgh
The University of Edinburgh is a comprehensive, research‑intensive public university in Scotland’s capital. Industry engages through co‑located facilities and innovation hubs that bring companies into the university ecosystem, including the Bayes Centre for data and AI and the Usher Institute at the Edinburgh BioQuarter. Integration with NHS Lothian at BioQuarter places hospital care, clinics and university research on a single site to speed clinical studies and translation. Research is supported by competitive UK government funding via UKRI and Innovate UK, alongside major charitable funders such as Wellcome. A dedicated technology transfer company, Edinburgh Innovations, streamlines access to expertise, IP management, licensing and venture creation.
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