Molecular Simulations of Indoor Air Chemistry

• Applicant: Dr. Michael von Domaros
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry
• Term: from 2018 to 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 409294855

Citizens of industrial nations spend up to 90% of their time in indoor environments, where they are exposed to a myriad of indoor air pollutants (such as ozone or volatile organic compounds) that are known to have deleterious impact on human health and well-being. Computational models have been developed to gain better understanding and to quantify indoor air chemistry, but they rely on questionable estimates of key parameters describing the mass transfer (accommodation, desorption, and diffusion). These shortcomings restrict the role of computational models in health risk identification. The urgent need for molecular insight into such processes has been realized by the indoor air chemistry community and shall be provided by the molecular modeling and simulation efforts performed herein. Focus is set on chemical transport processes at relevant indoor surfaces, notably human skin, which is a major indoor ozone sink, silica (a proxy for glass surfaces), titanium dioxide (a proxy for paints), and gypsum (a proxy for drywall).During the project, realistic surface models will be applied, developed, and combined with advanced molecular dynamics simulation methods and analysis techniques. This includes the development of atomistic representations of human skin oils and lipid matrices that reflect the complex composition of these systems, as well as the application and extension of sophisticated diffusion models for the calculation of membrane permeabilities.The proposed research measures will shed light on microscopic transport mechanisms and yield quantitative information about associated parameters. Through several collaborations, results can be directly implemented into hierarchically higher computational models and will aid in the interpretation of experimental results.

• DFG Programme: Research Fellowships
• International Connection: USA
• Host: Professor Douglas J. Tobias