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J Phys Chem B

Title:		Multiscale Modeling of Human Skin Oil-Induced Indoor Air Chemistry: Combining Kinetic Models and Molecular Dynamics
Author(s):		von Domaros M; Lakey PSJ; Shiraiwa M; Tobias DJ;
Address:		"Department of Chemistry, University of California, Irvine, California 92697, United States"
Journal Title:		J Phys Chem B
Year:		2020
Volume:		20200427
Issue:		18
Page Number:		3836 - 3843
DOI:		10.1021/acs.jpcb.0c02818
ISSN/ISBN:		1520-5207 (Electronic) 1520-5207 (Linking)
Abstract:		"We performed classical molecular dynamics simulations to quantify and understand the nonreactive, dermal uptake of volatile organic compounds formed during the ozonolysis of human skin oils. Our results include surface accommodation coefficients, partitioning constants, bulk diffusivities, and desorption lifetimes. These parameters were used to improve and to constrain the kinetic multilayer model of the surface and bulk chemistry of skin (KM-SUB-Skin). By comparing common outputs (bulk accommodation coefficients), we cross-validate the two approaches and, thus, increase the level of trust in their predictions relevant to indoor air chemistry"
Keywords:
Notes:		"PubMed-not-MEDLINEvon Domaros, Michael Lakey, Pascale S J Shiraiwa, Manabu Tobias, Douglas J eng Research Support, Non-U.S. Gov't 2020/04/16 J Phys Chem B. 2020 May 7; 124(18):3836-3843. doi: 10.1021/acs.jpcb.0c02818. Epub 2020 Apr 27"