Multiscale Modeling of Human Skin Oil-Induced Indoor Air Chemistry: Combining Kinetic Models and Molecular Dynamics.
Multiscale Modeling of Human Skin Oil-Induced Indoor Air Chemistry: Combining Kinetic Models and Molecular Dynamics.
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DOI：
10.1021/acs.jpcb.0c02818
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发表时间：
2020-04
期刊：
影响因子：
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通讯作者：
Michael von Domaros;P. Lakey;M. Shiraiwa;D. Tobias
中科院分区：
文献类型：
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作者：
Michael von Domaros;P. Lakey;M. Shiraiwa;D. Tobias
我们进行了经典的分子动力学模拟，以量化和了解的非反应性，皮肤吸收的挥发性有机化合物臭氧分解过程中形成的人类皮肤油。我们的结果包括表面调节系数，分配常数，体扩散系数，和解吸寿命。这些参数被用来改善和约束的动力学多层模型的表面和散装化学的皮肤（KM-皮肤）。通过比较常见的输出（散装住宿系数），我们交叉验证这两种方法，从而增加了他们的预测相关的室内空气化学的信任程度。
We performed classical molecular dynamics simulations to quantify and understand the non-reactive, 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.