TY - JOUR
T1 - Modelling consortium for chemistry of indoor environments (MOCCIE)
T2 - Integrating chemical processes from molecular to room scales
AU - Shiraiwa, Manabu
AU - Carslaw, Nicola
AU - Tobias, Douglas J.
AU - Waring, Michael S.
AU - Rim, Donghyun
AU - Morrison, Glenn
AU - Lakey, Pascale S.J.
AU - Kruza, Magdalena
AU - Von Domaros, Michael
AU - Cummings, Bryan E.
AU - Won, Youngbo
N1 - Funding Information:
We are grateful to Dr Paula Olsiewski and the Alfred P. Sloan Foundation for providing us an opportunity and funding to work on this project (No. G-2017-9796). We thank Vicki Grass-ian, Jon Abbatt, and Ray Wells for close interactions and collaborations with MOCCIE. DJT acknowledges Krista Parry and Saleh Riahi for their contributions to the project. MvD is supported by a postdoctoral fellowship from the Deutsche Forschungsgemeinscha (DFG, German Research Foundation, No. 409294855).
Funding Information:
We are grateful to Dr Paula Olsiewski and the Alfred P. Sloan Foundation for providing us an opportunity and funding to work on this project (No. G-2017-9796). We thank Vicki Grassian, Jon Abbatt, and Ray Wells for close interactions and collaborations with MOCCIE. DJT acknowledges Krista Parry and Saleh Riahi for their contributions to the project. MvD is supported by a postdoctoral fellowship from the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation, No. 409294855).
Publisher Copyright:
© 2019 The Royal Society of Chemistry.
PY - 2019/8
Y1 - 2019/8
N2 - We report on the development of a modelling consortium for chemistry in indoor environments that connects models over a range of spatial and temporal scales, from molecular to room scales and from sub-nanosecond to days, respectively. Our modeling approaches include molecular dynamics (MD) simulations, kinetic process modeling, gas-phase chemistry modeling, organic aerosol modeling, and computational fluid dynamics (CFD) simulations. These models are applied to investigate ozone reactions with skin and clothing, oxidation of volatile organic compounds and formation of secondary organic aerosols, and mass transport and partitioning of indoor species to surfaces. MD simulations provide molecular pictures of limonene adsorption on SiO2 and ozone interactions with the skin lipid squalene, providing kinetic parameters such as surface accommodation coefficient, desorption lifetime, and bulk diffusivity. These parameters then constrain kinetic process models, which resolve mass transport and chemical reactions in gas and condensed phases for analysis of experimental data. A detailed indoor chemical box model is applied to simulate α-pinene ozonolysis with improved representation of gas-particle partitioning. Application of 2D-volatility basis set reveals that OH-induced aging sometimes drives increases in indoor organic aerosol concentrations, due to organic mass functionalization and enhanced partitioning. CFD simulations show that concentrations of ozone and primary product change near the human surface rapidly, indicating non-uniform spatial distributions from the occupant surface to ambient air, while secondary ozone product is relatively well-mixed throughout the room. This development establishes a framework to integrate different modeling tools and experimental measurements, opening up an avenue for development of comprehensive and integrated models with representations of various chemistry in indoor environments.
AB - We report on the development of a modelling consortium for chemistry in indoor environments that connects models over a range of spatial and temporal scales, from molecular to room scales and from sub-nanosecond to days, respectively. Our modeling approaches include molecular dynamics (MD) simulations, kinetic process modeling, gas-phase chemistry modeling, organic aerosol modeling, and computational fluid dynamics (CFD) simulations. These models are applied to investigate ozone reactions with skin and clothing, oxidation of volatile organic compounds and formation of secondary organic aerosols, and mass transport and partitioning of indoor species to surfaces. MD simulations provide molecular pictures of limonene adsorption on SiO2 and ozone interactions with the skin lipid squalene, providing kinetic parameters such as surface accommodation coefficient, desorption lifetime, and bulk diffusivity. These parameters then constrain kinetic process models, which resolve mass transport and chemical reactions in gas and condensed phases for analysis of experimental data. A detailed indoor chemical box model is applied to simulate α-pinene ozonolysis with improved representation of gas-particle partitioning. Application of 2D-volatility basis set reveals that OH-induced aging sometimes drives increases in indoor organic aerosol concentrations, due to organic mass functionalization and enhanced partitioning. CFD simulations show that concentrations of ozone and primary product change near the human surface rapidly, indicating non-uniform spatial distributions from the occupant surface to ambient air, while secondary ozone product is relatively well-mixed throughout the room. This development establishes a framework to integrate different modeling tools and experimental measurements, opening up an avenue for development of comprehensive and integrated models with representations of various chemistry in indoor environments.
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U2 - 10.1039/c9em00123a
DO - 10.1039/c9em00123a
M3 - Review article
C2 - 31070639
AN - SCOPUS:85070803893
SN - 2050-7887
VL - 21
SP - 1240
EP - 1254
JO - Journal of Environmental Monitoring
JF - Journal of Environmental Monitoring
IS - 8
ER -