Modelling consortium for chemistry of indoor environments (MOCCIE): Integrating chemical processes from molecular to room scales

Manabu Shiraiwa, Nicola Carslaw, Douglas J. Tobias, Michael S. Waring, Donghyun Rim, Glenn Morrison, Pascale S.J. Lakey, Magdalena Kruza, Michael Von Domaros, Bryan E. Cummings, Youngbo Won

Research output: Contribution to journalReview article

Abstract

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.

Original languageEnglish (US)
Pages (from-to)1240-1254
Number of pages15
JournalEnvironmental Science: Processes and Impacts
Volume21
Issue number8
DOIs
StatePublished - Aug 1 2019

Fingerprint

Chemical Phenomena
Ozone
chemical process
Aerosols
Gases
Hydrodynamics
Molecular Dynamics Simulation
ozone
modeling
Computer simulation
partitioning
Organic Chemistry
Molecular dynamics
aerosol
mass transport
Chemical Models
Squalene
computational fluid dynamics
Skin
Computational fluid dynamics

All Science Journal Classification (ASJC) codes

  • Environmental Chemistry
  • Public Health, Environmental and Occupational Health
  • Management, Monitoring, Policy and Law

Cite this

Shiraiwa, Manabu ; Carslaw, Nicola ; Tobias, Douglas J. ; Waring, Michael S. ; Rim, Donghyun ; Morrison, Glenn ; Lakey, Pascale S.J. ; Kruza, Magdalena ; Von Domaros, Michael ; Cummings, Bryan E. ; Won, Youngbo. / Modelling consortium for chemistry of indoor environments (MOCCIE) : Integrating chemical processes from molecular to room scales. In: Environmental Science: Processes and Impacts. 2019 ; Vol. 21, No. 8. pp. 1240-1254.
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Shiraiwa, M, Carslaw, N, Tobias, DJ, Waring, MS, Rim, D, Morrison, G, Lakey, PSJ, Kruza, M, Von Domaros, M, Cummings, BE & Won, Y 2019, 'Modelling consortium for chemistry of indoor environments (MOCCIE): Integrating chemical processes from molecular to room scales', Environmental Science: Processes and Impacts, vol. 21, no. 8, pp. 1240-1254. https://doi.org/10.1039/c9em00123a

Modelling consortium for chemistry of indoor environments (MOCCIE) : Integrating chemical processes from molecular to room scales. / Shiraiwa, Manabu; Carslaw, Nicola; Tobias, Douglas J.; Waring, Michael S.; Rim, Donghyun; Morrison, Glenn; Lakey, Pascale S.J.; Kruza, Magdalena; Von Domaros, Michael; Cummings, Bryan E.; Won, Youngbo.

In: Environmental Science: Processes and Impacts, Vol. 21, No. 8, 01.08.2019, p. 1240-1254.

Research output: Contribution to journalReview article

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

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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.

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