Abstract
This study aims to systematically evaluate and extend the validity domains of multiple mechanistic models of chemical emissions from building materials. We compare the validity domain of the analytical solution with four numerical solutions for a single layer material with one convective surface and a wide range of chemical properties, material thicknesses, and simulation time. We also develop a parsimonious simplified model, ensuring the widest possible validity domain with minimum simulation time. For diffusion coefficients lower than 10−15 m2/s, accuracy of the analytical solution requires at least 5000 positive roots. The numerical method using uneven discretization and finite difference approximation for the boundary conditions is the best numerical solution. The parsimonious combined D- and K-limited model achieves similar accuracy as the best numerical solution except slight overestimates at the interface between the D- and K-limited zones, while having simpler computations and much shorter simulation time. These models show good agreement against experimental data. This study demonstrates that the complex analytical solution can be well approximated by a simpler model with a wide validity domain, enabling the high-throughput screenings of a large number of chemical-product combinations.
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References
Aurisano N, Huang L, Milà i Canals L, Jolliet O, Fantke P (2021). Chemicals of concern in plastic toys. Environment International, 146: 106194.
Choi H, Schmidbauer N, Sundell J, Hasselgren M, Spengler J, et al. (2010). Common household chemicals and the allergy risks in pre-school age children. PLoS One, 5: e13423.
Deng B, Kim CN (2004). An analytical model for VOCs emission from dry building materials. Atmospheric Environment, 38: 1173–1180.
Deng B, Tian R, Kim CN (2007). An analytical solution for VOCs sorption on dry building materials. Heat and Mass Transfer, 43: 389–395.
Deng B, Yu B, Kim CN (2008). An analytical solution for VOCs emission from multiple sources/sinks in buildings. Chinese Science Bulletin, 53: 1100–1106.
Guo Z (2013). A framework for modelling non-steady-state concentrations of semivolatile organic compounds indoors—I: Emissions from diffusional sources and sorption by interior surfaces. Indoor and Built Environment, 22: 685–700.
Hu HP, Zhang YP, Wang XK, Little JC (2007). An analytical mass transfer model for predicting VOC emissions from multi-layered building materials with convective surfaces on both sides. International Journal of Heat and Mass Transfer, 50: 2069–2077.
Huang H, Haghighat F (2002). Modelling of volatile organic compounds emission from dry building materials. Building and Environment, 37: 1349–1360.
Huang L, Jolliet O (2016). A parsimonious model for the release of volatile organic compounds (VOCs) encapsulated in products. Atmospheric Environment, 127: 223–235.
Huang L, Ernstoff A, Fantke P, Csiszar SA, Jolliet O (2017a). A review of models for near-field exposure pathways of chemicals in consumer products. Science of the Total Environment, 574: 1182–1208.
Huang L, Fantke P, Ernstoff A, Jolliet O (2017b). A quantitative property-property relationship for the internal diffusion coefficients of organic compounds in solid materials. Indoor Air, 27: 1128–1140.
Huang L, Jolliet O (2019). A quantitative structure-property relationship (QSPR) for estimating solid material-air partition coefficients of organic compounds. Indoor Air, 29: 79–88.
Huang L, Anastas N, Egeghy P, Vallero DA, Jolliet O, et al. (2019). Integrating exposure to chemicals in building materials during use stage. The International Journal of Life Cycle Assessment, 24: 1009–1026.
Johnston CJ, Andersen RK, Toftum J, Nielsen TR (2020a). Effect of formaldehyde on ventilation rate and energy demand in Danish homes: Development of emission models and building performance simulation. Building Simulation, 13: 197–212.
Johnston CJ, Nielsen TR, Toftum J (2020b). Comparing predictions by existing explicit emission models to real world observations of formaldehyde emissions from solid materials. Building Simulation, 13: 185–195.
Kumar D, Little JC (2003). Characterizing the source/sink behavior of double-layer building materials. Atmospheric Environment, 37: 5529–5537.
Liagkouridis I, Cousins IT, Cousins AP (2014). Emissions and fate of brominated flame retardants in the indoor environment: a critical review of modelling approaches. Science of the Total Environment, 491–492: 87–99.
Liang Y, Xu Y (2015). The influence of surface sorption and air flow rate on phthalate emissions from vinyl flooring: Measurement and modeling. Atmospheric Environment, 103: 147–155.
Little JC, Hodgson AT, Gadgil AJ (1994). Modeling emissions of volatile organic compounds from new carpets. Atmospheric Environment, 28: 227–234.
Little JC, Weschler CJ, Nazaroff WW, Liu Z, Cohen Hubal EA (2012). Rapid methods to estimate potential exposure to semivolatile organic compounds in the indoor environment. Environmental Science & Technology, 46: 11171–11178.
Liu Z, Ye W, Little JC (2013). Predicting emissions of volatile and semivolatile organic compounds from building materials: a review. Building and Environment, 64: 7–25.
Liu L, Liu J, Pei J (2018). Towards a better understanding of adsorption of indoor air pollutants in porous media—From mechanistic model to molecular simulation. Building Simulation, 11: 997–1010.
Liu Z, Nicolai A, Abadie M, Qin M, Grunewald J, et al. (2020). Development of a procedure for estimating the parameters of mechanistic VOC emission source models from chamber testing data. Building Simulation, https://doi.org/10.1007/s12273-020-0616-3.
Missia DA, Demetriou E, Michael N, Tolis EI, Bartzis JG (2010). Indoor exposure from building materials: a field study. Atmospheric Environment, 44: 4388–4395.
Ruffing TC, Shi W, Brown NR, Smith PM (2011). Review of united states and international formaldehyde emission regulations for interior wood composite panels. Wood and Fiber Science, 43: 21–31.
Sadiku MNO, Obiozor CN (2000). A simple introduction to the method of lines. International Journal of Electrical Engineering Education, 37: 282–296.
Saltelli A, Ratto M, Andres T, Campolongo F, Cariboni J, et al. (2008). Global Sensitivity Analysis: The Primer. Chichester, UK: John Wiley & Sons
Spengler JD, Chen Q (2000). Indoor air quality factors in designing a healthy building. Annual Review of Energy and the Environment, 25: 567–600.
Wallace LA, Pellizzari E, Leaderer B, Zelon H, Sheldon L (1987). Emissions of volatile organic compounds from building materials and consumer products. Atmospheric Environment (1967), 21: 385–393.
Wang X, Zhang Y, Zhao R (2006). Study on characteristics of double surface VOC emissions from dry flat-plate building materials. Chinese Science Bulletin, 51: 2287–2293.
Wang X, Zhang Y (2011). General analytical mass transfer model for VOC emissions from multi-layer dry building materials with internal chemical reactions. Chinese Science Bulletin, 56: 222–228.
Weschler CJ (2009). Changes in indoor pollutants since the 1950s. Atmospheric Environment, 43: 153–169.
Xu Y, Zhang Y (2003). An improved mass transfer based model for analyzing VOC emissions from building materials. Atmospheric Environment, 37: 2497–2505.
Xu Y, Zhang Y (2004). A general model for analyzing single surface VOC emission characteristics from building materials and its application. Atmospheric Environment, 38: 113–119.
Xu Y, Little JC (2006). Predicting emissions of SVOCs from polymeric materials and their interaction with airborne particles. Environmental Science & Technology, 40: 456–461.
Yan W, Zhang Y, Wang X (2009). Simulation of VOC emissions from building materials by using the state-space method. Building and Environment, 44: 471–478.
Yang X, Chen Q, Zhang JS, An Y, Zeng J, Shaw CY (2001a). A mass transfer model for simulating VOC sorption on building materials. Atmospheric Environment, 35: 1291–1299.
Yang X, Chen Q, Zhang JS, Magee R, Zeng J, Shaw CY (2001b). Numerical simulation of VOC emissions from dry materials. Building and Environment, 36: 1099–1107.
Ye W, Won D, Zhang X (2016). Examining the applicability of empirical models using short-term VOC emissions data from building materials to predict long-term emissions. Building Simulation, 9: 701–715.
Zhang LZ, Niu JL (2004). Modeling VOCs emissions in a room with a single-zone multi-component multi-layer technique. Building and Environment, 39: 523–531.
Acknowledgements
The authors would like to thank Dr. Cedric Wannaz from The MathWorks, Inc. for providing technical support on Matlab coding, especially on optimizing the codes for calculating a large number of positive roots for the analytical solution. This work was supported by the “Global Best Practices on Emerging Chemical Policy Issues of Concern under UN Environment’s Strategic Approach to International Chemicals Management (SAICM)” (No. S1-32GFL-000632).
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Huang, L., Micolier, A., Gavin, H.P. et al. Modeling chemical releases from building materials: The search for extended validity domain and parsimony. Build. Simul. 14, 1277–1293 (2021). https://doi.org/10.1007/s12273-020-0739-6
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DOI: https://doi.org/10.1007/s12273-020-0739-6