Modeling chemical releases from building materials: The search for extended validity domain and parsimony
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Modeling chemical releases from building materials: The search for extended validity domain and parsimony
1. Department of Environmental Health Sciences, School of Public Health, University of Michigan, Ann Arbor, MI, USA 2. University of Bordeaux, I2M, CNRS, UMR 5295, 351 Cours de la Libération, 33400 Talence, France 3. Department of Civil and Environmental Engineering, Duke University, Durhan, NC, USA
Abstract
Keywords
This study aims to systematically evaluate and extend the validity domains of multiple mechanistic
emission models,
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
building materials,
surface and a wide range of chemical properties, material thicknesses, and simulation time. We
analytical solution,
also develop a parsimonious simplified model, ensuring the widest possible validity domain with
numerical and simplified solutions,
−15
minimum simulation time. For diffusion coefficients lower than 10
2
m /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
Research Article
Lei Huang1 (), Alice Micolier2, Henri P. Gavin3, Olivier Jolliet1
organic chemicals,
high-throughput assessment
Article History Received: 23 June 2020 Revised: 24 September 2020 Accepted: 14 October 2020
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
© Tsinghua University Press and
screenings of a large number of chemical-product combinations.
part of Springer Nature 2020
1
Introduction
E-mail: [email protected]
Recently, much progress has been made through the use of chamber tests and the development of empirical and physically-based models, among which the physically-based models are favored since they have clear physical meanings, are applicable for various conditions and are cost-effective (Liu et al. 2013; Liagkouridis et al. 2014; Ye et al. 2016; Huang et al. 2017a; Johnston et al. 2020a; Liu et al. 2020). A widely accepted modeling framework for VOC and SVOC emissions from building materials is based on the diffusion of organic chemicals inside the building material, which was first presented by Little et al. (1994). In this framework, the governing equation describing the transient diffusion of chemicals through the building material is given by the Fick’s Second Law (Little et al. 1994). Boundary and initial conditions, describing building material, room and air pro
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