Kinetic multilayer models for surface chemistry in indoor environments.

IF 4.3 3区 环境科学与生态学 Q1 CHEMISTRY, ANALYTICAL Environmental Science: Processes & Impacts Pub Date : 2024-11-11 DOI:10.1039/d4em00549j
Pascale S J Lakey, Manabu Shiraiwa
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Abstract

Multiphase interactions and chemical reactions at indoor surfaces are of particular importance due to their impact on air quality in indoor environments with high surface to volume ratios. Kinetic multilayer models are a powerful tool to simulate various gas-surface interactions including partitioning, diffusion and multiphase chemistry of indoor compounds by treating mass transport and chemical reactions in a number of model layers in the gas and condensed phases with a flux-based approach. We have developed a series of kinetic multilayer models that have been applied to describe multiphase chemistry and interactions indoors. They include the K2-SURF model treating the reversible adsorption of volatile organic compounds on surfaces, the KM-BL model treating diffusion through an indoor surface boundary layer, the KM-FILM model treating organic film formation by multi-layer adsorption and film growth by absorption of indoor compounds, and the KM-SUB-Skin-Clothing model treating reactions of ozone with skin lipids in skin and clothing. We also developed the effective mass accommodation coefficient that can treat surface partitioning by effectively taking into account kinetic limitations of bulk diffusion. In this study we provide detailed instructions and code annotations of these models for the model user. Example sensitivity simulations that investigate the impact of input parameters are presented to help with familiarization to the codes. The user can adapt the codes as required to model experimental and indoor field campaign measurements, can use the codes to gain insights into important reactions and processes, and can extrapolate to new conditions that may not be accessible by measurements.

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室内环境表面化学动力学多层模型。
室内表面的多相相互作用和化学反应对表面与体积比高的室内环境中的空气质量具有特别重要的影响。动力学多层模型是模拟各种气体-表面相互作用(包括室内化合物的分区、扩散和多相化学反应)的有力工具,它采用基于通量的方法处理气相和凝结相中多个模型层的质量传输和化学反应。我们开发了一系列动力学多层模型,用于描述室内多相化学和相互作用。这些模型包括处理挥发性有机化合物在表面上可逆吸附的 K2-SURF 模型、处理通过室内表面边界层扩散的 KM-BL 模型、处理通过多层吸附形成有机薄膜和通过吸收室内化合物形成薄膜的 KM-FILM 模型,以及处理臭氧与皮肤和衣物中的皮肤脂质反应的 KM-SUB-Skin-Clothing 模型。我们还开发了有效质量容纳系数,通过有效地考虑体扩散的动力学限制来处理表面分区。在本研究中,我们为模型用户提供了这些模型的详细说明和代码注释。为帮助用户熟悉代码,我们还提供了研究输入参数影响的灵敏度模拟示例。用户可以根据需要调整代码,以模拟实验和室内现场活动测量结果;可以利用代码深入了解重要的反应和过程;还可以推断测量结果可能无法达到的新条件。
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来源期刊
Environmental Science: Processes & Impacts
Environmental Science: Processes & Impacts CHEMISTRY, ANALYTICAL-ENVIRONMENTAL SCIENCES
CiteScore
9.50
自引率
3.60%
发文量
202
审稿时长
1 months
期刊介绍: Environmental Science: Processes & Impacts publishes high quality papers in all areas of the environmental chemical sciences, including chemistry of the air, water, soil and sediment. We welcome studies on the environmental fate and effects of anthropogenic and naturally occurring contaminants, both chemical and microbiological, as well as related natural element cycling processes.
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