Prediction of Organic-Vapor Wall Deposition Using a Qualitative Structure Activity Relationship and its Application to the Secondary Organic Aerosol (SOA) Model

环境室经常被用来在受控环境中研究大气化学。这项研究的重点是开发一种模型，以预测气体和颗粒与环境室壁的相互作用，并预测这些相互作用可能对研究结果产生什么影响。例如，环境舱中的墙壁效应通常会导致低估舱内小颗粒的形成，这一误差可能会传递到空气质量和气候模型中。预计该项目最终将提高对大气中SOA形成的预测能力，并改进对SOA对人类健康和气候的直接和间接影响的估计。该提案的三个目标是：(1)使用定量结构活性关系(QSAR)方法预测各种半挥发性有机化合物(SVOC)的气壁过程分配常数及其沉积速率常数；(2)将气壁过程模型参数与预测二次有机气溶胶(SOA)形成的模型相结合；以及(3)使用改进的模型评估各种烃类多相反应生成SOA的潜力，包括气壁过程产生的偏差。一个使用显式气体机制从多相反应中预测SOA形成的模型将被修改并应用于调查气壁过程对SOA形成的影响。这一奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

Environmental chambers are frequently used to investigate atmospheric chemistry in a controlled setting. This research is focused on developing a model to predict the interactions of gases and particles with the walls of an environmental chamber, and to predict what effects these interactions might have on the results of a study. For example, the wall effects in an environmental chamber often result in the underestimation of the formation of small particles in the chamber, an error that can be carried through to air-quality and climate models. This project is expected to ultimately improve the predictive capability for the formation of SOA in the atmosphere and improve the estimates of both the direct and indirect effects of SOA on human health and climate. The three objectives of the proposal are to: (1) Predict the gas-wall process partitioning constant of various semivolatile organic compounds (SVOCs) and their deposition rate constants using a Quantitative Structure Activity Relation (QSAR) approach; (2) Integrate the gas-wall process model parameters with the model that predicts secondary organic aerosol (SOA) formation; and (3) Evaluate the potential for SOA formation produced via multiphase reactions of various hydrocarbons using the amended model including the bias due to the gas-wall process. A model that uses an explicit gas mechanism to predict SOA formation from multiphase reactions, will be amended and applied to investigate the impact of gas-wall processes on the formation of SOA.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.