Mathematical Modeling for the Design and Scale-Up of a Large Industrial Aerosol-Assisted Chemical Vapor Deposition Process under Uncertainty.

Pedro I O Filho,Eric S Fraga,Claire J Carmalt,Panagiota Angeli

doi:10.1021/acs.iecr.9b05869

Pedro I O Filho, Eric S Fraga + Show 2 more

Open Access

https://doi.org/10.1021/acs.iecr.9b05869

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Abstract

Aerosol-assisted chemical vapor deposition (AACVD) can be used to produce coatings and thin films such as transparent conducting oxide (TCO) films, which are used in self-cleaning surfaces, solar cells, and other electronic and optoelectronic applications. A process based on AACVD consists of a number of steps: aerosol generation, aerosol transport, aerosol delivery, and chemical deposition. Predicting the behavior of such a process at an industrial scale is challenging due to a number of factors: the aerosol generation creates droplets of different sizes, losses are incurred in the transport, the delivery must evaporate the solvent to release the precursors, and the reactions on the surface of the deposition target may be complex. This paper describes a full process model, including the prediction of the size distribution of the generated aerosol, the number and size of droplets delivered, the carrier gas temperature profile at the reaction site, the solvent evaporation time, and the rate of film formation. The key modeling challenges addressed include incorporating the impact of uncertainties in parameters such as heat and mass transfer coefficients and reaction rate constants. Preliminary simulations demonstrate a proof of concept for the use of simulation for gaining insights into the feasibility of a process scale-up for an industrial-scale AACVD.

Highlights

The design of an industrial process or the improvement of an existing one has different stages to be analyzed
We present an integrated model of the Aerosol-assisted chemical vapor deposition (AACVD) process for use in an industrial-scale design
We propose models aimed at simulating the AACVD process to study how those variables will have to change in order to keep the expected outcome and the feasibility of the industrial-scale process

Summary

Introduction

The design of an industrial process or the improvement of an existing one has different stages to be analyzed. Uncertain parameters may be present throughout, from the synthesis, design, planning, and scheduling through to the control of processes, where unexpected variations may occur in some parameters. A process for manufacturing functional thin films, for example, has reaction rate constants and transfer coefficients that may not be known or cannot be specified with certainty, leading to uncertain deposition rates. Such a process is ideally built after comparing many proposed design options, which must account for the uncertainties. Simulating the process and considering uncertainties at the design stage is essential

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