(183r) Optimal Design of Novel Precursor Materials for Atomic Layer Deposition Using Computer Aided Molecular Design
AIChE Annual Meeting
Monday, November 11, 2019 - 3:30pm to 5:00pm
Group Contribution Method (GCM) is a technique to predict thermodynamic properties of a compound from the structural and functional groups comprising the molecule. Computer Aided Molecular Design (CAMD) is the reverse of GCM where the functional groups are combined to generate materials having optimal desired properties. For CAMD, we need properties of the functional groups. In our previous work, we have redeveloped a new GCM for ALD to predict the growth rate curve using Adsorbate Solid Solution Theory (ASST) 1. In this work, properties of the functional groups will be used to generate novel precursor molecules. Since this results in combinatorial explosion of alternatives, we will be using a combinatorial optimization method called Efficient ant colony optimization (EACO) for this problem. This is the first time CAMD is being applied to design precursor materials for ALD. The designed precursors will then be tested experimentally for ALD and characterization of the deposited films will validate the proposed simulation technique.
- Shahmohammadi M, Mukherjee R, Takoudis C, Diwekar M. A Group Contribution Method for Optimal Design of Novel Precursors for the Atomic Layer Deposition, Submitted to AIChE Journal (2019)