Programme

P.99 -- Posters, VCTP-50

Date: Thursday, 7 August 2025

Time: 08:30 - 10:00

Developing an Interactive Computational Platform for Molecule-Surface Material Interaction: Applying to Area Selective Atomic Layer Deposition simulations

Ngo Dang Huy, Nguyen Ngoc Linh

Faculty of Materials Science and Engineering, Phenikaa University

Understanding molecule–surface interactions is critical for designing area-selective atomic layer deposition (AS-ALD) processes. While existing computational methods such as DFT or kinetic Monte Carlo offer valuable insights, they are often resource-intensive and not easily accessible. In this study, we address the need for a lightweight and user-friendly simulation tool by developing an interactive platform that models steric hindrance-based adsorption during AS-ALD. Drawing inspiration from previous Monte Carlo and random sequential adsorption studies, our platform allows users to simulate and visualize the adsorption of precursors and inhibitors on solid surfaces with adjustable molecular parameters. We demonstrate that molecular size, shape, and packing density significantly influence selective adsorption behavior. This platform provides an intuitive and efficient environment for exploring AS-ALD mechanisms, supporting both early-stage screening and educational use, and filling a methodological gap between high-fidelity modeling and experimental interpretation.

Presenter: Ngo Dang Huy