The development of functional materials continues to involve extensive trial-and-error studies Rational understanding and design using modeling and simulation become increasingly feasible due to more accurate models and affordable computing resources. This talk focuses on advanced simulations techniques with the Interface force field (IFF) in combination with DFT and experiments to understand the recognition, reactivity, and assembly of metal, mineral, and polymer nanostructures for various applications at the scale from atoms to 1000 nanometers. We will describe realistic representations of chemical bonding, surface chemistry, and electrolyte composition along with scalable validation against experimental data that enables improvements by 10 to 100 times in accuracy relative to earlier simulations. Then, we will discuss mineral surfaces and interactions with organic compounds, implications on nanocrystal growth and morphology, which leads to rules of molecular recognition and self-assembly derived in 4D spatial and temporal resolution. Examples of specific adsorption and assembly of peptides and macromolecules on metallic, 2D and oxide/hydroxide nanostructures will be described, as well as applications to surface reactions in electrocatalysts for fuel cells (ORR) that helped design Pt catalysts with the highest activity known to-date. We will further discuss reactive simulations of stress-strain properties up to failure, which involves simple extensions of IFF by bond breaking potentials based on experimental data and quantum mechanical simulations, and quantitative applications for carbon fibers. We will give some examples in utilizing data science tools to learn and interpret the information contained in large computational and experimental data sets to accelerate property predictions, including effective ways to generate feature representations, GNNs that capture spatial information, and Bayesian-based uncertainty quantification. Requirements for data sets and applications will be described.

Simulation of nanomaterials and composites from atoms to micrometers in order of magnitude higher accuracy: Models, examples, and applications

Where thousands of chemistry professionals meet to share ideas and advance scientific and technical knowledge. Spring 2023 abstracts, posters, and presentations will launch at the end of March.

ACS Spring 2023

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.