Molecular Modeling & Simulation

Informatics, Modeling, and Simulation

Symposium Co-Chairs

Shruti Venkatram
Materials Data Scientist
3M

Jan-Willem Handgraaf
Senior Technical Product Manager
Siemens Digital Industries Software

Key Speakers

How molecular simulations can help to energetic transition?
Diego Pantano
Scientist, Total Energies

Molecular Dynamic Simulation Study on the Effects of Moisture Content on the Water Activity and Glass Transition Temperature of Food Carbohydrates
Laila Abudour
Sr. R&D Engineer, General Mills

Materials modeling and simulation approaches continue to provide valuable insights and guidance for researchers working on new materials and product development across a wide range of industries. It is becoming clear that by encoding the physics of materials behavior, and capturing the domain knowledge from many decades of materials development and testing, these techniques may provide even greater value in machine learning and AI approaches.

This symposium will highlight the latest advances in AI, machine learning and autonomous research approaches for materials development.

We will also highlight applications-focused theoretical developments, industry applications and case studies in materials modeling and simulation (across all length scales).

Submit your abstract today and plan to share your research results and insights at this exciting event.

Back to Top ↑ 2023 Symposium Sessions
	Tuesday June 20
10:30	Molecular Modeling

2023 Symposium Program
	Tuesday June 20

10:30	Molecular Modeling	Chesapeake A
	Session chair: Jan-Willem Handgraaf, Siemens Digital Industries Software, NE
10:30	Molecular Dynamics Simulation of the Dynamic Hydration Layer in a Polyzwitterionic Polymer J.A. Clark, V.M. Prabhu, J.F. Douglas, National Institute of Standards and Technology, US
10:50	First-principles study of the tritium diffusion and formation in γ-LiAlO2 pellets Y. Duan, T. Jia, H. Paudel, Y.-L. Lee, D. Senor, A.M. Casella, National Energy Technology Laboratory, US
11:10	How molecular simulations can help to energetic transition? D. Pantano, Total Energies, US
11:35	Molecular Dynamic Simulation Study on the Effects of Moisture Content on the Water Activity and Glass Transition Temperature of Food Carbohydrates L. Abudour, General Mills, US