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Computational Modeling Workshop
August 4, 2021 @ 11:00 am - 2:30 pm CDT
The interactions of molecules, porous materials, and solid surfaces can be studied on computers through atomistic simulations. The computational tools are varied in fundamental scale (i.e., electronic-scale studies with quantum mechanics versus atomistic-scale studies with classical mechanics) and method (reaction path energy sampling, molecular dynamics, Monte Carlo, etc.).
The applied tools need to match the phenomena (e.g., chemical adsorption, surface reaction, molecular transport) being studied in order to derive useful results within a reasonable amount of compute time.
This workshop provides experimentalists the general principles behind the major simulation tools and the types of scientific problems they are suited to address (e.g., photocat, e-cat, heterogeneous catal, selective adsorption, antifouling).
- Faculty – to find collaborators for future proposals
- Student / Post-docs – find new ways to initiate experiments or explain your experimental observations
11:00 – 11:30am Mike Wong (Rice) Introductions & NEWT Projects 11:30 – 12:15pm Chris Muhich (ASU)
How do we model electronic-scale (quantum mechanics) vs. atomistic-scale (classical mechanics) phenomena?
12:15 – 12:30pm Break 12:30 – 1:15pm Tom Senftle (Rice) How do we choose the right modeling scale(s) to provide insights to multi-scale problems? 1:15 – 2:00pm Dino Villagran (UTEP) What are the well-known challenges in modeling water and phenomena occurring in water? 2:00 – 2:30pm Panel discussion
NEWT researchers will learn:
● the capabilities and limitations of the major simulation approaches in water treatment research
● the key terminology of the varying simulation approaches
● overview of other types of computational modeling tools not covered in detail (including CFD, ML/AI, etc)
● what types of questions can and cannot be addressed
● current NEWT research projects as case studies
Tempe, AZ 9:00 AM MST
El Paso, TX 10:00 AM MDT
Houston, TX 11:00 AM CDT
New Haven, CT 12:00 PM EDT
Must be a NEWT member to register.