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).

Collaborators

• Faculty – to find collaborators for future proposals
• Student / Post-docs – find new ways to initiate experiments or explain your experimental observations
  
  Agenda
  

  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

  Desired Outcomes

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

NEWT Timezones
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

Registration Link
Must be a NEWT member to register.