Organizers and lectures:
- Prof. Peng Bai
- Dr. David Dubbeldam
- Prof. Randall Q. Snurr
- Prof. Sofía Calero
- Prof. Thijs J.H. Vlugt
- Dr. Shrinjay Sharma
- Dr. Zhao Li
Program
Preliminary Schedule Monday 8 June 2026 (all times are ETZ, Eastern Time Zone)
| Day 1 Time | Lecturer | Content |
|---|---|---|
| 8.30-9.00 | Registration | |
| AM Lectures | ||
| 9.00-10.00 | Sofia Calero | Introduction to the course, introduction to the field of molecular simulation. Introduction to simulations: classical simulations, periodic boundary conditions, force fields (electrostatics, VDW interactions, intramolecular interactions). |
| 10.00-10.30 | Coffee-break | |
| 10.30-11.30 | Randall Snurr | Simulation setup and measuring properties. Introduction to simulation research on nanoporous materials, description of frameworks (IZA, CoRE MOF, etc.), simple calculations of pore volume, surface area, blocking pockets. |
| 11.30-12.30 | David Dubbeldam | Overview of the RASPA code, showing the manual, conda setup, demo running RASPA, iRASPA |
| 12.30-13.30 | Lunch (included) | |
| PM Practical Hands-on Exercises | ||
| 13.30-17.00 | David Dubbeldam | Monte Carlo of methane in a box. |
| Investigation of the structure of frameworks. | ||
| Methane in LTA-type zeolite. | ||
| Energy distributions of methane and CO2 in LTA and MFI. | ||
| Where is the CO2 located in LTA-type zeolite? | ||
Preliminary Schedule Tuesday 9 June 2026 (all times are ETZ, Eastern Time Zone)
| Day 2 Time | Lecturer | Content |
|---|---|---|
| AM Lectures | ||
| 9.00-9.45 | Randall Snurr | Molecular dynamics (MD) simulation, solving Newton’s equations of motion, NVE and NVT (thermostats). |
| 9.45-10.30 | Sofia Calero | NPT-MD and other ensembles, computing dynamic properties (e.g. diffusion), TST-methodology for rare-events. |
| 10.00-10.30 | Coffee-break | |
| 11.00-11.45 | Peng Bai | Calculating adsorption isotherms from MD simulations |
| 11.45-12.30 | Thijs Vlugt | Computing MD properties (RDF, KBI integrals, MSD, VACF, etc). |
| 12.30-13.30 | Lunch (included) | |
| PM Practical Hands-on Exercises | ||
| 13.30-17.00 | David Dubbeldam | Radial distribution functions (RDF) in a fluid. |
| Self-diffusion in a fluid. | ||
| Self- and collective diffusion of methane in MFI. | ||
| Self- and collective diffusion of methane in LTA. | ||
| 17.00-19.00 | Dinner(included) | |
Preliminary Schedule Wednesday 10 June 2026 (all times are ETZ, Eastern Time Zone)
| Day 3 Time | Content | |
|---|---|---|
| AM Lectures | ||
| 9.00-9.45 | Randall Snurr | Monte Carlo (MC) simulation, NVT-MC, basic level, Markov chains. |
| 9.45-10.30 | Thijs Vlugt | Gibbs and grand-canonical MC, computing isotherms, mixtures, converting fugacity and pressure, IAST. |
| 10.30-11.00 | Coffee-break | |
| 11.00-11.45 | Peng Bai | Advanced MC techniques, CBMC and coupled-decoupled CBMC, identity-switch moves and biasing potentials. Assessment and optimization of configurational-bias Monte Carlo particle swap strategies. |
| 11.45-12.30 | Thijs Vlugt | Transition Matrix Monte Carlo, expanded ensembles (CFCMC and reaction ensemble), use of biasing to enhanced sampling for “difficult systems”. |
| 12.30-13.30 | Lunch (included) | |
| PM Practical Hands-on Exercises | ||
| 13.30-17.00 | David Dubbeldam | Gibbs simulation of Vapor-Liquid Equilibrium (VLE) of CO2. |
| Computing the helium void-fraction. | ||
| Computing adsorption isotherm of CO2 in LTA-type zeolite. | ||
| Computing adsorption isotherms of CO2 in LTA-type zeolite using advanced methods (CFCMC). | ||
Preliminary Schedule Thursday 11 June 2026 (all times are ETZ, Eastern Time Zone)
| Day 4 Time | Content | |
|---|---|---|
| AM Lectures | ||
| 9.00-9.30 | Shrinjay Sharma | Lecture on descriptors for molecules and zeolites, graph neural networks, and how to use this |
| 9.30-10.00 | Peng Bai | ZeoNet: 3D convolutional neural networks for predicting adsorption in nanoporous zeolites |
| 10.00-10.30 | Peng Bai | Ab-initio MC simulations using presampling, hybrid MC. |
| 10.30-11.00 | Coffee-break | |
| 11.00-11.45 | Sofía Calero | Force field development. |
| 11.45-12.30 | Zhao Li | gRASPA: GPU-accelerated Monte Carlo simulation software built for molecular adsorption in nanoporous materials |