Location: University of Massachusetts (Amherst, MA, USA)
Date: Monday 15 June – Thursday 18 June 2026
Organizers and lectures:
- Prof. Peng Bai
- Dr. David Dubbeldam
- Prof. Randall Q. Snurr
- Prof. Sofía Calero
- Prof. Thijs J.H. Vlugt
- Dr. Zhao Li
- MSc. Youri Ran
Program
Preliminary Schedule Monday 15 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 | Sofía Calero | 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, Visual Studio Code setup, demo running RASPA, iRASPA |
| 12.30-13.30 | Lunch (included) | |
| PM Practical Hands-on Exercises | ||
| 13.30-14.45 | David Dubbeldam, Youri Ran, Joseph Tapia, Jelle Lagerweij | Monte Carlo of of methane and carbon-dioxide in a box |
| 14.45-15.00 | David Dubbeldam, Youri Ran, Joseph Tapia, Jelle Lagerweij | Investigation of the structure of ITQ-29 and MFI frameworks |
| 15.00-15.45 | David Dubbeldam, Youri Ran, Joseph Tapia, Jelle Lagerweij | Enthalpy of adsorption of methane and carbon-dioxide at infinite dilation in MFI |
| 15.45-16.30 | David Dubbeldam, Youri Ran, Joseph Tapia, Jelle Lagerweij | Enthalpy of adsorption of methane and carbon-dioxide at infinite dilution in ITQ-29 |
| 16.30-17.00 | David Dubbeldam, Youri Ran, Joseph Tapia, Jelle Lagerweij | Energy distribution of co2 in ITQ-29 |
| 17.00-17.30 | David Dubbeldam, Youri Ran, Joseph Tapia, Jelle Lagerweij | Where is the CO2 located in ITQ-29 zeolite? |
Preliminary Schedule Tuesday 16 June 2026 (all times are ETZ, Eastern Time Zone)
| Day 2 Time | Lecturer | Content |
|---|---|---|
| AM Lectures | ||
| 9.00-9.45 | Thijs Vlugt | 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 | ||
| 13.30-14.15 | Jelle Lagerweij, Youri Ran, Joseph Tapia, David Dubbeldam | Microcanonical ensemble (MD of a carbon-dioxide fluid) |
| 14.15-15.00 | Jelle Lagerweij, Youri Ran, Joseph Tapia, David Dubbeldam | NVT MD simulation of carbon-dioxide (Thermostats) |
| 15.00-15.45 | Jelle Lagerweij, Youri Ran, Joseph Tapia, David Dubbeldam | The radial distribution function (RDF) of carbon-dioxide fluids |
| 15.45-16.30 | Jelle Lagerweij, Youri Ran, Joseph Tapia, David Dubbeldam | The mean-squared displacement (MSD) and velocity-autocorrelation function (VACF) of carbon-dioxide fluids |
| 16.30-17.15 | Jelle Lagerweij, Youri Ran, Joseph Tapia, David Dubbeldam | MD of carbon-dioxide in MFI-type zeolites |
Preliminary Schedule Wednesday 17 June 2026 (all times are ETZ, Eastern Time Zone)
| Day 3 Time | Lecturer | Content |
|---|---|---|
| AM Lectures | ||
| 9.00-9.45 | Peng Bai | 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 | ||
| 13.30-14.15 | Youri Ran, Jelle Lagerweij, Joseph Tapia, David Dubbeldam | Gibbs simulation of Vapor-Liquid Equilibrium (VLE) of CO2 |
| 14.15-15.00 | Youri Ran, Jelle Lagerweij, Joseph Tapia, David Dubbeldam | CFCMC Gibbs simulation of Vapor-Liquid Equilibrium (VLE) of CO2 |
| 15.00-15.45 | Youri Ran, Jelle Lagerweij, Joseph Tapia, David Dubbeldam | Computing the helium void-fraction and equation of states |
| 15.45-16.30 | Youri Ran, Jelle Lagerweij, Joseph Tapia, David Dubbeldam | Grand-canonical ensemble and adsorption of methane in MFI |
| 16.30-17.15 | Youri Ran, Jelle Lagerweij, Joseph Tapia, David Dubbeldam | Grand-canonical ensemble and CFCMC adsorption of methane in MFI |
Preliminary Schedule Thursday 18 June 2026 (all times are ETZ, Eastern Time Zone)
| Day 4 Time | Lecturer | Content |
|---|---|---|
| AM Lectures | ||
| 9.00-9.45 | Peng Bai | Lecture on descriptors, graph neural networks, and 3D convolutional neural networks for molecules and zeolites |
| 9.45-10.15 | Peng Bai | First-principle MC simulations using pre-sampling |
| 10.15-11.00 | Sofía Calero | Force field development. |
| 11.00-11.15 | Coffee-break | |
| 11.15-11.45 | Youri Ran | The simulation of gas adsorption breakthrough curves, and mixture prediction using methods like the Ideal Adsorption Solution Theory (IAST) |
| 11.45-12.30 | Zhao Li | gRASPA: GPU-accelerated Monte Carlo simulation software built for molecular adsorption in nanoporous materials |