The (i)RASPA workshop is held at Delft University of Technology (The Netherlands), 2,3,4 September 2024, just before the start of the Thermodynamics2024 conference in Delft (thermodynamics2024.org). The workshop focuses on a practical understanding of molecular simulations of fluids, ionic liquids, and nanoporous materials and application to practical examples. The duration is 3 days, with morning-lectures and afternoon-exercises.
Registration will open in Jan. 2024.
Organizers and lectures:
- Dr. David Dubbeldam
- Prof. Randall Q. Snurr
- Prof. Sofía Calero
- Prof. Thijs J.H. Vlugt
Program
Preliminary Schedule Monday 2 September 2024 (all times are CET, Central European Time)
| Day 1 Time | Lecturer | Content |
|---|---|---|
| 8.30-9.00 | Registration and breakfast. | |
| 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 field components (charges, VDW interactions, intra-molecular interactions).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 research of nanoporous materials, description of frameworks (IZA, CoRE MOF), simple calculations of pore volume, surface area, blocking pockets. |
| 11.30-12.30 | David Dubbeldam | Overview of the RASPA code, showing the manual, demo running RASPA, for linux, demo of the linux live-usb environment. |
| PM Practical Hands-on Exercises | ||
| 13.30-15.00 | David Dubbeldam | Monte Carlo of methane in a box. |
| Investigation of the structure of frameworks. | ||
| break | Methane in LTA-type zeolite. | |
| 15.30-17.00 | Energy distributions of methane and CO2 in LTA and MFI. | |
| Where is the CO2 located in LTA-type zeolite? | ||
Preliminary Schedule Tuesday 3 September 2024 (all times are CET, Central European Time)
| Day 2 Time | Lecturer | Content |
|---|---|---|
| 8.30-9.00 | Breakfast | |
| AM Lectures | ||
| 9.00-10.00 | Randall Snurr | Molecular dynamics (MD) simulation, solving Newton’s equation of motions, NVE and NVT (thermostats). |
| 10.00-10.30 | Coffee-break | |
| 10.30-11.30 | Sofia Calero | NPT-MD and other ensembles, computing dynamic properties (e.g. diffusion), TST-methodology for rare-events. |
| 11.30-12.30 | David Dubbeldam | Visualization (for RASPA with VTK), plotting (gnuplot, plotting output of RASPA), and custom input for RASPA. |
| PM Practical Hands-on Exercises | ||
| 13.30-15.00 | David Dubbeldam | Radial distribution functions (RDF) in a fluid. |
| Self-diffusion in a fluid. | ||
| break | Self- and collective diffusion of methane in MFI. | |
| 15.50-17.00 | Self- and collective diffusion of methane in LTA. | |
| Transition State Theory (TST) for slow diffusion (methane in LTA). | ||
| Advanced simulations of ionic liquids. | ||
Preliminary Schedule Wednesday 4 September 2024 (all times are CET, Central European Time)
| Day 3 Time | Content | |
|---|---|---|
| 8.30-9.00 | Breakfast | |
| AM Lectures | ||
| 9.00-10.00 | Randall Snurr | Monte Carlo (MC) simulation, NVT-MC, basic level, Markov chains. |
| 10.00-10.30 | Coffee-break | |
| 10.30-11.30 | Thijs Vlugt | Gibbs and grand-canonical MC, computing isotherms, mixtures, converting fugacity and pressure, IAST. |
| 11.30-12.30 | Thijs Vlugt | Advanced MC techniques, CBMC and CFCMC, use of biasing to enhanced sampling for “difficult systems”. |
| PM Practical Hands-on Exercises | ||
| 13.30-15.00 | David Dubbeldam | Gibbs simulation of Vapor-Liquid Equilibrium (VLE) of CO2. |
| Computing the helium void-fraction. | ||
| break | Computing adsorption isotherm of CO2 in LTA-type zeolite. | |
| 15.30-17.00 | Computing adsorption isotherms of CO2 in LTA-type zeolite using advanced methods (CFCMC). | |