Cu-BTC Adsorption surfaces

Organizers and lectures:

  • Dr. David Dubbeldam
  • Prof. Randall Q. Snurr
  • Prof. Sofía Calero
  • Prof. Thijs J.H. Vlugt


Tuesday 10 July 2018

Day 1 TimeLecturerContent
8.30-9.00Registration and breakfast.
AM Lectures
9.00-10.00Sofia CaleroIntroduction 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).
10.30-11.30Randall SnurrSimulation 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.
11.30-12.30David DubbeldamOverview of the RASPA code, showing the manual, demo running RASPA, for linux, demo of the linux live-usb environment.
PM Practical Hands-on Exercises
13.30-15.00David DubbeldamMonte Carlo of methane in a box.
Investigation of the structure of frameworks.
breakMethane in LTA-type zeolite.
15.30-17.00Energy distributions of methane and CO2 in LTA and MFI.
Where is the CO2 located in LTA-type zeolite?

Wednesday 11 July 2018

Day 2 TimeLecturerContent
AM Lectures
9.00-10.00Randall SnurrMolecular dynamics (MD) simulation, solving Newton’s equation of motions, NVE and NVT (thermostats).
10.30-11.30Sofia CaleroNPT-MD and other ensembles, computing dynamic properties (e.g. diffusion), TST-methodology for rare-events.
11.30-12.30David DubbeldamVisualization (for RASPA with VTK), plotting (gnuplot, plotting output of RASPA), and custom input for RASPA.
PM Practical Hands-on Exercises
13.30-15.00David DubbeldamRadial distribution functions (RDF) in a fluid.
Self-diffusion in a fluid.
breakSelf- and collective diffusion of methane in MFI.
15.50-17.00Self- and collective diffusion of methane in LTA.
Transition State Theory (TST) for slow diffusion (methane in LTA).
Advanced simulations of ionic liquids.

Thursday 12 July 2018

Day 3 TimeContent
AM Lectures
9.00-10.00Randall SnurrMonte Carlo (MC) simulation, NVT-MC, basic level, Markov chains.
10.30-11.30Thijs VlugtGibbs and grand-canonical MC, computing isotherms, mixtures, converting fugacity and pressure, IAST.
11.30-12.30Thijs VlugtAdvanced MC techniques, CBMC and CFCMC, use of biasing to enhanced sampling for “difficult systems”.
PM Practical Hands-on Exercises
13.30-15.00David DubbeldamGibbs simulation of Vapor-Liquid Equilibrium (VLE) of CO2.
Computing the helium void-fraction.
breakComputing adsorption isotherm of CO2 in LTA-type zeolite.
15.30-17.00Computing adsorption isotherms of CO2 in LTA-type zeolite using advanced methods (CFCMC).
18.00-20.00Dinner at Lou Malnati’s (1850 Sherman Ave, Evanston, IL 60201)

Friday 13 July 2018

Day 4 TimeLecturerContent
AM Lectures
9.00-9.45David DubbeldamDemo iRASPA for macOS, GPU-accelerated visualization software for material scientists.
9.45-10.30Thijs VlugtReactive MC in fluids and use of expanded ensembles.
11.00-11.45Sofia CaleroForce field development.
11.45-12.30 Randall SnurrDiffusion in nanoporous materials.
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