{"id":464,"date":"2019-01-02T16:01:00","date_gmt":"2019-01-02T16:01:00","guid":{"rendered":"http:\/\/178.32.97.252\/?p=464"},"modified":"2022-07-07T09:41:24","modified_gmt":"2022-07-07T09:41:24","slug":"464","status":"publish","type":"post","link":"https:\/\/master-cne.eu\/index.php\/2019\/01\/02\/464\/","title":{"rendered":"2019: RASPA Workshop"},"content":{"rendered":"\n
\"\"
Molecular simulations for adsorption and diffusion in nanoporous materials, modeling of ionic liquids and other applications.<\/em><\/figcaption><\/figure>\n\n\n\n

Course schedule<\/strong><\/p>\n\n\n\n

Day 1<\/p>\n\n\n\n

AM Lectures:<\/strong><\/p>\n\n\n\n

8.30-9.00, Registration<\/p>\n\n\n\n

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).<\/p>\n\n\n\n

Coffee-break<\/p>\n\n\n\n

10.30-11.30, (Randall Snurr) Simulation setup and measuring properties. Introduction to simulation research of nanoporous materials, description of frameworks (IZA, CoRE MOF), simple calculations of pore volume, surface area, blocking pockets.<\/p>\n\n\n\n

11.30-12.30, (David Dubbeldam) Overview of the RASPA code, showing the manual, demo running RASPA, iRASPA for linux, demo of the linux live-usb environment.<\/p>\n\n\n\n

LUNCH<\/p>\n\n\n\n

PM Practical Exercises:<\/strong><\/p>\n\n\n\n

13.30-17.00 with coffee-break<\/p>\n\n\n\n

Monte Carlo of methane in a box.
Investigating framework structures.
Methane in LTA-type zeolite.
Energy distributions of methane and CO2 in LTA and MFI
Where is the CO2 located in LTA-type zeolite?<\/p>\n\n\n\n

Day 2<\/p>\n\n\n\n

AM Lectures:<\/strong><\/p>\n\n\n\n

9.00-10.00, (Randall Snurr) Molecular dynamics (MD) simulation, solving Newton\u2019s equations of motion, NVE and NVT (thermostats).<\/p>\n\n\n\n

Coffee-break<\/p>\n\n\n\n

10.30-11.30, (Sofia Calero) NPT-MD and other ensembles, computing dynamic properties (e.g. diffusion), TST-methodology for rare-events.<\/p>\n\n\n\n

11.30-12.30, (David Dubbeldam) Visualization (for RASPA with VTK), plotting (gnuplot, plotting output of RASPA), and custom input for RASPA.<\/p>\n\n\n\n

LUNCH<\/p>\n\n\n\n

PM Practical Exercises:<\/strong><\/p>\n\n\n\n

13.30-17.00 with coffee-break<\/p>\n\n\n\n

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.
Transition State Theory (TST) for slow diffusion (methane in LTA).<\/p>\n\n\n\n

Day 3<\/p>\n\n\n\n

AM Lectures:<\/strong><\/p>\n\n\n\n

9.00-10.00, (Randall Snurr) Monte Carlo (MC) simulation, NVT-MC, basic level, Markov chains.<\/p>\n\n\n\n

Coffee-break<\/p>\n\n\n\n

10.30-11.30, (Thijs Vlugt) Gibbs and grand-canonical MC, computing isotherms, mixtures, converting fugacity and pressure, IAST.<\/p>\n\n\n\n

11.30-12.30, (Thijs Vlugt) Advanced MC techniques, CBMC and CFCMC, use of biasing to enhanced sampling for \u201cdifficult systems\u201d.<\/p>\n\n\n\n

LUNCH<\/p>\n\n\n\n

PM Practical Exercises:<\/strong><\/p>\n\n\n\n

13.30-17.00 with coffee-break<\/p>\n\n\n\n

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).
Advanced simulations of ionic liquids.<\/p>\n\n\n\n

Day 4<\/p>\n\n\n\n

AM Lectures (Thursday 28 June, 9:00-12:30), Research Highlights:<\/strong><\/p>\n\n\n\n

9.00-9.45, (David Dubbeldam) Demo iRASPA for macOS, GPU-accelerated visualization software for material scientists.<\/p>\n\n\n\n

9.45-10.30, (Thijs Vlugt) Reactive MC in fluids and use of expanded ensembles.<\/p>\n\n\n\n

Coffee-break<\/p>\n\n\n\n

11.00-11.45, (Sofia Calero) Force field development.<\/p>\n\n\n\n

11.45-12.30, (Randall Snurr) Diffusion in nanoporous materials.<\/p>\n","protected":false},"excerpt":{"rendered":"

Course schedule Day 1 AM Lectures: 8.30-9.00, Registration 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). Coffee-break 10.30-11.30, (Randall Snurr) Simulation setup and measuring properties. Introduction to simulation research of nanoporous materials, description of…<\/p>\n","protected":false},"author":2,"featured_media":465,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":[],"categories":[1],"tags":[],"post_series":[],"_links":{"self":[{"href":"https:\/\/master-cne.eu\/index.php\/wp-json\/wp\/v2\/posts\/464"}],"collection":[{"href":"https:\/\/master-cne.eu\/index.php\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/master-cne.eu\/index.php\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/master-cne.eu\/index.php\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/master-cne.eu\/index.php\/wp-json\/wp\/v2\/comments?post=464"}],"version-history":[{"count":3,"href":"https:\/\/master-cne.eu\/index.php\/wp-json\/wp\/v2\/posts\/464\/revisions"}],"predecessor-version":[{"id":552,"href":"https:\/\/master-cne.eu\/index.php\/wp-json\/wp\/v2\/posts\/464\/revisions\/552"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/master-cne.eu\/index.php\/wp-json\/wp\/v2\/media\/465"}],"wp:attachment":[{"href":"https:\/\/master-cne.eu\/index.php\/wp-json\/wp\/v2\/media?parent=464"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/master-cne.eu\/index.php\/wp-json\/wp\/v2\/categories?post=464"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/master-cne.eu\/index.php\/wp-json\/wp\/v2\/tags?post=464"},{"taxonomy":"post_series","embeddable":true,"href":"https:\/\/master-cne.eu\/index.php\/wp-json\/wp\/v2\/post_series?post=464"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}