Workshop: KMC as a Tool for Understanding Catalytic Function
From Monday 08 May 2023 -  10:00am
To Wednesday 10 May 2023 - 05:30pm
Location : Fritz Haber Institute, Berlin, Germany
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Max Planck Society logo

Thomas Young Centre logo
ReaxPro Consortium logo

Zoom link for the Invited Talks

https://ucl.zoom.us/j/92516879666?pwd=bStiQlU2RHJuNHNFditPV3ZXZ244Zz09

Meeting ID: 925 1687 9666
Passcode: 815875

General Information

The "Kinetic Monte Carlo (KMC) as a Tool for Understanding Catalytic Function" Workshop is organised in collaboration with Prof. Karsten Reuter in the Theory Department of the Fritz Haber Institute of the Max Planck Society, Berlin, Germany, and is co-sponsored by the Thomas Young Centre: the London Centre for the Theory and Simulation of Materials, London, UK, the ReaxPro Consortium, funded by the European Commission (grant agreement No 814416), and the Alexander von Humboldt Foundation, which sponsors Prof. Michail Stamatakis's visit to FHI. The Workshop will include invited talks that demonstrate the application of kinetic modelling to challenging catalysis problems or touch upon method development aspects, in addition to tutorials on the fundamentals behind the KMC method and practical sessions on KMC software Zacros.

Time and Place

The Workshop will take place at the Fritz Haber Institute from 8 to 10 May 2023 (three full days). The talks and poster sessions will be held in Building M, Richard-Willstätter-Haus, Faradayweg 10, 14195 Berlin, Germany. The hands-on computer practical sessions (tutorials) will take place in Building A, Faradayweg 4-6, 14195 Berlin, Germany. Instructions on how to reach the FHI can be found in: https://www.fhi.mpg.de/directions.

Mode of Delivery

The Workshop will be predominantly an on-site event. There will potentially be an online streaming option for the invited talks and the lectures on the fundamentals behind KMC. Still though, the hands-on sessions on Zacros will be delivered exclusively on-site without the possibility of online participation.

Travelling, Accommodation and Subsistence

Participants are advised to plan for arrival to the Fritz Haber Institute early in the morning of 8-May, for an estimated start at 10 am, and departure from the Fritz Haber Institute in the evening of 10-May (the last session of the day is estimated to finish around 5:30 pm). Participants are responsible for their costs and are free to choose their means of travelling and place of stay in Berlin. There are several hotels in the area, with good connections to the Workshop venue. One inexpensive option within walking distance is Hotel Pension Dahlem (Unter den Eichen 89A, 12205 Berlin, Germany), less than 15 min walking from Fritz Haber. Another one is Enjoy Hotel Berlin City Messe (Rudolstädter Str. 42, 10713 Berlin, Germany), which has a direct connection with U-Bahn U3 (station Heidelberger Platz) to the Fritz Haber Institute (station Freie Universität). Main meals will not be provided at the meeting; however, there will be refreshments during session breaks.

Content and Technical Programme

The Workshop will include morning sessions with invited talks and afternoon sessions for the KMC fundamentals lectures and hands-on sessions. The following invited speakers have agreed to present at the Workshop:

  • Sebastian Matera (Fritz Haber Institute)
  • Franklin Goldsmith (Brown University)
  • Felix Studt (Karlsruhe Institute of Technology)
  • Mie Andersen (Aarhus University)
  • Ivo Filot (Eindhoven University of Technology)
  • Henrik Grönbeck (Chalmers University of Technology)
  • Hannes Jónsson (University of Iceland)
  • Karoliina Honkala (University of Jyväskylä)
  • Franziska Heß (Technische Universität Berlin)

Below you can find the tentative programme of the event (please note that this may be subject to updates).

 

Day 1

Monday, May 8

Day 2

Tuesday, May 9

Day 3

Wednesday, May 10

9.30-10

Registration / welcome

Invited Speaker 3

Karoliina Honkala

Invited Speaker 6

Henrik Grönbeck

10-10.30

Invited Speaker 1

Hannes Jónsson

Invited Speaker 4

Sebastian Matera

Invited Speaker 7

Franklin Goldsmith

10.30-11

Invited Speaker 2

Franziska Heß

Invited Speaker 5

Mie Andersen (ONLINE)

Break

11-11.30

Break

Break

Invited Speaker 8

Felix Studt

11.30-12

Lecture 1: statistical mechanics

Romain Réocreux

Lecture 3: lateral interactions

Hector Prats

Invited Speaker 9

Ivo Filot

12-12.30

Lecture 2: the KMC method

Raz L. Benson

Lecture 3: lateral interactions

Hector Prats

Lunch

12.30-13

Lunch

Lunch

Lunch

13-13.30

Lunch

Lunch

Lunch

13.30-14

Lunch

Lunch

Lecture 4: stiffness

Michail Stamatakis

14-14.30

Tutorial 1: the ZGB model

Weitian Li

Tutorial 2: lattices

Raz L. Benson and Romain Réocreux

Tutorial 3: the WGSR

Hector Prats

14.30-15

Tutorial 1: the ZGB model

Weitian Li

Tutorial 2: lateral interactions

Raz L. Benson and Romain Réocreux

Tutorial 3: the WGSR

Hector Prats

15-15.30

Tutorial 1: the ZGB model

Weitian Li

Tutorial 2: lateral interactions

Raz L. Benson and Romain Réocreux

Tutorial 3: the WGSR

Hector Prats

15.30-16

Break

Break

Break

16-16.30

Internal Speaker 1

Hector Prats

Internal speaker 2

Romain Réocreux

Internal speaker 3

Raz L. Benson

16.30-17

Poster session / Q&A

Poster session / Q&A

Poster session / Q&A

17-17.30

Poster session / Q&A

Poster session / Q&A

Poster session / Q&A

 

Registration Process and Contact Information

Registration to the Workshop is a two-step process:

  1. Interested participants must first log in to the Zacros website (or register if they don't have an account). Please use your full name (first and last name) in the "Name" field when registering, and state your affiliation and optionally your position (e.g. PhD Student, Associate Professor, etc.).
  2. A registered participant can then confirm their attendance in the form that will become available at the bottom of this page.

There is no registration fee for this Workshop, but there is a cap of 30 participants (not counting the invited speakers), to allow for effective delivery and interactions between delegates. There will be a waiting list of 5 places, to accommodate interested participants in case of attendance cancellations.

For effective communication, please make sure that the email address This email address is being protected from spambots. You need JavaScript enabled to view it. is whitelisted in your mailbox to prevent notifications about this event ending up in your spam folder. If you have questions about the registration process or any other matter about this Workshop please do not hesitate to contact us via This email address is being protected from spambots. You need JavaScript enabled to view it..

We hope to see you at the Fritz Haber Institute this Spring.

 

Please note that the event is now fully booked; therefore, no new registrations will be accepted by the system. However, if you have previously registered, you can use the form below to update your attendance. If you are on the waiting list, a place will be reserved for you automatically in the event of a cancellation of a registered participant's attendance.

You must login to confirm your attendance.

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