Frontiers of Multi-scale Modeling in Materials, Energy & Catalysis IV
venue: Hotel Aurora, Sperlonga, Italy
start: 17:30 pm, Monday 1st October 2018
end: 15:00 pm, Friday 5th October 2018
organizers & contact: David Egger, Cristina Grosu & Karsten Reuter
Scope & Venue
As in many other areas of materials science, modern computational science is becoming a key contributor in the quest to quantitatively understand the molecular-level mechanisms underlying macroscopic phenomena in chemical processing. At present this is an issue that receives even further stimulus from the basic energy science perspective, which will ultimately enable a rational design of novel catalysts, efficient energy suppliers, and improved production strategies.
Our workshop focuses on combining efforts across multiple disciplines towards comprehensively linking the insights that modeling, simulation and data science can provide across all relevant length and time scales: from first-principles electronic structure calculations on the molecular level, to statistical simulations at the mesoscopic scale, and up to continuum theories relevant to the macroscopic scale. In an informal spirit, the workshop will launch a series of oral presentations from all participants, allowing plentiful time in between for questions, comments, and discussions. Furthermore, additional time will be purposefully reserved during the day for more informal discussions and group activities.
For this purpose, the village of Sperlonga offers a truly idyllic setting at the Tyrrhenian Sea, one of Italy’s most enchanting coastlines, halfway between Rome and Naples. Directly at the sandy west beach next to the historic old town perched on a cliff, clean waters and the archeological museum on the grounds of the former Villa of Tiberius offer a perfect secluded and stimulating environment for deep discussions and fruitful scientific exchange...
Topics
- Battery materials & technology
- Charge transfer, carrier mobility & electrochemistry
- Multiscale modeling methodology (embedding & implicit solvation)
- Catalysis from first-principles
- Data Mining & Machine Learning
Confirmed Invited Speakers
- Rudiger Eichel
- Bjork Hammer
- Patrick Rinke
- Rochus Schmidt
- Felix Studt
- Tejs Vegge
- more.. tba
Participation & Registration
During our time at Sperlonga we aim at creating a lively forum for scientific exchange & discussions with active participation from every one!
All participants will therefore be asked to submit a short abstract upon registration & contribute with an oral presentation of 25' (15' talk; 10' discussion) during the meeting.
Registration will open soonish...
Registration fee: 335 EUR
The registration fee covers accommodation at Hotel Aurora in 3-people shared rooms and includes both breakfast at the hotel and selected dinners at local restaurants!
Additionally, all registered participants are welcome to use our provided bus service in traveling between Rome Fiumicino airport and Sperlonga on the selected dates and times (cf. below).
There & back again
Sperlonga is a costal town in the district of Latina, Italy, halfway between Rome and Naples. By car, it is a 1.5 - 2 hour drive from Rome Fiumicino airport, and 1.5 hour drive from Naples airport.
Travelling with the arranged workshop bus:
Our workshop bus will depart from Rome Fiumicino airport on Monday 1st October at 3pm & will take you directly to Hotel Aurora (ca. 2 hours)!
The bus will return on the last day of the workshop, i.e. Friday 5th October, at ca. 3pm (exact time will be announced).
If you want to register for a seat on our bus from/to Rome Fiumicino airport, please contact David Egger. It is for free!
Travelling independently:
Alternatively, you can take the train from Rome or Naples to Fondi-Sperlonga (ca. 1.5 hours, 30min-60min frequency). In Fondi-Sperlonga change into the bus to Sperlonga, which leaves shorly after every train arrival, and get of at “Piazza Fontana” which is directly in front of our “Hotel Aurora”