Modeling and Computer Simulation Methods for Dendrimers

December 10th, 2011

Modeling and Computer Simulation Methods for Dendrimers

An international school on “Modeling and Computer Simulation Methods for Dendrimers” will be held in the University of Patras, Department of Materials Science from 12 to 16 December 2011. The school is organized in the framework of the EU-funded MC project “Dendreamers” and its goal is to introduce computer simulation methods which can be applied to the study of dendrimers, hyperbranched polymers and other complex macromolecular systems at various levels of resolution. The audience will be graduate students from physics, chemistry, materials science and biology with little, if any, previous experience in computer simulations. On a first level, the objective of the international school, is to familiarize these early stage researchers with already existing Molecular Mechanics and atomistic Molecular Dynamics software for single dendrimer calculations. On a second level, we would like to provide the students an opportunity to attend lectures from experts on more advanced methods for the study of the structure/properties relations of these complex systems together with a discussion on expectations and limitations of computer simulation experiments.

Dates:

12nd – 15th of December 2011 (open event: “Course on Computational Modellisation”).

14th – 16th of December 2011 (restricted events, European project DENDREAMERS): Plenary Session + Tour-de-Table + Supervisory Board Meeting.

 

Limited seats, upon availability. Open to external researchers.

PROGRAM

Monday, 12th of December 2011

WELCOME
(Achaia Beach Hotel)

Registration. Welcome buffet. Opening of meeting.

13:30 – 15:00

Departure to the department of Materials Science

15.00

PART 1

COURSE ON COMPUTATIONAL MODELLISATION

Department of Materials Science, Computer Centre

Attendants: ERs + ESRs + registered external attendants

15:15 – 19.00

Overview of the course.

15:10 -15:20

Molecular properties from first principle calculations (Open source software will be provided) Dr. Christos Garoufalis

15:20 -16:45

Coffee-break

16.45 -17:15

Molecular properties from first principle calculations: hands on case studies

17:15 -19:00

Return to hotel

19:00


Tuesday, 13th of December 2011

PART 1

COURSE ON COMPUTATIONAL MODELLISATION

Department of Material Science, Computer Center

Attendants: ERs + ESRs + registered external attendants

09:30 – 19:00

Molecular dynamics simulations in soft mater: case studies, hands on exercises. (Prof. Vlasis Mavratzas, Dr. Al. Anastasiou and Dr. Orestis Alexiadis)

09:00 -11:00

Coffee-break

11:00-11:20

Semiempirical Calculations of physical /chemical properties of polymeric systems with biological function. Case studies, hands on exercises (Dr. Athanasios Chrisanthopoulos)

11:20 -13:30

Lunch at the university restaurant (Park de la Paix )

13:00 – 15:00

Modelling of Charge and Energy Transfer in dendrimeric sytems. (Dr. Ioannis Thanopoulos)

15:15 – 16:45

Coffee-break

16:45 – 17:00

Modelling of Charge and Energy Transfer in dendrimeric sytems: hands on, case studies. (Dr. Ioannis Thanopoulos)

17:00 – 19:00

Return to hotel

19:00

Wednesday, 14th of December 2011

PART 1

COURSE ON COMPUTATIONAL MODELLISATION

Conference and Cultural Centre (C.C.C.), Room II-9

Attendants: ERs + ESRs + registered external attendants

09:00 – 12.30

Modelling of self organisation in soft matter (liquid crystals, polymers, dendrimers, complex fluids and nanostructured soft materials) (Prof. Mark Wilson)

09:00 – 10:00

Coffee-break

10:00 – 10:15

Macromolecular simulations with Monte Carlo and Molecular dynamics methods (Prof. V. Mavrantzas)

10:15 – 12:30

Lunch

12:30 – 13:30

Part 2

8th Dendreamers meeting

Conference and Cultural Centre (C.C.C.), Room II-9

PLENARY SESSION (External Assessment Panel member + Fellows’ flash presentations)

Attendants: Board persons + ERs + ESRs + invited speakers/lecturers

flash presentation: 15 min including discussion

13:30 – 16:00


Thursday, 15th of December 2011

8th Dendreamers meeting

Conference and Cultural Centre (C.C.C.), Room II-9

Part 2

PLENARY SESSION (External Assessment Panel member + Fellows’ flash presentations)

Attendants: Board persons + ERs + ESRs + invited speakers/lecturers

09:00 – 11:00

Friday, 16th of December 2011

COURSE ON COMPUTATIONAL MODELLISATION

Department of Material Science, Computer Center

Attendants: ERs + ESRs + registered external attendants

08:45 – 09:00

Advanced Simulation techniques with hands on practice (Prof. M. Wilson)

09.00-11.00

Closing remarks. End of meeting.

11.00-11.15

 

 

 

Patras – Wednesday, 14th of December 2011

University of Patras

Conference and Cultural Centre (C.C.C.), Room II-9

08:45 – 09:00

 

COURSE ON COMPUTATIONAL MODELLISATION

Attendants: ERs + ESRs + registered external attendants

09:00 – 12.30

 

Modelling of self organisation in soft matter (liquid crystals, polymers, dendrimers, complex fluids and nanostructured soft materials) (Mark Wilson )

09:00 – 10:00

 

Coffee-break

10:00 – 10:15

 

Macromolecular simulations with Monte Carlo and Molecular dynamics methods (V. Mavrantzas)

10:15 – 12:30

 

Lunch

12:30 – 13:30

 

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