University of Cagliari
“Challenging the spatial and temporal scales in molecular modeling and simulations”
03 May 2012
Dipartimento di Scienze Chimiche e Geologiche
&
Scuola di Dottorato in Scienze e Tecnologie Chimiche e Farmaceutiche
Il Prof. Aatto Laaksonen (Stockholm University, Sweden) terrà un ciclo di seminari intitolato: “Challenging the spatial and temporal scales in molecular modeling and simulations”. I seminari sono aperti a tutti gli interessati e si svolgeranno presso la Sala Riunioni sita al 1 piano del Dipartimento di Scienze Chimiche e Geologiche (Cittadella di Monserrato) secondo il seguente calendario:
3 Maggio 2012 (11:00-13:00)
7 Maggio 2012 (11:00-13:00)
10 Maggio 2012 (11:00-13:00)
14 Maggio 2012 (11:00-13:00)
7 Maggio 2012 (11:00-13:00)
10 Maggio 2012 (11:00-13:00)
14 Maggio 2012 (11:00-13:00)
Il corso è articolato come segue:
3 maggio ore 11-13 Lecture 1:
“Multiple length and time scales in Materials, Chemical and Biological systems”
Abstract: Discussion of basic concepts and strategies in modeling and simulations at different levels of physical description and how to connect them. Short introduction of available methods and areas of applications.
7 Maggio ore 11-13 Lecture 2:
“From first-principles to atomistic/molecular level and beyond with particles”
Abstract: Several (off-lattice) particle simulation methods are discussed with their advances and limitations from ab initio calculations to meso-scale soft particle simulations. Brownian dynamics and Dissipative Particle Dynamics as meso-scale methods are focused.
10 Maggio ore 11-13 Lecture 3:
“Lattice methods and non-particle methods”
Abstract: Lattice gas, Lattice Boltzmann and cellular automata are presented. Phase field modeling and kinetic Monte Carlo are introduced.
14 Maggio ore 11-13 Lecture 4:
“Multi-scale modeling and simulations”
Abstract: Different strategies for coarse-graining and multi-scale modeling are discussed based on vertical (hierarchical) and horizontal (concurrent) coupling as well as hybrid techniques. Examples and applications are shown.
Francesca Mocci, PhD
Dipartimento di Scienze Chimiche e Geologiche,
Università di Cagliari
Phone:+39 070 675 4390 (Office)/ 4359(Lab)
Fax: +39 070 675 4388
E-mail: fmocci@unica.it