Modeling and Computational Methods in Molecular Dynamics


Lunedi' 14 aprile alle ore 12.15 in aula 1BC/45 Torre Archimede la professoressa Maria Morandi Cecchi del Dipartimento di Matematica Pura e Applicata terra' un seminario dal titolo "Modeling and Computational Methods in Molecular Dynamics".

Nanotechnology involves understanding, controlling, and manipulating matter in the range of 1 to 100 nanometers,
where unique phenomena enable novel applications. One of the most important technologies, nanotechnology will impact every aspects of our lives from health care, to consumer product, communications, electronics, and safety. The nanoscale is the immediate length scale between systems of a few atoms and macroscopic objects. Nanoscale systems involve a number of atoms that is large enough so that a direct description of every atom is quite complex, but small enough that a continuum description is not valid. Second, at nano scale quantum and classical physics intersect. Because of these characteristic, nanosystems are very complex and their degrees of freedom are difficult to observe and manipulate experimentally. For these reasons, mathematical and computational methods are expected to play a major role in nanoscience, since they can provide effective theory and simulations for analysis and interpretation of experimental results, model-based prediction of nanoscale phenomena, and design control of nanoscale systems. Computational methods, such as density functional theory (DFT) and Kinetic Monte Carlo (KMC), have already had major success in nanoscience, and there are still many opportunities for further involvement of mathematics and computation in nanoscience. Furthermore, if the size of the systems is small enough to allow (expensive) molecular dynamics simulation that can be use as benchmarks for more efficient and less refined models of computational tools. In any case, mathematical models and computational tools for nanoengineering design have not yet reached, the flexibility and accuracy of those used in traditional applications of mechanics or of fluid mechanics. In this seminar a new method is presented to introduce modeling and succesful simulation in molecular dynamics.

Rif. int. M. Bardi, G. Colombo, A. Cesaroni