Abstract Download (8.38MB)

Name (Title):
Dr Roberto Scipioni
Affiliation:
MANA, International Center for materials
Nanoarchitectonics, International center for Young
Scientists, MANA, NIMS
Address:
1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan
Email: scipioni.roberto@nims.go.jp
Home Page:
Presentation Title:
Ab initio Molecular Dynamics: an atomic-scale simulation approach to nanoscience and
nanotechnology
Abstract:
In Materials Science, modeling is necessary in order to interpret experimental results as well
as predict new trends in experimental research. Molecular dynamics is an atomic-level
description of the evolution of different systems (gas, liquids bulk solids and surfaces) at different
thermodynamic conditions. Ab-initio molecular dynamics has the power of describing these
molecular systems without the limitations of empirical potentials, electrons being treated
explicitly at quantum mechanics level and forces on atoms computed from the full Hamiltonian.
Car-Parrinello molecular dynamics uses electrons and ions on the same level as
simultaneously time-evolving lagrangean variables, thus avoiding the cost of wavefunction recalculations
at each step.
In this talk I show the power of Car-Parrinello Molecular Dynamics applied to different
systems: from water solution, where NaCl solutions have been compared to pure water [1], to the
description of new organic molecules complimentary to fullerenes [2] to functionalization of
Carbon Nanotubes [3]. This technique can become an indispensable virtual laboratory for
materials modeling and materials architectonics for theoreticians and experimentalists alike.
Fig 1. Distributions of dipole for water
molecules for pure water (dashed) and a
solution containing 0..43 M of NaCl (solid)
(from [1]).
References:
1] R. Scipioni, D. Schmidt, M. Boero, J. Chem Phys.130 024502 (2009).
2] J. Hill, R. Scipioni, M.Boero et al, Phys. Chem. Chem Phys. (submitted).
3] M. Pumera, R. Scipioni, H. Iwai, et al. Chem. A Europ. J (submitted).
Oral Presentation 33
Fig 2 New found molecular structure of C48N8H64
confirmed using ab initio finite temperature Car
Parrinello Molecular Dynamics (from [2]).
33