Low Dimensional System Molecular Dynamics: a powerful Fortran suite specifically designed for the study of metallic nanoparticles
Started in last century (1998/99) as part of my Msci and PhD work, under the supervision of Riccardo Ferrando (Genova University, Itay), LoDiS started to take shape as a modification of an existing Molecular Dynamics code, developed by the Treglia's group (CNRS, Marseille, France). In 2004, I rewrote it using a simple module structure, maintaining many of the Italian and French names and comments together with a bit of English, to testify the history of the code and its intrinsic European nature. I always keep it close to my person, on a laptop, whether it's at my office desk or in luggage as I travel. In the last few years, many of my students (PhD, Master and undergrads) have had the chance to enjoy LoDiS, tinkering, improving and adding to its possibilities. Apart lecturing on Globish, the package is now capable to do molecular dynamics, iterative temperature MD, metadynamics of free and supported metallic and bi-metallic nanoparticles. Among others, it is useful for the study of
- martensitic transitions and solid-solid rearrangements - nanothermodynamics - nucleation processes - growth (one-by-one and coalescence) - vibrational spectrum
It is computationally inexpensive (it runs on a laptop), no particular size limitations (we have done up to several thousands of atoms ~10nm) but it may need some storage space if you simulate for a long time. Recently we have had two complementary facilities: env-LoDiS and cat-LoDiS. The former regards the implementation of a force-field to mimic an implicit solvent around the nanoparticles have been added. We observe the effect of various solvents on shape stability as well as phase changes and structural rearrangements. The current version includes an auto-velocity correlation function algorithm to allow for spectral density investigations and is available for download from the GitHub page. The latter are two post-processing for an estimate of the reactivity of metallic nanoparticles during the conversion of oxygen, where the cluster (metallic substrate and acting as catalyst of the reaction) is allowed to move and the population of active sites could vary during the time.
If you are interested in contributing to the LoDiS project or assistance regarding its use, please contact Francesca or visit the LoDiS GitHub page.
Still looking for a geometrical shape in the portable xyz-format? Stop looking and please write an email to Francesca For sub nano clusters we have plenty structures you can enjoy to explore. We don't have the one you were looking for... We can 'create' it for you and your research.