Radiochemical approaches for formation of endohedral fullerenes and MD simulation

simulation and experimental studies for prediction mineral scale formation in oil field during mixing of injection and formation water

abstract: mineral scaling in oil and gas production equipment is one of the most important problem that occurs while water injection and it has been recognized to be a major operational problem. the incompatibility between injected and formation waters may result in inorganic scale precipitation in the equipment and reservoir and then reduction of oil production rate and water injection rate. ...

Vibrational properties of noble gas endohedral fullerenes.

Analysis of IR and Raman spectra of Ar@C(60) and Kr@C(60) shows that the incorporation of noble gas atoms causes a blue shift of low energy vibrations, which have radial character, and a red shift of higher energy ones which have a tangential character movement. The mechanism of these phenomena is explained on the basis of ab initio numerical experiments with DFT and MP2 procedures. Methodologi...

Structural metastability of endohedral silicon fullerenes

Alex Willand,1 Matthias Gramzow,2 S. Alireza Ghasemi,1 Luigi Genovese,3 Thierry Deutsch,4 Karsten Reuter,2,5 and Stefan Goedecker1 1Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland 2Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany 3European Synchrotron Radiation Facility, 6 rue Horowitz, 38043 Grenoble, France 4INAC/SP2...

Computer Simulation of Formation of Carbon Fullerenes

In this contribution, we report on a study of the growth of fullerens and carbon nanotubes from small clusters. A key factor in molecular dynamics modeling is the choice of interatomic potential. Ab initio molecular dynamics requires extensive computer resources, so that is outside the scope of most complex systems. We have developed simpler molecular dynamics model of charges at bonds which ta...

Spin Quantum Computing with Endohedral Fullerenes