|Phone:||+49 711 685-63935|
|Fax:||+49 711 685-63658|
|Email:||mfyta _at_ icp.uni-stuttgart.de|
|Address:||Junior Prof Maria Fyta|
Institute for Computational Physics
There is an opening for a PhD student working on the multiscale modeling of biologically modified materials, as well as a position for a student (studentische Hilfskraft) (more details).
Our work is based on a variety of computational tools, ranging from classical (Monte-Carlo schemes within empirical potential approaches, Molecular Dynamics), semi-empirical (parametrized tight-binding schemes), quantum mechanical (implementations of the density functional theory), and multiscale methodologies (coupled Langevin molecular-dynamics and lattice-Boltzmann method for modeling molecular motion in a fluid solvent).
Integration of biomolecules and materials
DNA translocation through narrow pores
Optoelectronic and mechanical properties of carbon nanostructures
Ionic solutions in water
[More details will come soon...]
M. Fyta, Structural and technical details of the Kirkwood-Buff integrals from the optimization of ionic force fields: focus on fluorides, Europ. J. Phys. E. 35, 21 (2012).
M. Fyta and R.R. Netz, Ionic force field optimization based on single-ion and ion-pair solvation properties: going beyond standard mixing rules, J. Chem. Phys. 136(12), 124103 (2012).
M.Fyta, S. Melchionna, and S. Succi,Translocation of biomolecules through solid-state nanopores: theory meets experiments, J. Polym. Sci. B, 49, 985 (2011).
M. Fyta, I. Kalcher, L. Vrbka, J. Dzubiella, and R.R. Netz, Force field optimization of electrolyte solutions based on their thermodynamic properties , J. Chem. Phys, 132, 024911 (2010).
S. Melchionna, M. Bernaschi, M. Fyta, E. Kaxiras, and S. Succi, Quantized biopolymer translocation through nanopores: departure from simple scaling, Phys. Rev. E, 79 030901(R) (2009).
M. Fyta, Simone Melchionna, Efthimios Kaxiras, and Sauro Succi, Multiscale Simulation of Nanobiological flows, Computing in Science and Engineering, 10 10 (2008).
R. L. Barnett, P. Maragakis, A. Turner, M. Fyta, and E. Kaxiras, Multiscale model of electronic behavior and localization in stretched dry DNA, J. Mater. Sci., 42 8894 (2007).
M.G. Fyta, S. Melchionna, E. Kaxiras, and S. Succi, Multiscale coupling of molecular dynamics and hydrodynamics: application to DNA translocation through a nanopore, Multiscale Modeling and Simulation, 5, 1156 (2006).
M. G. Fyta, I. N. Remediakis, P. C. Kelires, and D. A. Papaconstantopoulos, Insights into the strength and fracture mechanisms of amorphous and nanocomposite carbon, Phys. Rev. Lett. 96, 185503 (2006).
M. G. Fyta and P. C. Kelires, Simulations of composite carbon films with nanotube inclusions, Appl. Phys. Lett. 86, 191916 (2005),
M. G. Fyta, I. N. Remediakis and P. C. Kelires, Energetics and stability of nanostructured amorphous carbon, Phys. Rev. B 67, 035423 (2003).