Molekulardynamische Simulationen zur Untersuchung von komplexen Reaktionsmechanismen, Kristallisationsprozessen und Phasenübergängen

• Applicant: Professor Dr. Dirk Zahn
• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces ; Physical Chemistry of Solids and Surfaces, Material Characterisation
• Term: from 2008 to 2010
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 66496172

• Final Report Year: 2010

Final Report Abstract

No abstract available

Publications

• Atomistic Mechanism of ZnO Nucleation from Ethanolic Solution: lon Association, Proton Transfer and Selforganization", Nano Letters, Vol. 8. 2008, Issue 8, pp 2336–2340.
  A. Kawska, P. Duchstein, O. Hochrein, D. Zahn
  
• Atomistic Simulation Study of Cu0.327Ni0.673 Alloys: from Solid Solution to Phase Segregation. Zeitschrift für anorganische und allgemeine Chemie, Vol. 634. 2008, Issue 14, pp. 2562–2566.
  D. Zahn, F. Haarmann, Y. Grin
  
• Length-dependent Nucleation Mechanisms rule the Vaporization of n-Alkanes. Chemical Physics Letters, Vol. 467. 2008, Issues 1–3, pp. 80–83.
  D. Zahn
  
• Minimum Energy Pathways of brittle and ductile Deformation/Fracture Processes. Journal of Chemical Physics, Vol. 128. 2008: 184707, pp. 184707-1-184707-6.
  D. Zahn
  
• On the Composition and atomic Arrangement of Calcium-deficient Hydroxyapatlte: An ab-initio Analysis", Journal of Solid State Chemistry, Vol. 181. 2008, Issue 8, pp. 1712–1716.
  D. Zahn, O. Hochrein
  
• On the generation of Intrinsic electric dipole fields as the basis for the understanding of the morphogenesis of fluoroapatite-gelatine nano-composites. Chemistry Central Journal, Vol. 2. 2008, Suppl 1: P39.
  R. Paparcone, N. Riemann, M. Zerara, J. Brickman, D. Zahn, P. Simon, R. Kniep,
  
• The Nucleation Mechanism of Fluorapatite-Collagen Composites: lon Association and Motif Control by Collagen Proteins. Angewandte Chemie, Vol. 120. 2008, Issue 27, pp. 5060–5063.
  A. Kawska, O. Hochrein, J. Brickmann, R. Kniep, D. Zahn
  
• Atomistic Mechanism of Superionic lon Conductivity in Fluorite. Solid State Ionics, Vol. 180. 2009, Issues 2–3, pp. 116–119.
  D. Zahn, O. Hochrein
  
• Atomistic Modelling of lon Aggregation from solution and the Self-Organization of nanocrystals and nanocomposites. 4th German Conference on Chemoinformatics: 22. CIC-Workshop. Chemistry Central Journal, Vol.3. 2009, Suppl 1: P33.
  A. Kawska, P. Duchstein, 0 . Hochrein, D. Zahn
  
• Modelling of Dislocation Patterns of small and high Angle Grain Boundaries in Aluminium", Computational Materials Science, Vol. 46. 2009, Issue 2, pp. 293–296.
  D. Zahn, H. TIatlik, D. Raabe
  
• Molecular dynamics modeling of nano-scale CaF2/BaF2 heterolayer Structures. Journal of Physical Chemistry C, Vol. 113. 2009, Issue 4, pp. 1315–1319.
  D. Zahn, O. Hochrein, X. Guo, J. Maier
  
• Molecular Dynamics Simulation of optimized Shearing Routes in single- and polycrystalline Aluminum. Computational Materials Science, Vol. 45. 2009, Issue 4, pp. 845–848.
  D. Zahn
  
• Motif Identification in Solid Materials. Zeitschrift für anorganische und allgemeine Chemie, Vol. 635. 2009, Issue 4-5, pp. 649–652.
  P. Duchstein, 0. Hochrein, D. Zahn
  
• On the Role of the Solvent In Biosystems: Atomistic Insights from Computer Simulations. Frontiers in Bioscience, Vol.14. 2009, Issue 9, pp. 3586-3593.
  D. Zahn
  
• Surface Effects in the pressure-induced Structural Transformation of a ZnO Nanorod. Zeitschrift für anorganische und allgemeine Chemie, Special Issue: Dedicated to Professor Martin Jansen on the Occasion of His 65th Birthday, Vol. 635. 2009, Issue 12, pp. 1773–1776.
  J. Frenzel, G. Seifert, D. Zahn
  
• Atomistic Characterisation of Li+ Mobility and Conductivity in Li7−xPS6−xIx Argyrodites from Molecular Dynamics Simulations, Solid-State NMR, and Impedance Spectroscopy. Chemistry - A European Journal, Vol. 16. 2010, Issue 28, pp. 8347–8354.
  O. Pecher. S.T, Kong. C. Reiner. H.J. Deiseroth, F. Haarmann, D. Zahn
  
• Lithium Argyrodites with Phosphorus and Arsenic: Order and Disorder of Lithium Atoms, Crystal Chemistry, and Phase Transitions. Chemistry - A European Journal, Vol. 16. 2010, Issue 7, pp. 2198–2206.
  S.T. Kong, H.J. Deiseroth, C. Reiner, Ö. Gün, E. Neumann, C. Ritter, D. Zahn
  
• Motif Reconstruction in Clusters and Layers: Benchmarks for the Kawska-Zahn Approach to model Crystal Formation. ChemPhysChem, Vol. 11. 2010, Issue 4, pp. 847–852.
  T. Milek, P. Duchstein, G. Seifert, D. Zahn
  
• Atomistic modeling of apatite-collagen composites from molecular dynamics simulations extended to hyperspace. Journal of Molecular Modeling, Vol. 17. 2011, Issue 1 , pp 73-79.
  P. Duchstein, D. Zahn
  
• Uncovering Molecular Processes in Crystal Nucleation and Growth by Using Molecular Simulation. Angewandte Chemie International Edition, Vol. 50. 2011, Issue 9, pp. 1996–2013.
  J. Anwar, D. Zahn