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
  (See online at https://dx.doi.org/10.1021/nl801169x)
• 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
  (See online at https://dx.doi.org/10.1002/zaac.200800345)
• Length-dependent Nucleation Mechanisms rule the Vaporization of n-Alkanes. Chemical Physics Letters, Vol. 467. 2008, Issues 1–3, pp. 80–83.
  D. Zahn
  (See online at https://dx.doi.org/10.1016/j.cplett.2008.10.075)
• 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
  (See online at https://dx.doi.org/10.1063/1.2918280)
• 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
  (See online at https://dx.doi.org/10.1016/j.jssc.2008.03.035)
• 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,
  (See online at https://dx.doi.org/10.1186/1752-153X-2-S1-P39)
• 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
  (See online at https://dx.doi.org/10.1002/ange.200800908)
• Atomistic Mechanism of Superionic lon Conductivity in Fluorite. Solid State Ionics, Vol. 180. 2009, Issues 2–3, pp. 116–119.
  D. Zahn, O. Hochrein
  (See online at https://dx.doi.org/10.1016/j.ssi.2008.11.011)
• 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
  (See online at https://dx.doi.org/10.1186/1752-153X-3-S1-P33)
• 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
  (See online at https://dx.doi.org/10.1016/j.commatsci.2009.02.036)
• 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
  (See online at https://dx.doi.org/10.1021/jp808658g)
• 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
  (See online at https://dx.doi.org/10.1016/j.commatsci.2008.12.002)
• 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
  (See online at https://dx.doi.org/10.1002/zaac.200900013)
• 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
  (See online at https://dx.doi.org/10.2741/3473)
• 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
  (See online at https://dx.doi.org/10.1002/zaac.200900260)
• 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
  (See online at https://dx.doi.org/10.1002/chem.201000501)
• 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
  (See online at https://dx.doi.org/10.1002/chem.200902470)
• 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
  (See online at https://dx.doi.org/10.1002/cphc.200900907)
• 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
  (See online at https://dx.doi.org/10.1007/s00894-010-0707-7)
• 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
  (See online at https://dx.doi.org/10.1002/anie.201000463)