Wordmark GFZ Potsdam

Publications

 
(Co) Author: Jahn, S.
(since 2003) [ All ]
  Paper (ISI journals)  
2013





2012




  • Haigis, V.; Jahn, S. (2012): Molecular dynamics simulations of Y in silicate melts and implications for element partitioning. Mineralogical Magazine, 76, 6, 1796.
    | EDOC: 19007 | 


  • Jahn, S. (2012): Shear deformation of olivine at high pressures and temperatures: An atomic scale perspective. Mineralogical Magazine, 76, 6, 1892.
    | EDOC: 19006 | 


  • Kowalski, P.; Wunder, B.; Jahn, S. (2012): Prediction of B, Li and Si equilibrium isotope fractionation between minerals, aqueous solutions, melts and metals at high P and T. Mineralogical Magazine, 76, 6, 1955.
    | EDOC: 19008 | 






2011






  • Kowalski, P. M.; Jahn, S. (2011): Computation of Li equilibrium isotope fractionation between minerals and aqueous solution. Mineralogical Magazine, 75, 3, 1231.
    | EDOC: 17409 | 





2010

  • Jahn, S. (2010): Aqueous fluids at high pressures and temperatures: Insights from molecular simulations and experiments. Geochimica et Cosmochimica Acta, 74, 12, Suppl. 1, A455.
    | EDOC: 14928 | 

  • Jahn, S. (2010): Integral modeling approach to study the phase behavior of complex solids: application to phase transitions in MgSiO3 pyroxenes. Acta Crystallographica Section A, A66, 535-541.
    | EDOC: 15326 | 10.1107/S0108767310026449 | PDF | 

  • Jahn, S.; Schmidt, C. (2010): Speciation in Aqueous MgSO4 Fluids at High Pressures and High Temperatures from ab Initio Molecular Dynamics and Raman Spectroscopy. Journal of Physical Chemistry B, 114, 47, 15565-15572.
    | EDOC: 16126 | 10.1021/jp101749h | PDF | 

  • Spiekermann, G.; Jahn, S. (2010): Ab initio molecular dynamics study of single phase SiO2-H2O fluids at supercritical conditions. Geochimica et Cosmochimica Acta, 74, 12, Suppl. 1, A982.
    | EDOC: 14929 | 

2009




  • Jahn, S.; Wunder, B. (2009): Lithium speciation in aqueous fluids at high P and T studied by ab initio molecular dynamics and consequences for Li-isotope fractionation between minerals and fluids. Geochimica et Cosmochimica Acta, 73, 18, 5428-5434.
    | EDOC: 13268 | 10.1016/j.gca.2009.06.017 | PDF | 



2008


  • Jahn, S. (2008): Atomic structure and transport properties of MgO-Al2O3 melts: A molecular dynamics simulation study. American Mineralogist, 93, 10, 1486-1492.
    | EDOC: 11980 | 10.2138/am.2008.2873 | PDF | 


  • Jahn, S.; Madden, P. A. (2008): Atomic dynamics of alumina melt: A molecular dynamics simulation study. Condensed Matter Physics, 11, 1(53), 169-178.
    | EDOC: 11100 | PDF | 



2007




  • Jahn, S.; Martonák, R. (2007): Plastic deformation of orthoenstatite and the ortho- to high-P clinoenstatite transition studied by atomistic simulation. Geochimica et Cosmochimica Acta, 71, 15, Suppl. 1, A438.
    | EDOC: 10131 | 




  • Wunder, B.; Jahn, S.; Meixner, A. (2007): Ab initio molecular dynamics study of Li speciation in aqueous fluid at high pressure. Geochimica et Cosmochimica Acta, 71, 15, Suppl. 1, A1128.
    | EDOC: 10132 | 

2006





2005



2004






2003


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  Paper (further journals)  
2013


2006

  • Jahn, S. (2006): 'Non-simple liquids' - a challenge for neutron Brillouin scattering?. Journal of Neutron Research, 14, 4, 297-302.
    | EDOC: 9526 | 

2005


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  Chapter in Book  
2008


  • Jahn, S. (2008): Fluids under extreme conditions of pressure and temperature and their role in geological processes. - In: Münster, G.; Wolf, D.; Kremer, M. (Eds.), NIC Symposium 2008 : symposium, 20-21 February 2008, Forschungszentrum Jülich ; proceedings, Forschungszentrum Jülich, 281-288.
    | EDOC: 11002 | 

2007

  • Jahn, S. (2007): Development of advanced interatomic potentials for ionic materials. Science and Supercomputing in Europe - report 2006, CINECA Consorzio Interuniversitario, 126-129.
    | EDOC: 10501 | 

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  Conference Paper  
2012

  • Dubrail, J.; Jahn, S.; Wilke, M. (2012): Complexation of Zr and Hf in subduction zone fluids: Insights from ab initio molecular dynamics and x-ray absorption spectroscopy. General Assembly European Geosciences Union (Vienna, Austria 2012).
    | EDOC: 18409 | 

  • Haigis, V.; Salanne, M.; Jahn, S. (2012): Thermal conductivity of minerals in the Earth's lower mantle from molecular dynamics. 1st European Mineralogical Conference - EMC (Frankfurt/Main, Germany 2012), EMC2012-259.
    | EDOC: 19089 | 

  • Jahn, S.; Gurmani, S. F.; Adjaoud, O. (2012): Atomic scale modeling of forsterite: grain boundary structure, self-diffusion and rheological properties. Conference Abstracts, 14th International Conference Experimental Mineralogy Petrology Geochemistry - EMPG (Kiel, Germany 2012), 80.
    | EDOC: 18266 | 


  • Jahn, S.; Spiekermann, G.; Schmidt, C. (2012): Vibrational properties of liquid and supercritical water: Insights from ab initio molecular dynamics and Raman spectroscopy. 1st European Mineralogical Conference - EMC (Frankfurt/Main, Germany 2012), EMC2012-509.
    | EDOC: 19094 | 

  • Konrad-Schmolke, M.; Jahn, S. (2012): Modeling fluid- and trace element-fluxes in subducted slabs utilising two-dimensional thermodynamic and trace element models. AGU 2012 Fall Meeting (San Francisco, USA 2012).
    | EDOC: 20696 | 

  • Konrad-Schmolke, M.; Poehle, M.; Jahn, S. (2012): Constraining fluid fluxes in subducted slabs with two-dimensional thermodynamic and trace element models of subduction zones. General Assembly European Geosciences Union (Vienna, Austria 2012).
    | EDOC: 18410 | 

  • Kowalski, P. M.; Jahn, S.; Wunder, B. (2012): Tracing mass transfer in the subduction cycle: investigation of Li and B equilibrium isotope fractionation between minerals and aqueous fluids at high P and T. 1st European Mineralogical Conference - EMC (Frankfurt/Main, Germany 2012), EMC2012-711.
    | EDOC: 19095 | 

  • Kowalski, P. M.; Wunder, B.; Jahn, S. (2012): Prediction of Li and B equilibrium isotope fractionation between minerals and aqueous fluids at high P and T. Conference Abstracts, 14th International Conference Experimental Mineralogy Petrology Geochemistry - EMPG (Kiel, Germany 2012), 90.
    | EDOC: 18271 | 







2011

  • Adjaoud, O.; Jahn, S. (2011): Grain boundary diffusion in Mg2SiO4 forsterite: Insights from Molecular dynamics simulations. Joint Meeting DGK, DMG, ÖMG 'Crystals, Minerals and Materials' (Salzburg, Austria 2011), 55.
    | EDOC: 17432 | 



  • Dubrail, J.; Jahn, S.; Wilke, M.; Schmidt, C. (2011): Complexation of high-field strength elements in subduction zone aqueous fluids: Ab initio molecular dynamics and X-Ray absorption spectroscopy. 7th European Conference on Mineralogy and Spectroscopy - ECMS 2011 (Potsdam, Germany 2011), 24.
    | EDOC: 17517 | 




  • Jahn, S. (2011): From first-principles to geological processes. Joint Meeting DGK, DMG, ÖMG 'Crystals, Minerals and Materials' (Salzburg, Austria 2011), 3.
    | EDOC: 17439 | 

  • Jahn, S. (2011): Structure and Properties of Geological Melts and Fluids: A Combined Experimental and Computational Approach. CECAM-HQ-EPFL Workshop: Dynamical Properties of Earth and Planetary Sciences (Lausanne, Switzerland 2011), 8.
    | EDOC: 17512 | 

  • Jahn, S.; Haigis, V.; Salanne, M. (2011): Thermal conductivity of MgO and MgSiO3 at lower mantle conditions from molecular dynamics simulations. AGU 2011 Fall Meeting (San Francisco, USA 2011).
    | EDOC: 18002 | 

  • Jahn, S.; Haigis, V.; Spiekermann, G. (2011): Structure and properties of CaO-Al2O3-SiO2 melts: Insights from molecular dynamics simulations. 9th Silicate Melt Workshop (La Petite Pierre, France 2011), 40.
    | EDOC: 17509 | 


  • Kowalski, P. M.; Jahn, S.; Wunder, B. (2011): First principles calculation of B and Li equilibrium isotope fractionation between minerals and aqueous solutions. CECAM-HQ-EPFL Workshop: Dynamical Properties of Earth and Planetary Sciences (Lausanne, Switzerland 2011).
    | EDOC: 17505 | 

  • Kowalski, P.; Jahn, S.; Wunder, B. (2011): Ab initio calculations of Li and B equilibrium isotope fractionation between high-P and -T minerals and aqueous fluids. AGU 2011 Fall Meeting (San Francisco, USA 2011).
    | EDOC: 17996 | 

  • Kowalski, P.; Jahn, S.; Wunder, B. (2011): Li and B equilibrium isotope fractionation between minerals and aqueous solution from first principles calculations. Joint Meeting DGK, DMG, ÖMG 'Crystals, Minerals and Materials' (Salzburg, Austria 2011), 25.
    | EDOC: 17438 | 




2010

  • Adjaoud, O.; Jahn, S. (2010): Atomic structures and energies of grain boundaries in Mg2SiO4 forsterite from atomistic modelling. IMA 2010 - 20th General Meeting of the International Mineralogical Association (Budapest, Hungary 2010), 799.
    | EDOC: 15452 | 



  • Haigis, V.; Jahn, S. (2010): Atomistic simulation approach to trace element partitioning between silicate melts. Abstract Book, 88. Jahrestagung der Deutschen Mineralogischen Gesellschaft - From Dust to Dust - (Münster 2010).
    | EDOC: 15805 | 

  • Jahn, S. (2010): Computational mineral physics with advanced interaction models. First International Workshop on Nanoscale Modeling and Simulation: Applications to geomaterials and earth from the inner core to the surface (Lille, France 2010).
    | EDOC: 15836 | 

  • Jahn, S. (2010): First-principles study of elastic properties and displacive phase transitions in MgSiO3 enstatites. General Assembly European Geosciences Union (EGU) (Vienna, Austria 2010).
    | EDOC: 16300 | 

  • Jahn, S. (2010): Fluids under extreme conditions of pressure and temperature: insights from ab initio molecular dynamics simulations. 2nd Potsdam ILP Conference 'Solid Earth - Basic Science for the Human Habitat' (Potsdam 2010).
    | EDOC: 16162 | 10.2312/GFZ.ILP032 | 

  • Jahn, S. (2010): Metadynamics simulation study of the olivine-ringwoodite phase transition. General Assembly European Geosciences Union (Vienna, Austria 2010).
    | EDOC: 16303 | 

  • Jahn, S. (2010): Shear deformation and phase transitions in mantle minerals studied by atomic scale simulations. 26th European Crystallographic Meeting - ECM 26 (Darmstadt 2010).
    | EDOC: 15534 | 

  • Jahn, S. (2010): Speciation in aqueous fluids at extreme conditions studied by ab initio molecular dynamics. Abstract Book, PSIk-2010 Conference: Ab initio (from the electronic structure) calculations of processes in materials and (bio)molecules (Berlin 2010), 234-235.
    | EDOC: 15729 | 

  • Jahn, S.; Kowalski, P.; Wunder, B. (2010): Li isotope fractionation between fluids and minerals: Insights from experiments and simulations. Abstract Book, 88. Jahrestagung der Deutschen Mineralogischen Gesellschaft - From Dust to Dust - (Münster 2010), S11-T09.
    | EDOC: 15802 | 


  • Spiekermann, G.; Jahn, S. (2010): SiO2-H2O fluid at supercritical conditions studied by ab initio molecular dynamics. Abstract Book, PSIk-2010 Conference: Ab initio (from the electronic structure) calculations of processes in materials and (bio)molecules (Berlin 2010), 94.
    | EDOC: 15713 | 

  • Spiekermann, G.; Jahn, S. (2010): Supercritical H2O-SiO2 fluid studied by ab initio molecular dynamics. Abstract Book, 88. Jahrestagung der Deutschen Mineralogischen Gesellschaft - From Dust to Dust - (Münster 2010), P11-06.
    | EDOC: 15806 | 

  • Wunder, B.; Jahn, S.; Romer, R. L.; Heinrich, W. (2010): Li-isotope mineral-fluid fractionation: Evidence from experiments and atomistic modeling. 13th International Conference on Experimental Mineralogy, Petrology, Geochemistry (EMPG) (Toulouse, France 2010).
    | EDOC: 15309 | 

2009

  • Adjaoud, O.; Jahn, S. (2009): Atomistic modeling of grain boundaries in forsterite. 87. Jahrestagung der Deutschen Mineralogischen Gesellschaft (Halle/Saale 2009), 17.
    | EDOC: 13716 | 



  • Jahn, S. (2009): Phase behavior of MgSiO pyroxenes at high pressure using a combination of atomistic simulation methods. Structural Transitions in Solids: Theory, Simulations, Experiments and Visualization Techniques (Lugano, Switzerland 2009), 32.
    | EDOC: 14302 | 

  • Jahn, S. (2009): Properties of oxide and silicate melts from molecular dynamics simulations. Workshop on Topology, Structure and Dynamics of Non-Crystalline Solids (Paris, France 2009), 19.
    | EDOC: 14303 | 

  • Jahn, S.; Schmidt, C. (2009): Speciation in concentrated NaCl aqueous solutions at high pressure and high temperature: Insights from ab initio molecular dynamics simulations. AGU 2009 Fall Meeting (San Francisco 2009), V52A-05.
    | EDOC: 14300 | 

2008


  • Jahn, S. (2008): Large scale computations using potential models. Workshop on ab initio calculations in geosciences (Cracow, Poland 2008), 19.
    | EDOC: 12135 | 

  • Jahn, S. (2008): Speciation in aqueous fluids at high pressure and high temperature by ab initio molecular dynamics. 15th International Conference on the Properties of Water and Steam (Berlin, Germany 2008), 124.
    | EDOC: 11869 | 

  • Jahn, S. (2008): Structure of aqueous magnesium sulfate solutions at high pressure: an ab initio molecular dynamics simulation study. 7th Liquid Matter Conference (Lund, Sweden 2008).
    | EDOC: 11524 | 

  • Jahn, S.; Madden, P. A. (2008): Collective atomic dynamics and relaxation processes in Al2O3 melt. 72nd annual meeting and DPG spring meeting of the Condensed Matter Section and the divisions: Physics Education, History of Physics, Radiation and Medical Physics as well as the working groups, Annual Meeting of the DPG and DPG Spring Meeting of the Condensed Matter Section (Berlin 2008), 278.
    | EDOC: 11004 | 

  • Jahn, S.; Martonak, R. (2008): Protoenstatite at High Pressure and the Proto- to High-Pressure Clinoenstatite Transition Studied by Atomistic Simulations. 86. Jahrestagung der Deutschen Mineralogischen Gesellschaft (Berlin 2008), 73.
    | EDOC: 11951 | 

  • Jahn, S.; Ollivier, J.; Demmel, F. (2008): Fast ionic mobility in cryolite studied by quasielastic neutron scattering. 72nd annual meeting and DPG spring meeting of the Condensed Matter Section and the divisions: Physics Education, History of Physics, Radiation and Medical Physics as well as the working groups, Annual Meeting of the DPG and DPG Spring Meeting of the Condensed Matter Section (Berlin 2008), 506.
    | EDOC: 11005 | 

  • Jahn, S.; Schmidt, C. (2008): Speciation in aqueous MgSO4 fluid at high pressures and temperatures studied by first-principles modeling and Raman spectroscopy. AGU 2008 Fall Meeting (San Francisco, USA 2008).
    | EDOC: 16368 | 

2007


  • Jahn, S. (2007): Structure and transport properties of MgSiO3-CaSiO3 melts up to pressures of 20 GPa: A molecular dynamics simulation study. Programme and Abstracts, 8th Silicate Melt Workshop (La Petite Pierre, France 2007).
    | EDOC: 10361 | 

  • Jahn, S.; Demmel, F.; Ollivier, J. (2007): Diffusion processes and premelting in cryolite studied by quasielastic neutron scattering. Frontiers in Mineral Sciences 2007 (Cambridge, UK 2007), 155-156.
    | EDOC: 9889 | 

2006

  • Jahn, S. (2006): Advanced interatomic potentials for large scale simulations of minerals and melts. CECAM / PSI-K Workshop on Mineral Physics with Computation and Experiment (Lyon, France, 2006), 19.
    | EDOC: 8943 | 

  • Jahn, S. (2006): Atomic structure and transport coefficients of Mg-Al-Si-O melts at high pressures and temperatures: A molecular dynamics simulation study. 19th General Meeting of the International Mineralogical Association (Kobe, Japan 2006), 156.
    | EDOC: 9010 | 

  • Jahn, S. (2006): Atomic structure and transport properties of oxide and silicate melts studied by molecular dynamics simulation. 84. Jahrestagung der Deutschen Mineralogischen Gesellschaft (Hannover 2006).
    | EDOC: 9011 | 

  • Jahn, S. (2006): Atomistic modeling of minerals at high pressure. 19th Kongsberg Seminar 'Deformation on all Scales' (Kongsberg, Norway 2006), 11-12.
    | EDOC: 8743 | 

  • Jahn, S. (2006): High pressure structural phase transitions in minerals studied by molecular dynamics simulation. 84. Jahrestagung der Deutschen Mineralogischen Gesellschaft (Hannover 2006), 62.
    | EDOC: 9013 | 

  • Madden, P. A.; Jahn, S. (2006): Atomistic simulation of minerals and melts using advanced interatomic potentials derived from first-principles DFT calculations. 19th General Meeting of the International Mineralogical Association (Kobe, Japan 2006), 121.
    | EDOC: 9009 | 

2005

  • Jahn, S. (2005): Modellierung thermoelastischer Eigenschaften von Mineralen mit transferierbaren interatomaren Potentialen. 83. Jahrestagung der Deutschen Mineralogischen Gesellschaft (Aachen 2005), 59.
    | EDOC: 7275 | 

  • Jahn, S.; Aguado, A.; Madden, P. A. (2005): Development of transferable interatomic potentials for oxides and silicates using DFT calculations. 15th Annual Goldschmidt Conference (Moscow, Idaho, USA 2005), A508.
    | EDOC: 6495 | 

  • Jahn, S.; Demmel, F. (2005): Diffusionsdynamik und Vorschmelzen in Kryolith. 83. Jahrestagung der Deutschen Mineralogischen Gesellschaft (Aachen 2005), 60.
    | EDOC: 7274 | 

  • Jahn, S.; Madden, P. A. (2005): Atomic structure and dynamics of alumina melt: A computer simulation study. 69. Jahrestagung der Deutschen Physikalischen Gesellschaft (Berlin 2005), 225.
    | EDOC: 6406 | 


2004

  • Jahn, S.; Aguado, A.; Madden, P. A. (2004): Generation of transferable interatomic potentials for oxide materials from ab initio DFT calculations. CECAM Workshop. First-Principles Simulations: Perspectives and Challenges in Mineral Sciences (Lyon, France 2004), 181-187.
    | EDOC: 6082 | 

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