Multiscale modeling and tribosimulation

Fraunhofer Institute for Mechanics of Materials IWM

© Fraunhofer IWM

We perform numerical simulations on various scales into the static and dynamic properties of material systems in order to understand the relationship between the macroscopic material, component and process properties and the micro-structural mechanisms. This allows us to bridge the gap between quantum theory, atomistics, mesoscopy and continuum theories to make fundamental improvements to industrial material synthesis methods and process controls. Our findings are used to reduce friction and wear in tribological systems as well as in the knowledge-based design of nano-materials and suspensions.

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SimPARTIX® is an innovative and powerful simulation tool for modeling the dynamics of granular materials and complex fluids on the basis of particles: www.simpartix.com

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Services

  • Simulations as a 'numerical magnifying glass' for identifying nano and micro-scale design rules.
  • Development of methods and algorithms for our partners’ multiscale problems.
  • Knowledge-based reduction of trial-and-error iterations during product development.
  • Modeling of tribological systems with the aim of minimizing friction and wear.
  • Mechanism-based simulations of various coating processes.
  • Meso-particle descriptions of granular materials and fluid processes in complex fluids (e.g. suspensions)
  • Maximization of the inherent potential of nano-technology by predicting new large-scale effects.

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Multiscale modeling

Continuum description of processes and materials requires reliable constitutive material equations to successfully predict material and component behavior. In the past, an empirical formulation of these constitutive laws was usually the only possibility. Now, however, they can be reduced to their basic mechanisms through mesoscopic, atomistic, and quantum mechanical modeling and significantly improved. Scale coupling allows for a seamless description of material systems through elementary electronic and atomistic processes, where information is passed from the nano scale to the macro scale by means of a simulation chain.

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Nanotribology

The complexity of friction phenomena results from their being inherently multiscale. The computer aided design of tribocontacts is therefore able to handle all scales of the atomistic description of the contact up to the elasto-hydrodynamics of the lubrication gap. Quantum chemical calculations describe possible reactions between basic lubricants, additives, oxygen and the involved surface. Molecular dynamic simulations provide the boundary conditions for continuum-mechanical lubricant simulations. Molecular dynamic and mesodynamic simulations shed light on the impact of micro - and nanostructuring of tribo surfaces on friction behavior and prescribe design rules for structuring. Mesoscopic modelling of the dynamics of non-Newtonian lubricants contributes to the optimization of shear flows.

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Layer growth processes

The optimum design of coating processes is still complicated by the need for a large number of preliminary tests. The simulation helps here to drastically reduce the process window, identifying the relevant microscopic mechanisms that lead to a desired microstructure or topography.

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Particle simulation

Particle-based simulation methods are used and further developed to simulate the manufacturing processes with particle materials, liquids or suspensions. The discrete element method (DEM) describes the morphology, interaction and dynamics of individual grains. When combined with dissipative particle dynamics (DPD), it is well suited for the simulation of suspensions, such as those used as an abrasive in silicon wafer wire-sawing. Fluids with complex rheology can be described with the aid of smoothed particle hydrodynamics (SPH). Particle-based simulation methods can thus be considered a complement to the continuum-mechanical process and component simulation using the finite element method (FEM). Their use is particularly useful if a process is dominated by the granular or fluidic nature of a material.

SimPARTIX is an innovative and powerful simulation tool for modeling the dynamics of granular materials and complex fluids on the basis of particles. Through analysis and high-resolution 3D visualization of simulations, we can achieve in-depth insights into the process dynamics.

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Nanomaterials

Scale approaches are often used in the miniaturization of components, i.e. one assumes that the physics that exist in large systems also hold true on a small scale. However, if the dimensions of a component or a material’s structural unit exceed a certain intrinsic size (for example, the de-Broglie wavelength of conduction electrons), the material can exhibit completely new properties. The hopes frequently placed in nanotechnology are reliant on the possibility of controlling these properties through the size of the system. Theoretical predictions are particularly valuable here, as they help to limit to a minimum the expensive trial and error loop. The applications range from the amplification of light metals with carbon nanotubes through the design of nanocatalysts to electronic transport in nanosystems.

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Nanocatalysts

The search for optimal catalytic systems benefits from a fundamental understanding of the energetics and steric effects of the desired chemical reactions. Detailed calculations of heterogeneous catalysts can be carried out using density functional theory. Catalysts from supported nanoclusters are particularly interesting in this respect, because they often have higher catalytic activity than the corresponding systems with larger active centers.

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Nano- and microfluidics

The flow of small quantities of liquids in containers, as well as with free surfaces, can be simulated very realistically using molecular dynamics and smoothed particle hydrodynamics. Beneficiaries of these calculations include designers of nano - and microfluidic components, such as capillary pumps, injection nozzles and fluid switches. Tribology also benefits from a better understanding of lubrication dynamics in narrow crevices.

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Li-Ion batteries

Modern battery technology increasingly relies on nano-structured materials for cathodes and anodes. Using atomistic methods, it is possible to represent the transport processes to the surface, the intercalation of lithium in the materials, and any chemical degeneration mechanisms of the electrolytes on the electrodes. This supports the process understanding, which in turn can be used to optimise the materials involved.

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Carbon nanotubes

As described in the quote from Nobel laureate Richard E. Smalley, the outstanding electrical and mechanical properties of carbon nanotubes (CNT) offer a very promising future for applications in electronics, as well as being candidates for the targeted improvement of material properties of hybrid CNT systems. Simulation methods from density functional theory to molecular dynamics deliver important results about the intrinsic properties of CNT. But above all they lead to an understanding of the interaction of CNT with external systems in application-relevant situations.

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Publications

Publications of group Multiscale modeling and tribosimulation:

2016

  • Caccamo L.; Cocco G.; Martín G.; Zhou H.; Fundling S.; Gad A.; Mohajerani M.S.; Abdelfatah M.; Estradé S.; Peiró F.; Dziony W.; Bremers H.; Hangleiter A.; Mayrhofer L.; Lilienkamp G.; Moseler M.; Daum W.; Waag A.; Insights into interfacial changes and photoelectrochemical stability of InxGa1–xN (0001) photoanode Surfaces in liquid environments, ACS Applied Materials & Interfaces 8 (2016) 8232–8238 Abstract
  • Mayrhofer, L.; Moras, G.; Mulakaluri, N.; Rajagopalan, S.; Stevens, P. A.; Moseler M.; Fluorine-terminated diamond surfaces as dense dipole lattices: The electrostatic origin of polar hydrophobicity, Journal of the American Chemical Society 138 (2016) 4018–4028 Abstract
  • Mehta, M.; Kodan, N.; Kumar, S.; Kaushal, A.; Mayrhofer, L.; Walter, M.; Moseler, M.; Dey, A.; Hydrogen treated anatase TiO2: a new experimental approach and further insights from theory, Journal of Materials Chemistry A 4 (2016) 2670-2681 Abstract
  • Mettenboerger, A.; Gonullu, Y.; Fischer, T.; Heisig, T.; Sasinska, A.; Maccato, C.; Carraro, G.; Sada, C.; Barreca, D.; Mayrhofer, L.; Moseler, M.; Held, A.; Mathur, S.; Interfacial insight in multi-junction metal oxide photoanodes for water splitting applications, Nano Energy 19 (2016) 415-427 Abstract
  • Primc, D.; Zeng, G. B.; Leute, R.; Walter, M.; Mayrhofer, L.; Niederberger, M.; Chemical substitution - Alignment of the surface potentials for efficient charge transport in nanocrystalline TiO2 photocatalysts, Chemistry of Materials 28 (2016) 4223-4230
  • Savio, D.; Pastewka, L.; Gumbsch, P.; Boundary lubrication of heterogeneous surfaces and the onset of cavitation in frictional contacts, Science Advances 2 (2016)

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2015

  • Carraro, G.; Maccato, C.; Gasparotto, A.; Barreca, D.; Walter, M.; Mayrhofer, L.; Moseler, M.; Venzo, A.; Seraglia, R.; Marega, C.; An old workhorse for new applications: Fe(dpm)3 as a precursor for low-temperature PECVD of iron(III) oxide; Physical Chemistry Chemical Physics PCCP 17 (2015) 11174-11181 Abstract
  • De Barros Bouchet, M. I.; Matta, C.; Vacher, B.; Le-Mogne, Th.; Martin, J. M.; von Lautz, J. C.; Ma, T.; Pastewka, L.; Otschik, J.; Gumbsch, P.; Moseler, M.; Energy filtering transmission electron microscopy and atomistic simulations of tribo-induced hybridization change of nanocrystalline diamond coating Carbon 87 (2015) 317-329 Abstract
  • Lagger, H.; Breinlinger, T.; Di Renzo, A.; Di Maio, F. P.; Korvink, J.; Moseler, M.; Bierwisch, C.; Influence of hydrodynamic drag model on shear stress in the simulation of magnetorheological fluids; Journal of Non-Newtonian Fluid Mechanics 218 (2015) 16-26 Abstract
  • Lepcha, A.; Maccato, C.; Mettenbörger, A.; Andreu, T.; Mayrhofer, L.; Walter, M.; Olthof, S.; Ruoko, T.-P.; Klein, A.; Moseler, M.; Meerholz, K.; Morante, J. R.; Barreca, D.; Mathur, S.; Electrospun black titania nanofibers: Influence of hydrogen plasma-induced disorder on the electronic structure and photoelectrochemical performance; The Journal of Physical Chemistry C 119/33 (2015) 18835−18842 Abstract
  • Li, K.; Amann, T.; List, M.; Walter, M.; Moseler, M.; Kailer, A.; Rühe, J.; Ultralow friction of steel surfaces using a 1,3-diketone lubricant in the thin film lubrication regime; Langmuir 31/40 (2015) 11033–11039 Abstract
  • Peguiron, A.; Colombi Ciacchi, L. ; De Vita, A.; Kermode, J. R.; Moras, G.; Accuracy of buffered-force QM/MM simulations of silica; The Journal of Chemical Physics 142/6 (2015) 064116 1-12 Full Text
  • Stoyanov, P.; Merz, R.; Romero, P.; Wählisch, F. C.; Torrents Abad, O.; Gralla, R.; Stemmer, P.; Kopnarski, M.; Moseler, M.; Bennewitz, R.; Dienwiebel, M.; Surface softening in metal-ceramic sliding contacts: an experimental and numerical investigation ACS Nano 9/2 (2015) 1478–1491 Abstract
  • Würdemann, R.; Kristoffersen, H. H.; Moseler, M.; Walter, M.; Density functional theory and chromium: Insights from the dimers; The Journal of Chemical Physics 142/12 (2015) 124316 1-9 Abstract

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2014

  • Beckmann, N.; Romero, P. A.; Linsler, D.; Dienwiebel, M.; Stolz, U.; Moseler, M.; Gumbsch, P.; Origins of folding instabilities on polycrystalline metal surfaces Physical Review Applied 2/6 (2014) 064004 1-7 Abstract
  • Hoffmann, M. W. G.; Prades, J. D.; Mayrhofer, L.; Hernandez-Ramirez, F.; Jarvi, T. T.; Moseler, M.; Waag, A.; Shen, H.; Highly selective SAM-nanowire hybrid NO2 sensor: insight into charge transfer dynamics and alignment of frontier molecular orbitals; Advanced Functional Materials 24 (2014) 595-602 Abstract
  • Hoffmann, M. W. G.; Mayrhofer, L.; Casals, O.; Caccamo, L.; Hernandez-Ramirez, F.; Lilienkamp, G.; Daum, W.; Moseler, M.; Waag, A.; Shen, H.; Prades, J. D.; A highly selective and self-powered gas sensor via organic surface functionalization of p-Si/n-ZnO diodes; Advanced Materials 26/47 (2014) 8017-8022 Abstract
  • Hassan, M.; Walter, M.; Moseler, M.; Interactions of polymers with reduced graphene oxide: van der Waals binding energies of benzene on graphene with defects; Physical Chemistry Chemical Physics PCCP 16 (2014) 33-37 Abstract
  • Held, A.; Walter, M.; Simplified continuum solvent model with a smooth cavity based on volumetric data; The Journal of Chemical Physics 141 (2014) 174108 1-13 Abstract
  • Kauzlarić, D.; Dynowski, M.; Pastewka, L.; Greiner, A.; Korvink, J. G.; Sympler: Symbolic particle simulator with grid-computing interface; Computer Physics Communications 185 (2014) 1085-1099 Full Text
  • Klemenz, A.; Pastewka, L.; Balakrishna, S. G.; Caron, A.; Bennewitz, R.; Moseler, M.; Atomic scale mechanisms of friction reduction and wear protection by graphene; NANO Letters 14 (2014) 7145–7152 Abstract
  • Kunze, T.; Posselt, M.; Gemming, S.; Seifert, G.; Konicek, A.; Carpick, R.; Pastewka, L.; Moseler, M.; Wear, plasticity, and rehybridization in tetrahedral amorphous carbon; Tribology Letters 53 (2014) 119-126 Full Text
  • Lagger, H.; Bierwisch, C.; Korvink. J. G.; Moseler, M.; Discrete element study of viscous flow in magnetorheological fluids; Rheologica Acta 53 (2014) 417-443 Abstract
  • Mettenbörger, A.; Singh, T.; Singh, A. P.; Järvi, T. T.; Moseler, M.; Valldor, M.; Mathur, S.; Plasma-chemical reduction of iron oxide photoanodes for efficient solar hydrogen production; International Journal of Hydrogen Energy 39 (2014) 4828-4835 Abstract
  • Pastewka, L.; Robbins, M. O.; Contact between rough surfaces and a criterion for macroscopic adhesion; PNAS, Proceedings of the National Academy of Sciences of the United States of America 111 (2014) 3298–3303 Abstract
  • Romero, A. P.; Pastewka, L.; von Lautz, J.; Moseler, M.; Surface passivation and boundary lubrication of self-mated tetrahedral amorphous carbon asperities under extreme tribological conditions; Friction 2/2 (2014) 193–208 Abstract
  • Stoyanov, P.; Romero, P. A.; Merz, R.; Kopnarski, M.; Stricker, M.; Stemmer, P.; Dienwiebel, M.; Moseler, M.; Nanoscale sliding friction phenomena at the interface of diamond-like carbon and tungsten; Acta Materialia 67 (2014) 395-408 Abstract

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2013

  • Bercioux, D.; Mayrhofer, L.; Pseudo-spin filter in metallic single-walled carbon nanotubes; in Proc. of 7th Annual IEEE International Conference on Nano/Micro Engineered and Molecular Systems IEEE-NEMS 2012; Institute of Electrical and Electronics Engineers IEEE, Washington D.C., USA (2013) 294-297 Abstract
  • Borchers, K.; Bierwisch, C.; Engelhardt, S.; Graf, C.; Hoch, E.; Jaeger, R.; Kluger, P.; Krüger, H.; Meyer,W.; Novosel, E.; Refle, O.; Schuh, C.; Seiler, N.; Tovar, G.; Wegener, M.; Ziegler, T.;Biocompatible elastomers for 3D biomaterials by additive manufacturing; European Cells and Materials 26 (2013) 1 Abstract
  • Held, A.; Moseler, M.; Walter, M.; Charging properties of gold-clusters in different environments, Physical Review B 87/4 (2013) 045411 1-11 Abstract
  • Järvi, T.; Mayrhofer, L.; Polvi, J.; Nordlund, K.; Pastewka, L.; Moseler, M.; Adaptive molecular decomposition: Large-scale quantum chemistry for liquids, The Journal of chemical physics 138/10 (2013) 1-10 Full Text
  • Kaib, T.; Bron, P.; Haddadpour, S.; Mayrhofer, L.; Pastewka, L.; Jaervi, T.T.; Moseler, M.; Roling, B.; Dehnen, S.; Lithium chalcogenidotetrelates: LiChT – synthesis and characterization of new lithium ion conducting li/sn/se compounds, Chemistry of Materials 25/15 (2013) 2961-2969 Abstract
  • Kaib, T.; Haddadpour, S.; Andersen, H. F.; Mayrhofer, L.; Järvi; T. T.; Moseler, M.; Möller, K. C.; Dehnen, S.; Quaternary diamond-like chalcogenidometalate networks as efficient anode material in lithium-ion batteries; Advanced Functional Materials 23 (2013) 5693-5699 Abstract
  • Klemenz, A.; Pastewka, L.; Caron, A.; Ganeshamurty, B.; Bennewitz, R.; Moseler; M.; Wear of supported grapheme, in Proc. of 5th World Tribology Congress WTC 2013; Raparelli, T.; Gola, M. (Eds.); (2013) digital Abstract
  • Lin, Y.; Xie, D.; Massa, W.; Mayrhofer, L.; Lippert, S.; Ewers, B.; Chernikov, A.; Koch, M.; Dehnen, S.; Changes in the structural dimensionality of selenidostannates in ionic liquids: formation, structures, stability, and hotoconductivity; Chemistry – A European Journal 19/17 (2013) 8806-8813 Abstract
  • Lyashenko, I. A.; Pastewka, L.; Persson, B. N. J.; Comment on “Friction Between a Viscoelastic Body and a Rigid Surface with Random Self-Affine Roughness”; Physical Review Letters 111 (2013) 189401-1 Full Text
  • Lyashenko, I. A.; Pastewka, L.; Persson, B. N. J.; On the validity of the method of reduction of dimensionality: area of contact and average interfacial separation and contact stiffness; Tribology Letters 52 (2013) 223-229 Full Text
  • Moras, G.; Pastewka, L.; Mulakaluri, N.; Gumbsch, P.; Moseler, M.; Atomistic simulations of tribochemical reactions at carbon surfaces; in Proc. of 5th World Tribology Congress WTC 2013; Raparelli, T.; Gola, M.; (Eds.); (2013) digital Abstract
  • Pastewka, L.; Klemenz, A.; Gumbsch, P.; Moseler, M.; Screened empirical bond-order potentials for Si-C, Physical Review B 87/20 (2013) 205410-205422; 21/2013; Full Text
  • Pastewka, L.; Malola, S.; Moseler, M.; Koskinen, P.; Li+ adsorption at prismatic graphite surfaces enhances interlayer cohesion; Journal of Power Sources 239 (2013) 321-325; 19/2013; Full Text
  • Pastewka, L.; Prodanov, N.; Lorenz, B.; Müser, M.; Robbins, M.O.; Persson, B.N.J.; Finite-size scaling in the interfacial stiffness of rough elastic contacts; Physical Review E 87/6 (2013) 062809-062818 Abstract
  • Romero, P.A.; Järvi, T.; Beckmann, N.; Moseler, M.; Coarsened third body grains alleviate sliding between pure nanocrystalline surfaces; in Proc. of 5th World Tribology Congress WTC 2013; Raparelli, T.; Gola, M. (Eds.); (2013) digital Abstract
  • Stoyanov, P.; Romero, P.; Jaervi, T.T.; Pastewka, L.; Scherge, M.; Stemmer, P.; Fischer, A.; Dienwiebel, M.; Moseler, M.; Experimental and numerical atomistic investigation of the third body formation process in dry tungsten/tungsten-carbide tribo couples; Tribology Letters 50/1 (2013) 67-80 Abstract
  • Stoyanov, P.; Stemmer, P.; Jaervi, T.T.; Merz, R.; Romero, P.R.; Scherge, M.; Kopnarski, M.; Moseler, M.; Fischer, A.; Dienwiebel, M.; Friction and wear mechanisms of tungsten – carbon systems: a comparison of dry and lubricated conditions; ACS Applied Material Interfaces 5/13 (2013) 6123-6135 Abstract
  • von Lautz, J.; Pastewka, L.; Moseler, M.; A mesoscopic model for the wear in tetrahedral amorphous carbon under shear; in Proc. of 5th World Tribology Congress WTC 2013; Raparelli, T.; Gola, M. (Eds.); (2013) digital Abstract
  • Walter, M.; Amann, T.; Li, K.; Kailer, A.; Rühe, J.; Moseler, M.; 1,3-Diketone fluids and their complexes with iron; Journal of Physical Chemistry A 117/16 (2013) 3369-3376 Abstract

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2012

  • Butenuth, A.; Moras, G.; Schneider, J.; Koleini, M.; Koppen, S.; Meissner, R.; Wright, L. B.; Walsh, T. R.; Ciacchi, C.L.; Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces, Physica Status Solidi B 249 (2012) 292-305 Full Text
  • Grönhagen, N.; Järvi, T.; Miroslawski, N.; Hövel, H.; Moseler, M.; Decay kinetics of cluster-beam-deposited metal particles, Journal of Physical Chemistry C 116 (2012) 19327-19334 Abstract
  • Järvi, T.; Nordlund, K.; Sputtering of freestanding metal nanocrystals, Nuclear Instruments and Methods in Physics Research, in Proc. of the 17th International Conference on Ion Beam Modification of Materials 272 (2012) 66-69 Full Text
  • Moras, G.; Pastewka, L.; Walter, M.; Schnagl, J.; Gumbsch, P.; Moseler, M.; Progressive shortening of sp-hybridized carbon chains through oxygen-induced cleavage, Journal of Physical Chemistry C 115 (2011) 24653-24661 Abstract
  • Moseler, M.; Walter, M.; Oxidation of magnesia-supported Pd30 nanoclusters and catalyzed CO combustion: size-selected experiments and first-principles theory, Journal of Physical Chemistry C 116 (2012) 9594-9607 Abstract
  • Moseler, M.; Walter, M.; Yoon, B.; Landman, U.; Habibpour, V.; Harding, C.; Kunz, S.; Heiz, U.; Oxidation state and symmetry of magnesia-supported Pd13Ox nanocatalysts influence activation barriers of CO oxidation, Journal of the American Chemical Society 134 (2012) 7690-7699 Abstract
  • Pastewka, L.; Mrovec, M.; Moseler, M.; Gumbsch, P.; Bond order potentials for fracture, wear, and plasticity, MRS Bulletin 37/5 (2012), 493-503; Full Text
  • Pastewka, L.; Sharp, T.A.; Robbins, M.O.; Seamless elastic boundaries for atomistic calculations, Physical Review B 86 (2012) 075459 1-12 Abstract
  • Polvi, J.; Luukkonen, P.; Nordlund, K.; Järvi, T.; Kemper, T.; Sinnott, S.; Primary radiation defect production in polyethylene and cellulose, Journal of Physical Chemistry B 116/47 (2012) 13932-13938 Abstract

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2011

  • Costelle, L.; Järvi, T.; Räisänen, M.; Tuboltsev, V.; Binding of deposited gold clusters to thiol self-assembled monolayers on Au surfaces, Applied Physics Letters 98/4 (2011) 043107 1-3 Abstract
  • Gosvami, N.; Feldmann, M.; Peguiron, J.; Moseler, M.; Schirmeisen, A.; Bennewitz, R.; Ageing of a microscopic sliding gold contact at low temperatures, Physical Review Letters 107 (2011) 144303 1-5 Abstract
  • Järvi, T. T.; Duin, van A. C.; Nordlund, K.; Goddard, W. A. III; Development of interatomic reaxFF potentials for Au-S-C-H systems, The Journal of Physical Chemistry A 115/37 (2011) 10315-10322 Abstract
  • Järvi, T. T.; Pastewka, L.; Mayrhofer, L.; Moseler, M.; Charge-transfer model for carbonaceous electrodes in polar environments, Physical Review B 83/16 (2011) 165418 1-6 Abstract
  • Kauzlaric, D.; Pastewka, L.; Meyer, H.; Heldele, R.; Schulz, M.; Weber, O.; Piotter, V.; Hausselt, J.; Greiner, A.; Korvink, J.G.; Smoothed particle hydrodynamics simulation of shear-induced powder migration in injection moulding, Philosophical transactions of the Royal Society A, Mathematical, physical, and engineering sciences 369/1944 (2011) 2320-2328 Full Text
  • Kit, O. O.; Pastewka, L.; Koskinen, P.; Revised periodic boundary conditions: Fundamentals, electrostatics, and the tight-binding approximation, Physical Review B 84 (2011) 155431 1-16 Abstract
  • Mayrhofer, L.; Bercioux, D.; Pseudospin-dependent scattering in carbon nanotubes, Physical Review B 84 (2011) 115126 1-5 Abstract
  • Moras, G.; Pastewka, L.; Gumbsch, P.; Moseler, M.; Formation and oxidation of linear carbon chains and their role in the wear of carbon materials, Tribology Letters 44 (2011) 355-365; Full Text
  • Moseler, M.; Cervantes-Sodi, F.; Hofmann, S.; Csanyi, G.; Ferrari, A.; Dynamic catalyst restructuring during carbon nanotube growth, ACS Nano 4/12 (2010) 7587-7595 Abstract
  • Moseler, M.; Cervantes-Sodi, F.; Klemenz, A.; Hofmann, S.; Csanyi, G.; Ferrari, A.; Reply to »Comment on dynamic catalyst restructuring during carbon nanotube growth«, ACS NANO 5/2 (2011) 686-687 Abstract
  • Pastewka, L.; Moser, S.; Gumbsch, P.; Moseler, M.; Anisotropic mechanical amorphization drives wear in diamond, Nature Materials 10/1 (2011) 34-38 Abstract
  • Walter, M.; Moseler, M.; Whetten R. L.; Häkkinen, H.; A 58-electron superatom-complex model for the magic phosphineprotected gold clusters (Schmid-gold, nanogold) of 1.4-nm dimension, Chemical Science 8 (2011) 1583-1587 Abstract

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2009-2010

  • Duffe S.; Grönhagen, N.; Patryarcha, L.; Sieben, B.; Yin, C.; von Issendorff, B.; Moseler, M.; Hövel, H.; Penetration of thin C60 films by metal nanoparticles, Nature Nanotechnology 5 (2010) 335-339 Abstract
  • Koller, S.; Mayrhofer, L; Grifoni, M.; Spin-dependent transport through interacting graphene armchair nanoribbons, New Journal of Physics 12/3 (2010) 033038 1-35 Abstract
  • Moras, G.; Choudhury, R.; Kermode, J. R.; Csányi, G.; Payne, M. C.; De Vita, A.; Hybrid quantum/classical modeling of material systems: the »learn on the fly« molecular dynamics scheme, in Trends in Computational Nanomechanics: Transcending Length and Time Scales, Dumictrica, T. (Ed.), Springer Netherlands Dordrecht (2010) 1-23 Abstract
  • Pastewka, L.; Peguiron, J.; Gumbsch, P.; Moseler, M.; Molecular dynamics simulation of gold solid film lubrication, International Journal of Materials Research 101/8 (2010) 981-988 Abstract
  • Pastewka, L.; Moser, S.; Moseler, M.; Atomistic insights into the running-in, lubrication, and failure of hydrogenated diamond-like carbon coatings Tribology Letters 39/1 (2010) 49-61 Abstract
  • Walter, M.; Moseler, M.; How to observe the oxidation of magnesia supported Pd clusters by scanning tunneling microscopy, Physica status solidi (b) – basic solid state physics 247/5 (2010) 1016-1022 Abstract
  • Walter, M.; Moseler, M.; Determination of structure and electronic properties of free, supported and ligand protected metal clusters by density functional theory, in Schriften des Forschungszentrums Jülich NIC Symposium 2010, IAS Series, Forschungszentrum Jülich, Jülich (2010) 199-206 Abstract
  • Hormann, C.; Meier, S.; Moseler, M.; The importance of non-local shadowing for the topography evolution of a-C:H films grown by toluene based plasma enhanced chemical vapor deposition, The European physical journal, Condensed matter physics 69/2 (2009) 187-194 Full Text
  • Huber, B.; Moseler, M.; Kostko, O.; von Issendorff, B.; Structural evolution of the sodium cluster anions Na-20(-)-Na-57(-), Physical Review B 80/23 (2009) 235425 1-6 Abstract
  • Koller, S.; Mayrhofer, L.; Grifoni, M.; Graphene armchair nanoribbon single-electron transistors: the peculiar influence of end states, Europhysics Letters 85/5 (2009) 57001 Abstract
  • Pastewka, L.; Salzer, R.; Graff, A.; Altmann, F.; Moseler, M.; Surface amorphization of silicon during Ga+ focused-ion beam milling, Nuclear Instruments & methods in physics research, in Proc. of 9th International Conference on Computer Simulation of Radiation Effects in Solids, 267/18 (2009) 3072-3075 Full Text
  • Pastewka; L.; Koskinen, P.; Elsässer, C.; Moseler, M.; Understanding the microscopic processes that govern the charge-induced deformation of carbon nanotubes, Physical Review B, 80 (2009) 155428/1-15; Full Text
  • Pastewka, L.; Pou, P.; Perez, R.; Gumbsch, P.; Moseler, M.; Describing bond-breaking processes by reactive potentials: the importance of an environment-dependent interaction range, Physical Review B, 78/16, 161402 (2008) M81/2008; Full Text
  • Wonisch, A.; Kraft, T.; Moseler, M.; Riedel, H.; Effect of different particle size distributions on solid-state sintering, Journal of the American Ceramic Society 92/7 (2009); 1428-1434 Abstract

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2006-2007

  • Duffe, S.; Irawan, T.; Bieletzki, M.; Richter, T.; Sieben, B.; Yin, C.; von Issendorf, B.; Moseler, M.; Hövel, H.; Softlanding and STM imaging of Ag561 clusters on a C60 mono-layer, The European Physical Journal 45/3 (2007) 401-408 Abstract
  • Henrich, B.; Wonisch, A.; Kraft, T.; Moseler, M.; Riedel, H.; Discrete Element Simulations on the Influence of Rearrangement during Sintering, Acta Materialia 55, 753 (2007) Abstract
  • Henrich, B.; Cupelli, C.; Moseler, M.; Santer, M.; An adhesive DPD wall model for dynamic wetting, Europhys. Lett. 80, 60004 (2007) Abstract
  • Huber, B.; Moseler, M.; Predicting experimental signatures for the oxidation of magnesia supported palladium clusters by density functional theory, The European Physical Journal 45/3 (2007) 485-489 Abstract
  • Koskinen, P.; Häkkinen, H.; Huber, B.; v. Issendorff, B.; Moseler, M.; Liquid-Liquid Phase Coexistence in Gold Clusters: 2D or not 2D? Physical Review Letters 98, 015701 (2007) Full Text
  • Kostko, O.; Huber, B.; Moseler, M.; v. Issendorff, B.; Structure of medium sized sodium clusters, Physical Review Letters 98, 043401 (2007) Full Text
  • Kostko, O.; Huber, B.; Moseler, M.; von Issendorff, B.; Structure determination of medium-sized sodium clusters, Physical Review Letters 98, 043401 (2007) 1-4; Full Text
  • Mrovec, M.; Moseler, M.; Elsässer, C.; Gumbsch, P.; Atomistic modeling of hydrocarbon systems using analytic bond-order potentials, Progress in Materials Science 52, 131 (2007) Full Text
  • Wonisch, A.; Guillon, O.; Kraft, T.; Moseler, M.; Riedel, H.; Rödel, J.; Stress-induced anisotropy of sintering alumina: Discrete element modelling and experiments, Acta Materialia 55, 5187 (2007) Abstract
  • Yoon, B.; Koskinen, P.; Huber, B.; Kostko, O.; von Issendorff, B.; Häkkinen, H.; Moseler, M.; Landman, U.; Size-dependent Structural Evolution and Chemical Reac-tivity of Gold Clusters, Chem. Phys. Chem. 8/1 (2007) 157-161 Abstract
  • Bitzek, E.; Koskinen, P.; Gähler, F.; Moseler, M.; Gumbsch, P.; Structural Relaxation Made Simple, Physical Review letters 97/17 (2006) Abstract
  • Häkkinen, H.; Moseler, M.; 55-atom clusters of silver and gold: Symmetry breaking by relativistic effects, in Proc. of 4th International Conference, Computational materials science 35/6 (2006) 332-336; Full Text
  • Huber, B.; Koskinen, P.; Häkkinen, H.; Moseler, M.; Oxidation of magnesia-supported Pd-clusters leads to the ultimate limit of epitaxy with a catalytic function, Nature Materials 5/1 (2006) 44-47 Abstract
  • Huber, B.; Häkkinen, H.; Landman, U.; Moseler, M.; Oxidation of gas phase Pd clusters: a density functional study, in Proc. of 4th International Conference, Computational materials science 35, (2006) 371-374 Abstract
  • Koskinen, P.; Häkkinen, H.; Sanna, S.; Frauenheim, T.; Seifert, G.; Moseler, M.; Density-functional based tight-binding study of small gold clusters, New Journal of Physical, online Journal 8, 9 (2006) 11; Full Text
  • Mundt, M.; Kummel, S.; Huber, B.; Moseler, M.; Relating photoelectron spectra to Kohn-Sham eigenvalues for sodium clusters, Physical Review B 73, 205407 (2006)

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2000-2005

  • Moseler, M.; Gumbsch, P.; Casiraghi, C.; Ferrari, A.; Robertson, J.; The ultras-moothness of diamond-like carbon surfaces, Science 309/5740 (2005) 1545-1548 Abstract
  • Moseler, M.; Riedel, H.; Gumbsch, P.; Stäring, J.; Mehlig, B.; Understanding the phase transition from fullerite to amorphous carbon at the microscopic level, Phys. Rev. Lett. 94, 165503 (2005) Abstract
  • Häkkinen, H.; Moseler, M.; Kostko, O.; Morgner, N.; Astruc Hoffmann, M.; v. Issendorff, B.; Symmetry and electronic structure of noble-metal nanoparticles and the role of relativity, Physical Review Letter 93, 093401 (2004) Abstract
  • Moseler, M.; Huber, B.; Häkkinen, H.; Landman, U.; Wrigge, G.; Astruc Hoffmann, M.; v. Issendorff, B.; Thermal effects in the photoelectron spectra of NaN - clusters (N=4-19),Physical Review B 68/16 (2003) 6 Abstract
  • Häkkinen, H.; Moseler, M.; Landman, U.; Bonding in Cu, Ag and Au clusters: Relativistic effects, trends and surprises, Physical Review Letter 89, 033401 (2002)
  • Moseler, M.; Häkkinen, H.; Landman, U.; Supported magnetic nanoclusters: Softlanding of Pd clusters on a MgO surface, Physical Review Letter 89, 176103 (2002)
  • Santer, M.; Mehlig, B.; Moseler, M.; Optical response of two-dimensional electron fluids beyond the Kohn regime: Strong nonparabolic confinement and intense laser light, Physical Review Letter 89, 286801 (2002)
  • Moseler, M.; Häkkinen, H.; Barnett, R. N.; Landman, U.; Structure and magnetism of neutral and anionic palladium clusters, Physical Review Letter 86, 2545 (2001)
  • Moseler, M.; Häkkinen, H.; Landman, U.; Photoabsorption spectra of Nan+ clusters: line broadening mechanisms, Physical Review Letter 87, 053401 (2001)
  • Rattunde, O.; Moseler, M.; Häfele, A.; Kraft, J.; Rieser, D.; Haberland, H., Surface smooth-ing by energetic cluster impact, Journal of Applied Physics 90, 3226 (2001)
  • Moseler, M.; Landman, U.; Formation, Stability and Breakup of Nanojets, Science 289, 1165 (2000)
  • Moseler, M.; Rattunde, O.; Nordiek, J.; Haberland, H.; On the origin of surface smoothing by energetic cluster impact: molecular dynamics simulation and mesoscopic modelling, Nucl. Instruments & Methods B 164, 522 (2000)

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