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Often a computer-aided understanding and design of nanomaterials and processes relies on classical molecular dynamics [1-5]. Too often however, such atomistic simulations are limited by the accessible time and length scales. In this lecture, the atomistic/continuum multiscale coupling is used to overcome these limitations: classical molecular dynamics simulations on small time and length scales are used to derive nanoscale continuum equations that quantitatively reproduce the atomic scale processes. Often these continuum equations include novel terms that are required to describe finite size effects of the considered systems. Using the decay of propane nanojets, nano capillary impregnation, growth of carbon nanotubes and diamond-like carbon as well as wear in diamond, it will be demonstrated that atomistic/continuum multiscale coupling represents a useful strategy to understand and describe unique nanoscale processes, such as finite size pressure fluctuations in capillary systems [1], the role of slip boundaries in impregnation processes [2], surface diffusion mediated dynamics of catalyst particles in carbon nanotubes [3] and the deposition of self-smoothing diamond-like carbon nanofilms [4]. At the end of the lecture, a six century old riddle will be solved [5].
[1] M.Moseler and U.Landman, Formation, Stability and Breakup of Nanojets, Science 289, 1165 (2000) [2] B. Henrich, C. Cupelli, M. Santer, M. Moseler, Continuum concepts in nanoscale capillary impregnation, New J. Phys. 10, 113022 (2008) [3] M. Moseler, F. Cervantes-Sodi, S. Hofmann, G. Csányi, A.C. Ferrari, Origin of the quasi-solid state of catalyst nanoparticles in growing nanotubes and nanofibres, ACS Nano 4, 7587 (2010) [4] M. Moseler, P. Gumbsch, C. Casiraghi, A. Ferrari, J. Robertson, The ultrasmoothness of diamond-like carbon surfaces, Science 309, 1545 (2005) [5] Lars Pastewka, Stefan Moser, Peter Gumbsch, Michael Moseler, Anisotropic mechanical amorphisation drives wear in diamond Nature Materials 10, 34 (2011) |
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