By Barbara Kirchner, Jadran Vrabec

First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics tools for Describing complicated Chemical strategies, through A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid method of Simulating Gas–Liquid Interactions, via S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, through F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by means of B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting lower than electrical box from Molecular Simulations, via C. D. Daub, D. Bratko and A. Luzar.- Molecular Simulations of Retention in Chromatographic structures: Use of Biased Monte Carlo concepts to entry a number of Time and size Scales, by means of J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic houses for functions in Chemical through Classical strength Fields, by means of G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale methods and views to Modeling Aqueous Electrolytes and Polyelectrolytes, through L. Delle website, C. Holm and N. F. A. van der Vegt.- Coarse-Grained Modeling for Macromolecular Chemistry, by means of H. A. Karimi-Varzaneh and F. Müller-Plathe.-

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Extra resources for Multiscale Molecular Methods in Applied Chemistry (Topics in Current Chemistry, Volume 307)

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The pseudo-atoms of this meso-scale force field are much heavier than those of regular atoms and the largest bond force constant is one-fifth that of the typical largest atomistic force constant, which allowed the use of a 10 fs timestep. Furthermore, the meso-scale system contains fewer particles than its atomistic counterpart (each nucleotide is composed of 3 pseudo-atoms, compared to about 40 for an atomistic nucleotide) and it avoids electrostatic interactions because the pseudo-atoms were 32 A.

Li YM et al (2001) Growth of single-walled carbon nanotubes from discrete catalytic nanoparticles of various sizes. J Phys Chem B 105(46):11424–11431 78. Helveg S et al (2004) Atomic-scale imaging of carbon nanofibre growth. Nature 427(6973): 426–429 79. Hofmann S et al (2007) In situ observations of catalyst dynamics during surface-bound carbon nanotube nucleation. Nano Lett 7(3):602–608 80. Raty JY, Gygi F, Galli G (2005) Growth of carbon nanotubes on metal nanoparticles: a microscopic mechanism from ab initio molecular dynamics simulations.

Jaramillo-Botero et al. lifts its center off the particle surface in the experimentally observed Yarmulke mechanism [78, 88]. Currently, ReaxFF RD simulations beginning with several hundred gas-phase acetylene molecules surrounding a nickel nanoparticle support the early stages of this picture. Initially, as acetylene chemisorbs and decomposes on the Ni nanoparticle, the C atoms formed migrate into the bulk of the catalyst and forming carbide. After a couple nanoseconds of dynamics, the chemical potential gradient reverses and carbon begins segregating to the surface, forming carbon chains.

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