By Barbara Kirchner, Jadran Vrabec
First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics tools for Describing advanced Chemical procedures, by means of 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, through S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by way of F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, via B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting less than electrical box from Molecular Simulations, by way of C. D. Daub, D. Bratko and A. Luzar.- Molecular Simulations of Retention in Chromatographic structures: Use of Biased Monte Carlo options to entry a number of Time and size Scales, by way of J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic houses for purposes in Chemical through Classical strength Fields, by way of G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale methods and views to Modeling Aqueous Electrolytes and Polyelectrolytes, through L. Delle web site, C. Holm and N. F. A. van der Vegt.- Coarse-Grained Modeling for Macromolecular Chemistry, through H. A. Karimi-Varzaneh and F. Müller-Plathe.-
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Additional resources for Multiscale Molecular Methods in Applied Chemistry (Topics in Current Chemistry, Volume 307)
At best, however, Monte Carlo methods show a succession of possible snapshots from the growth process, leaving the mechanistic details hidden. First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics 19 As reported previously [85, 86], we have developed a set of ReaxFF parameters describing hydrocarbon chemistry catalyzed by nickel and nickel carbide catalyst particles. This ReaxFF potential is capable of treating the adsorption and decomposition of both saturated and unsaturated hydrocarbon species on several different nickel surfaces.
Nano Res 2(10):774–782 75. Gavillet J et al (2001) Root-growth mechanism for single-wall carbon nanotubes. Phys Rev Lett 87(27):275504-(4) 76. Huang SM et al (2004) Growth mechanism of oriented long single walled carbon nanotubes using “fast-heating” chemical vapor deposition process. Nano Lett 4(6):1025–1028 77. 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.
These were tabulated and histograms of the distribution of these valence terms, for each unique combination of pseudo-atoms, were generated (see Fig. 15a). These distributions were shown to be a single-model Gaussian distribution for the bonds and angles, and multi-modal for dihedrals. The only exception occurred when considering the bond distribution between the phosphate (PHO) and sugar (SUG) pseudo-atoms, which was bi-modal. 0 A). When constructing the meso-model from the atomistic representation, if the backbone atoms are alternatively labeled as PHO-SUG-PHP-SUS-PHO, this anomaly is effectively resolved and the PHO-SUG, PHO-SUS, PHP-SUG, and PHP-SUS distributions are uni-modal.
Multiscale Molecular Methods in Applied Chemistry (Topics in Current Chemistry, Volume 307) by Barbara Kirchner, Jadran Vrabec