Multiscale Molecular Methods in Applied Chemistry by Andres Jaramillo-Botero, Robert Nielsen (auth.), Barbara

By Andres Jaramillo-Botero, Robert Nielsen (auth.), Barbara Kirchner, Jadran Vrabec (eds.)

First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics equipment for Describing advanced Chemical tactics, via 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, by means of 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, via B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting less than electrical box from Molecular Simulations, through 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 way of J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic houses for purposes in Chemical through Classical strength Fields, by means of G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale ways and views to Modeling Aqueous Electrolytes and Polyelectrolytes, by means of 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.-

Show description

Read or Download Multiscale Molecular Methods in Applied Chemistry PDF

Best applied books

Applied Mathematics Entering the 21st Century: Invited Talks from the ICIAM 2003 Congress

Papers showing during this quantity are the Invited Talks given at ICIAM 2003, the fifth overseas Congress of commercial and utilized arithmetic, held in Sydney over the interval July 7 to eleven, 2003. The Congress celebrates and describes the contributions of utilized arithmetic -- as an highbrow construction in its personal correct, as a starting place stone of technological improvement, and as an critical collaborative associate for different medical disciplines.

Applied Regression Including Computing and Graphics (Wiley Series in Probability and Statistics)

A step by step consultant to computing and portraits in regression analysisIn this distinctive publication, prime statisticians Dennis cook dinner and Sanford Weisberg expertly mixture regression basics and state of the art graphical thoughts. They mix and up- date many of the fabric from their wide-spread prior paintings, An creation to Regression snap shots, and Weisberg's utilized Linear Regression; comprise the newest in statistical photos, computing, and regression types; and finish up with a contemporary, absolutely built-in method of probably the most very important instruments of knowledge research.

Artemia: Basic and Applied Biology

The goals of this quantity are to offer an updated (literature survey as much as 2001) account of the biology of Artemia focusing quite upon the main advances in wisdom and figuring out accomplished within the final fifteen or so years and emphasising the operational and practical linkage among the organic phenomena defined and the facility of this strange animal to thrive in severe environments.

Joining Technologies for Composites and Dissimilar Materials, Volume 10: Proceedings of the 2016 Annual Conference on Experimental and Applied Mechanics 

Becoming a member of applied sciences for Composites and multiple fabrics, quantity 10 of the court cases of the 2016 SEM Annual convention & Exposition on Experimental and utilized Mechanics, the 10th quantity of ten from the convention, brings jointly contributions to this significant region of analysis and engineering.

Extra resources for Multiscale Molecular Methods in Applied Chemistry

Example text

World Technology Evaluation Center, Arlington, VA 95. Jaramillo-Botero A et al (2008) Multiscale-multiparadigm modeling and simulation of nanometer scale systems and processes for nanomedical applications. In: Zhang M, Xi N (eds) Nanomedicine: a systems engineering approach.

Coarse-Grain Parameter Optimization The snapshots used when computing the nearest neighbor parameters are analyzed over 1,049 structures. For each snapshot, atoms comprising each pseudo-atom were determined. The center of mass of these atoms was then computed and the corresponding pseudo-atoms were placed at this center of mass. Valence Parameters Each snapshot was iteratively traversed and the two body bond lengths, three body angles, and four body dihedrals calculated from the positions of the pseudo-atoms.

All parameters are optimized/derived directly from QM studies on a large number of reactions. This allows extensions to new materials where there may be no experimental data. 18 A. Jaramillo-Botero et al. Recently, we have demonstrated the use of reaxFF to the challenging problem of elucidating the growth process of carbon nanotubes (CNTs). Understanding this process is critical for determining the control variables that lead to chiral-specific (with semiconducting or metallic electrical conductivity behavior) mass production of CNTs.

Download PDF sample

Rated 4.18 of 5 – based on 32 votes