Download or read book Molecular Dynamics Force Field Refinement Against Quasi Elastic Neutron Scattering Data written by and published by . This book was released on 2015 with total page 9 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quasi-elastic neutron scattering (QENS) is one of the experimental techniques of choice for probing the dynamics at length and time scales that are also in the realm of full-atom molecular dynamics (MD) simulations. This overlap enables extension of current fitting methods that use time-independent equilibrium measurements to new methods fitting against dynamics data. We present an algorithm that fits simulation-derived incoherent dynamical structure factors "against QENS data probing the diffusive dynamics of the system. Here, we showcase the difficulties inherent to this type of fitting problem, namely, the disparity between simulation and experiment environment, as well as limitations in the simulation due to incomplete sampling of phase space. We discuss a methodology to overcome these difficulties and apply it to a set of full-atom MD simulations for the purpose of refining the force-field parameter governing the activation energy of methyl rotation in the octa-methyl polyhedral oligomeric silsesquioxane molecule. Furthermore, our optimal simulated activation energy agrees with the experimentally derived value up to a 5% difference, well within experimental error. We believe the method will find applicability to other types of diffusive motions and other representation of the systems such as coarse-grain models where empirical fitting is essential. Finally, the refinement method can be extended to the coherent dynamic structure factor with no additional effort.
Download or read book TMS 2014 143rd Annual Meeting Exhibition Annual Meeting Supplemental Proceedings written by The Minerals, Metals & Materials Society (TMS) and published by Springer. This book was released on 2016-12-16 with total page 1152 pages. Available in PDF, EPUB and Kindle. Book excerpt: These papers present advancements in all aspects of high temperature electrochemistry, from the fundamental to the empirical and from the theoretical to the applied. Topics involving the application of electrochemistry to the nuclear fuel cycle, chemical sensors, energy storage, materials synthesis, refractory metals and their alloys, and alkali and alkaline earth metals are included. Also included are papers that discuss various technical, economic, and environmental issues associated with plant operations and industrial practices.
Download or read book Euro Par 2016 Parallel Processing Workshops written by Frédéric Desprez and published by Springer. This book was released on 2017-05-26 with total page 850 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book constitutes the proceedings of the workshops of the 23rd International Conference on Parallel and Distributed Computing, Euro-Par 2016, held in Grenoble, France in August 2016. The 65 full papers presented were carefully reviewed and selected from 95 submissions. The volume includes the papers from the following workshops: Euro-EDUPAR (Second European Workshop on Parallel and Distributed Computing Education for Undergraduate Students) – HeteroPar 2016 (the 14th International Workshop on Algorithms, Models and Tools for Parallel Computing on Heterogeneous Platforms) – IWMSE (5th International Workshop on Multicore Software Engineering) – LSDVE (Fourth Workshop on Large-Scale Distributed Virtual Environments) - PADABS (Fourth Workshop on Parallel and Distributed Agent-Based Simulations) – PBio (Fourth International Workshop on Parallelism in Bioinformatics) – PELGA (Second Workshop on Performance Engineering for Large-Scale Graph Analytics) – REPPAR (Third International Workshop on Reproducibility in Parallel Computing) – Resilience (9th Workshop in Resilience in High Performance Computing in Clusters, Clouds, and Grids) – ROME (Fourth Workshop on Runtime and Operating Systems for the Many-Core Era) – UCHPC (9th Workshop on UnConventional High-Performance Computing).
Download or read book The Study and Refinement of Vibrational Force Fields Using Optical and Inelastic Neutron Scattering Spectra written by Glenn David Atter and published by . This book was released on 1996 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computational Modeling of Membrane Bilayers written by V. Sundararajan and published by Academic Press. This book was released on 2011-08-29 with total page 493 pages. Available in PDF, EPUB and Kindle. Book excerpt: Current Topics in Membranes provides a systematic, comprehensive, and rigorous approach to specific topics relevant to the study of cellular membranes. Each volume is a guest edited compendium of membrane biology. Discusses the current state of electrostatics in biomolecular simulations and future directions Includes information on time and length scales in lipid bilayer simulations Includes a chapter on the nature of lipid rafts
Download or read book Spectroscopic Techniques in Biophysics written by Giorgio Mario Giacometti and published by IOS Press. This book was released on 2001 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume brings together the lectures given during the 1999 session of the School of Pure and Applied Biophysics. It concerns a number of spectroscopic tools, both experimental and computational, frequently encountered in biophysical research. The chapters of the book have been compiled from the lecture notes distributed among the participants at the school. The authors are specialists in their respective fields.
Download or read book Neutron and X ray Scattering as Probes of Multiscale Phenomena written by Materials Research Society. Meeting and published by . This book was released on 2005 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt: In these proceedings from the symposium of November-December 2004, participants describe their work in x-rays and neutrons as probes of local atomic order and dynamics, in the dynamics and structure of polymers (including a paper on large-scale morphology of dispersed layered silicates), biopolymers and composites, in x-rays and neutrons as probes of electronic and magnetic structure, novel methods and nanomaterials, and x-ray and neutron investigations of microstructure and strain, including a paper on 2D and 3D x-ray structural microscopy using submicron-resolution Laue microdiffraction. Annotation : 2004 Book News, Inc., Portland, OR (booknews.com).
Download or read book Journal written by American Chemical Society and published by . This book was released on 2003 with total page 1208 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computational Soft Matter from Synthetic Polymers to Proteins written by Norbert Attig and published by . This book was released on 2004 with total page 427 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Inelastic Neutron Scattering and Molecular Dynamics Simulations of Water Adsorbed in the Molecular Sieves AlPO4 11 AlPO4 5 AlPO4 8 and VPI 5 written by and published by . This book was released on 1994 with total page 9 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Advances Of Accelerator Physics And Technologies written by Herwig Schopper and published by World Scientific. This book was released on 1993-03-12 with total page 765 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume, consisting of articles written by experts with international repute and long experience, reviews the state of the art of accelerator physics and technologies and the use of accelerators in research, industry and medicine. It covers a wide range of topics, from basic problems concerning the performance of circular and linear accelerators to technical issues and related fields. Also discussed are recent achievements that are of particular interest (such as RF quadrupole acceleration, ion sources and storage rings) and new technologies (such as superconductivity for magnets and RF cavities).The book will interest not only researchers and engineers in the field of accelerator development but also users of accelerators in research and industry. Moreover, teachers giving courses on accelerators and their applications will profit by learning about the most recent achievements and future possibilities.
Download or read book Lipid Bilayers written by J. Katsaras and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides the reader with an up to date insight of the current state of the art in the field of lipid bilayer research and the important insights derived for the understanding of the complex and varied behaviour of biological membranes and its function.
Download or read book Neutron Spin Echo in Polymer Systems written by Dieter Richter and published by Springer. This book was released on 2005-03-31 with total page 255 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Normal Mode Analysis written by Qiang Cui and published by CRC Press. This book was released on 2005-12-12 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: Rapid developments in experimental techniques continue to push back the limits in the resolution, size, and complexity of the chemical and biological systems that can be investigated. This challenges the theoretical community to develop innovative methods for better interpreting experimental results. Normal Mode Analysis (NMA) is one such technique
Download or read book Publications of the National Institute of Standards and Technology Catalog written by National Institute of Standards and Technology (U.S.) and published by . This book was released on 1980 with total page 648 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Annual Reports on NMR Spectroscopy written by Graham A. Webb and published by Elsevier. This book was released on 2006-10-11 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 59 of Annual Reports on NMR Spectroscopy contains current accounts of the many active, and exciting, areas of research which have a crucial dependence on NMR measurements. Nuclear magnetic resonance (NMR) is an analytical tool used by chemists and physicists to study the structure and dynamics of molecules. In recent years, no other technique has grown to such importance as NMR spectroscopy. It is used in all branches of science where precise structural determination is required and where the nature of interactions and reactions in solution is being studied. Annual Reports on NMR has established itself as a premier means for the specialist and nonspecialist alike to become familiar with new techniques and applications of NMR spectroscopy. * Includes comprehensive review articles on NMR Spectroscopy * NMR is used in all branches of science * No other technique has grown to such importance as NMR Spectroscopy in recent years
Download or read book NBS Special Publication written by and published by . This book was released on 1968 with total page 668 pages. Available in PDF, EPUB and Kindle. Book excerpt:
