Introduction to Practice of Molecular Simulation

• Author : Akira Satoh
• Publisher : Elsevier
• Release : 17 December 2010

This book presents the most important and main concepts of the molecular and microsimulation techniques. It enables readers to improve their skills in developing simulation programs by providing physical problems and sample simulation programs for them to use. Provides tools to develop skills in developing simulations programs Includes sample simulation programs for the reader to use Appendix explains Fortran and C languages in simple terms to allow the non-expert to use them

• Author : Sadus
• Publisher : Elsevier
• Release : 24 September 2021

Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel developments in theory, algorithms and computer hardware have generated enormous growth in simulation capabilities. This 2nd edition has been fully updated and expanded to highlight this recent progress, encompassing both Monte Carlo and molecular dynamic techniques, and providing details of theory, algorithms and implementation. Beginning with a clear introduction and review of theoretical

• Author : W. Andrzej Sokalski
• Publisher : Springer Science & Business Media
• Release : 06 May 2007

Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.

• Author : Alexandr A. Berlin,Roman Joswik,Nikolai I. Vatin
• Publisher : CRC Press
• Release : 17 July 2018

This new volume focuses on the limitations, properties, and models in the chemistry and physics of engineering materials that have potential for applications in several disciplines of engineering and science. Contributions range from new methods to novel applications of existing methods. The collection of topics in this volume reflects the diversity of recent advances in chemistry and physics of engineering materials with a broad perspective that will be useful for scientists as well as for graduate students and engineers. This

• Author : Esmaeal Ghavanloo,Hashem Rafii-Tabar,Seyed Ahmad Fazelzadeh
• Publisher : Springer
• Release : 19 February 2019

This book offers a comprehensive treatment of nonlocal elasticity theory as applied to the prediction of the mechanical characteristics of various types of biological and non-biological nanoscopic structures with different morphologies and functional behaviour. It combines fundamental notions and advanced concepts, covering both the theory of nonlocal elasticity and the mechanics of nanoscopic structures and systems. By reporting on recent findings and discussing future challenges, the book seeks to foster the application of nonlocal elasticity based approaches to the emerging

• Author : B. Leimkuhler,Christophe Chipot,Ron Elber,Aatto Laaksonen,Alan Mark,Tamar Schlick,Christoph Schütte,Robert Skeel
• Publisher : Springer Science & Business Media
• Release : 10 February 2006

Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the

• Author : Rubin H. Landau,Manuel José Páez
• Publisher : CRC Press
• Release : 30 May 2018

Our future scientists and professionals must be conversant in computational techniques. In order to facilitate integration of computer methods into existing physics courses, this textbook offers a large number of worked examples and problems with fully guided solutions in Python as well as other languages (Mathematica, Java, C, Fortran, and Maple). It’s also intended as a self-study guide for learning how to use computer methods in physics. The authors include an introductory chapter on numerical tools and indication of

• Author : E.M. Flanigen,J.C. Jansen,Herman van Bekkum
• Publisher : Elsevier
• Release : 05 February 1991

Zeolites and related molecular sieves have quickly become important pathways to new opportunities in the fields of oil processing and petrochemical synthesis. The signs of intense activity in both industry and academia are evident: burgeoning papers and patent applications; increasing numbers of industrial zeolite-based processes and their rapid expansion into organic chemicals manufacturing; recent progress in zeolite accessibility range, matrix behaviour, lattice components and satellite structures; and the recognition that zeolites, which are stable and can be regenerated, may be

• Author : Saman Alavi
• Publisher : John Wiley & Sons
• Release : 07 May 2020

Provides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simulations This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications. Molecular Simulations: Fundamentals and Practice starts by covering Newton's equations, which

• Author : P.A. Jacobs,E.M. Flanigen,J.C. Jansen,Herman van Bekkum
• Publisher : Elsevier
• Release : 26 June 2001

In view of the substantial progress made in the last decade in the fields of zeolites and related materials it was decided to go for an extended 2nd Edition of "Introduction to Zeolite Science and Practice". Unfortunately - as often is the case - this process took more time than expected by the Editors. In the mean time some new texts on zeolites were issued. Nevertheless, the combination of data, discussion and dedication provided by the present book is a

• Author : Peter Comba,Trevor W. Hambley,Bodo Martin
• Publisher : John Wiley & Sons
• Release : 10 July 2009

After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest software, a full version of which is enclosed on CD, allowing readers to carry out their own initial experiments with forcefield calculations in organometal and complex chemistry.

• Author : Sumit Sharma
• Publisher : Elsevier
• Release : 09 August 2019

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics simulation of nanocomposites. The book explains, in detail, how to use each of these packages, also providing real-world examples that show when each should be used. The latter two of these are open-source codes which can be used for modeling at no cost. Several case studies how each software package is used to predict various properties of

• Author : Peter Comba,Trevor W. Hambley
• Publisher : John Wiley & Sons
• Release : 11 July 2008

In many branches of chemistry, Molecular Modeling is a well-established and powerful tool for the investigation of complex structures. The second completely revised and enlarged edition of this highly recognized book shows how this method can be successfully applied to inorganic and coordination compounds. The first part of the book gives a general introduction to Molecular Modeling, which will be of use for chemists in all areas. The second part discusses numerous carefully selected examples, chosen to illustrate the wide

• Author : Keith E. Gubbins,Nick Quirke
• Publisher : Taylor & Francis
• Release : 24 September 1996

First published in 2004. Routledge is an imprint of Taylor & Francis, an informa company.

• Author : Tao Pang
• Publisher : Cambridge University Press
• Release : 19 January 2006

This advanced textbook provides an introduction to the basic methods of computational physics.