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Polymers occur in many different states and their physical properties are strongly correlated with their conformations. The theoretical investigation of the conformational properties of polymers is a difficult task and numerical methods play an important role in this field. This book contains contributions from a workshop on numerical methods for polymeric systems, held at the IMA in May 1996, which brought together chemists, physicists, mathematicians, computer scientists and statisticians with a common interest in numerical methods. The two major approaches used in the field are molecular dynamics and Monte Carlo methods, and the book includes reviews of both approaches as well as applications to particular polymeric systems. The molecular dynamics approach solves the Newtonian equations of motion of the polymer, giving direct information about the polymer dynamics as well as about static properties. The Monte Carlo approaches discussed in this book all involve sampling along a Markov chain defined on the configuration space of the system. An important feature of the book is the treatment of Monte Carlo methods, including umbrella sampling and multiple Markov chain methods, which are useful for strongly interacting systems such as polymers at low temperatures and in compact phases. The book is of interest to workers in polymer statistical mechanics and also to a wider audience interested in numerical methods and their application in polymeric systems.
This volume contains review articles and original results obtained in various fields of modern science using mathematical simulation methods. The basis of the articles are the plenary and some section reports that were made and discussed at the Fourth International Mathematical Simulation Conference, held in Moscow on June 27 through July 1, 2000. The conference was devoted to the following scientific areas: • mathematical and computer discrete systems models; • non-linear excitation in condensed media; • complex systems evolution; • mathematical models in economics; • non-equilibrium processes kinematics; • dynamics and structure of the molecular and biomolecular systems; • mathematical transfer models in non-linear systems; • numerical simulation and algorithms; • turbulence and determined chaos; • chemical physics of polymer. This conference was supported by the Russian Ministry of Education, Russian foundation for Basic Research and Federal Program "Integration". This volume contains the following sections: 1. models of non-linear phenomena in physics; 2. numerical methods and computer simulations; 3. mathematical computer models of discrete systems; 4. mathematical models in economics; 5. non-linear models in chemical physics and physical chemistry; 6. mathematical models of transport processes in complex systems. In Sections One and Five a number of fundamental and sufficiently general problems, concerning real physical and physical-chemical systems simulation, is discussed.
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