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000779679 019__ $$a973770251$$a973808451$$a973904952$$a981869188
000779679 020__ $$a9789811035456$$q(electronic book)
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000779679 0247_ $$a10.1007/978-981-10-3545-6$$2doi
000779679 035__ $$aSP(OCoLC)ocn973325282
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000779679 049__ $$aISEA
000779679 050_4 $$aTA418.52
000779679 08204 $$a620.11296$$223
000779679 1001_ $$aRaabe, Gabriele,$$eauthor.
000779679 24510 $$aMolecular simulation studies on thermophysical properties :$$bwith application to working fluids /$$cGabriele Raabe.
000779679 264_1 $$aSingapore :$$bSpringer,$$c[2017]
000779679 264_4 $$c©2017
000779679 300__ $$a1 online resource.
000779679 336__ $$atext$$btxt$$2rdacontent
000779679 337__ $$acomputer$$bc$$2rdamedia
000779679 338__ $$aonline resource$$bcr$$2rdacarrier
000779679 347__ $$atext file$$bPDF$$2rda
000779679 4901_ $$aMolecular modeling and simulation,$$x2364-5091
000779679 504__ $$aIncludes bibliographical references and index.
000779679 5050_ $$aIntroduction -- Introduction to Statistical Mechanics -- Monte Carlo Simulations -- Molecular Dynamics Simulations -- Running Molecular Simulations -- Molecular Models (Force Fields) -- Thermophysical and Structural Properties from Molecular Simulation -- Applications of Molecular Simulations to Studies on Working Fluids -- Conclusion and Outlook -- A Force Field Parameters.
000779679 506__ $$aAccess limited to authorized users.
000779679 520__ $$aThis book discusses the fundamentals of molecular simulation, starting with the basics of statistical mechanics and providing introductions to Monte Carlo and molecular dynamics simulation techniques. It also offers an overview of force-field models for molecular simulations and their parameterization, with a discussion of specific aspects. The book then summarizes the available know-how for analyzing molecular simulation outputs to derive information on thermophysical and structural properties. Both the force-field modeling and the analysis of simulation outputs are illustrated by various examples. Simulation studies on recently introduced HFO compounds as working fluids for different technical applications demonstrate the value of molecular simulations in providing predictions for poorly understood compounds and gaining a molecular-level understanding of their properties. This book will prove a valuable resource to researchers and students alike.
000779679 588__ $$aOnline resource; title from PDF title page (SpringerLink, viewed February 23, 2017).
000779679 650_0 $$aMaterials$$xThermal properties.
000779679 650_0 $$aStatistical mechanics.
000779679 77608 $$iPrint version:$$z981103544X$$z9789811035449$$w(OCoLC)964645646
000779679 830_0 $$aMolecular modeling and simulation.
000779679 852__ $$bebk
000779679 85640 $$3SpringerLink$$uhttps://univsouthin.idm.oclc.org/login?url=http://link.springer.com/10.1007/978-981-10-3545-6$$zOnline Access$$91397441.1
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