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Bridging Time Scales: Molecular Simulations for the Next Decade / edited by Peter Nielaba, Michel Mareschal, Giovanni Ciccotti
Contributor(s): Resource type: Ressourcentyp: Buch (Online)Book (Online)Language: English Series: SpringerLink Bücher | Lecture notes in physics ; 605Publisher: Berlin, Heidelberg : Springer-Verlag Berlin Heidelberg, 2002Description: Online-RessourceISBN:- 3540443177
- 9783540458371
- Conference Bridging the Time-Scale Gap
- Statistische Physik
- Kondensierte Materie
- Molekulardynamik
- Monte-Carlo-Simulation
- Complex fluids
- Biophysics
- Biological physics
- Chemistry, Physical and theoretical
- Amorphous substances
- Physical chemistry
- Chemistry, Physical and theoretical
- Molecular dynamics
- Molecules
- Physics
- Chemistry, Physical organic
- Polymers
- Chemistry
- Mathematical physics
- Soft condensed matter
- Biomedical engineering
- 539.60113
- 539/.6/0113
- 530.1 23
- QC173.39
- QC19.2-20.85
Contents:
Summary: Protein Folding -- Sidechain Dynamics and Protein Folding -- Applications of Statistical Mechanics to Biological Systems -- A Coarse Grain Model for Lipid Monolayer and Bilayer Studies -- Polymer Structure and Dynamics -- Variable-Connectivity Monte Carlo Algorithms for the Atomistic Simulation of Long-Chain Polymer Systems -- Bridging the Time Scale Gap: How Does Foldable Polymer Navigate Its Conformation Space? -- Multiscale Computer Simulations for Polymeric Materials in Bulk and Near Surfaces -- Complex and Mesoscopic Fluids -- Effective Interactions for Large-Scale Simulations of Complex Fluids -- Slow Dynamics and Reactivity -- Simulation of Models for the Glass Transition: Is There Progress? -- Lattice Models -- Monte Carlo Methods for Bridging the Timescale Gap -- Go-with-the-Flow Lattice Boltzmann Methods for Tracer Dynamics -- Multiscale Modelling in Materials Science -- Atomistic Simulations of Solid Friction -- Methodological Developments in MD and MC -- Bridging the Time Scale Gap with Transition Path Sampling -- The Stochastic Difference Equation as a Tool to Compute Long Time Dynamics -- Numerical Simulations of Molecular Systems with Long Range Interactions -- Perpectives in ab initio MD -- New Developments in Plane-Wave Based ab initio Calculations -- Time and Length Scales in ab initio Molecular Dynamics -- Quantum Simulations -- A Statistical Mechanical Theory of Quantum Dynamics in Classical Environments -- The Coupled Electronic-Ionic Monte Carlo Simulation Method.Summary: The behaviour of many complex materials extends over time- and lengthscales well beyond those that can normally be described using standard molecular dynamics or Monte Carlo simulation techniques. As progress is coming more through refined simulation methods than from increased computer power, this volume is intended as both an introduction and a review of all relevant modern methods that will shape molecular simulation in the forthcoming decade. Written as a set of tutorial reviews, the book will be of use to specialists and nonspecialists alike.PPN: PPN: 1650676689Package identifier: Produktsigel: ZDB-2-BAE | ZDB-2-LNP | ZDB-2-PHA | ZDB-2-SEB | ZDB-2-SXP
""Lecture Notes in Physics""; ""Bridging Time Scales:Molecular Simulations for the Next Decade""; ""Preface""; ""Table of Contents""; ""List of Contributors""; ""1 Sidechain Dynamics and Protein Folding""; ""1.1 Introduction""; ""1.2 Results""; ""1.3 Discussion""; ""1.4 Methods""; ""Acknowledgements""; ""References""; ""2 A Coarse Grain Model for Lipid Monolayer and Bilayer Studies""; ""2.1 Introduction""; ""2.2 Challenges""; ""2.3 Models""; ""2.3.1 Previous Work""; ""2.3.2 Towards the Current CG Model""; ""2.3.3 A First Attempt""; ""2.4 Applications""; ""2.4.1 Fluctuation Modes""
""2.4.2 Bulk Alkane and Water Surface Tension""""2.4.3 Self-assembly""; ""2.4.4 Transmembrane Peptide Induced Domain Formation""; ""2.4.5 Transmembrane Peptide Induced Lα to H II Phase Transition""; ""2.4.6 Buckling Instabilities in Langmuir Monolayers""; ""2.5 Future Perspectives""; ""Acknowledgments""; ""References""; ""3 Variable-Connectivity Monte Carlo Algorithms for the Atomistic Simulation of Long-Chain Polymer Systems""; ""3.1 Introduction""; ""3.2 The Bridging Construction""; ""3.3 Monte Carlo Algorithms Based on the Bridging Construction""; ""3.3.1 Concerted Rotation""
""3.3.2 Directed Internal Bridging""""3.3.3 End-Bridging in the Nnµ*PT Ensemble""; ""3.3.4 Directed End-Bridging""; ""3.3.5 Sampling of Oriented Chains: NnbTµ* alpha MC Simulations""; ""3.3.6 Scission and Fusion Algorithms for Phase Equilibria""; ""3.3.7 Double Bridging and Intramolecular Double Rebridging""; ""3.3.8 Connectivity-Altering Monte Carlo and Parallel Tempering""; ""3.4 Applications""; ""3.4.1 Structure and Volumetric Properties of Long-Chain Polyethylene Melts""; ""3.4.2 Simulations of Polypropylene Melts of Various Tacticities""; ""3.4.3 Simulation of Polydienes""
""3.4.4 Prediction of Melt Elasticity""""3.4.5 Sorption Equilibria of Alkanes in Polyethylene""; ""3.4.6 Polymers at Interfaces""; ""3.5 Conclusions and Outlook""; ""Acknowledgements""; ""References""; ""4 Bridging the Time Scale Gap: How Does Foldable Polymer Navigate Its Conformation Space?""; ""4.1 Introducing the Characters""; ""4.2 Setting Up the Stage: Conformation Space and Reaction Coordinate""; ""4.2.1 Conformation Space: Lattice Polymer""; ""4.2.2 Conformation Space: Off-lattice Polymer""; ""4.2.3 Reaction Coordinate Problem""
""4.3 Unfolding the Drama: Commitor, p_(fold), and the Reaction Coordinate""""4.3.1 Commitor""; ""4.3.2 Direct Current Analogy""; ""4.3.3 Diffusion Equation and Continuous (Off-lattice) Models""; ""4.3.4 Stationary and Transient Regimes""; ""4.3.5 Direct Current Formulation of the First Return Problem: Casino Problem and Its Easy Solution""; ""4.3.6 Direct Current Formulation of the Commitor""; ""4.3.7 Direct Current Formulation of the Landscape""; ""4.4 Culmination: So What?""; ""References""; ""5 Multiscale Computer Simulations for Polymeric Materials in BUlk and Near Surfaces""
""5.1 Introduction""
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