LEADER 05146nam 2200613 a 450 001 9910829924803321 005 20230725023500.0 010 $a1-282-68802-2 010 $a9786612688027 010 $a3-527-63025-2 010 $a3-527-63026-0 035 $a(CKB)2670000000019022 035 $a(EBL)530460 035 $a(SSID)ssj0000423326 035 $a(PQKBManifestationID)11281865 035 $a(PQKBTitleCode)TC0000423326 035 $a(PQKBWorkID)10440225 035 $a(PQKB)10797736 035 $a(MiAaPQ)EBC530460 035 $a(OCoLC)654804416 035 $a(EXLCZ)992670000000019022 100 $a20100614d2010 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aModeling and simulation in polymers$b[electronic resource] /$fPurushottam D. Gujrati and Arkadii I. Leonov 210 $aWeinheim $cWiley-VCH Verlag$d2010 215 $a1 online resource (565 p.) 300 $aDescription based upon print version of record. 311 $a3-527-32415-1 320 $aIncludes bibliographical references and index. 327 $aModeling and Simulation in Polymers; Contents; Preface; List of Contributors; 1 Computational Viscoelastic Fluid Mechanics and Numerical Studies of Turbulent Flows of Dilute Polymer Solutions; 1.1 Introduction and Historical Perspective; 1.2 Governing Equations and Polymer Modeling; 1.3 Numerical Methods for DNS; 1.3.1 Spectral Methods: Influence Matrix Formulation; 1.3.1.1 The Semi-Implicit/Explicit Scheme; 1.3.1.2 The Fully Implicit Scheme; 1.3.1.3 Typical Simulation Conditions; 1.3.2 The Positive Definiteness of the Conformation Tensor 327 $a1.4 Effects of Flow, Rheological, and Numerical Parameters on DNS of Turbulent Channel Flow of Dilute Polymer Solutions1.4.1 Drag Reduction Evaluation; 1.4.2 Effects of Flow and Rheological Parameters; 1.4.3 Effects of Numerical Parameters; 1.5 Conclusions and Thoughts on Future Work; References; 2 Modeling of Polymer Matrix Nanocomposites; 2.1 Introduction; 2.2 Polymer Clay Nanocomposites and Coarse-Grained Models; 2.2.1 Coarse-Grained Components; 2.2.2 Methods and Timescales; 2.2.2.1 Off-Lattice (Continuum) Approach; 2.2.2.2 Discrete Lattice Approach; 2.2.2.3 Hybrid Approach 327 $a2.2.3 Coarse-Grained Sheet2.2.3.1 Conformation and Dynamics of a Sheet; 2.2.4 Coarse-Grained Studies of Nanocomposites; 2.2.4.1 Probing Exfoliation and Dispersion; 2.2.5 Platelets in Composite Matrix; 2.2.5.1 Solvent Particles; 2.2.5.2 Polymer Matrix; 2.2.6 Conclusions and Outlook; 2.3 All-Atom Models for Interfaces and Application to Clay Minerals; 2.3.1 Force Fields for Inorganic Components; 2.3.1.1 Atomic Charges; 2.3.1.2 Lennard-Jones Parameters; 2.3.1.3 Bonded Parameters 327 $a2.3.2 Self-Assembly of Alkylammonium Ions on Montmorillonite: Structural and Surface Properties at the Molecular Level2.3.3 Relationship Between Packing Density and Thermal Transitions of Alkyl Chains on Layered Silicate and Metal Surfaces; 2.4 Interfacial Thermal Properties of Cross-Linked Polymer-CNT Nanocomposites; 2.4.1 Model Building; 2.4.2 Thermal Conductivity; 2.5 Conclusion; References; 3 Computational Studies of Polymer Kinetics Galina Litvinenko; 3.1 Introduction; 3.2 Batch Polymerization; 3.2.1 Ideal Living Polymerization; 3.2.2 Effect of Chain Transfer Reactions 327 $a3.2.3 Chain Transfer to Solvent3.2.4 Multifunctional Initiators; 3.2.5 Chain Transfer to Polymer; 3.2.6 Chain Transfer to Monomer; 3.3 Continuous Polymerization; 3.3.1 MWD of Living Polymers Formed in CSTR; 3.3.2 Chain Transfer to Solvent; 3.3.3 Chain Transfer to Monomer; 3.3.4 Chain Transfer to Polymer; 3.4 Conclusions; References; 4 Computational Polymer Processing; 4.1 Introduction; 4.1.1 Polymer Processing; 4.1.2 Historical Notes on Computations; 4.2 Mathematical Modeling; 4.2.1 Governing Conservation Equations; 4.2.2 Constitutive Equations; 4.2.3 Dimensionless Groups 327 $a4.2.4 Boundary Conditions 330 $aFilling a gap in the literature and all set to become the standard in this field, this monograph begins with a look at computational viscoelastic fluid mechanics and studies of turbulent flows of dilute polymer solutions. It then goes on discuss simulations of nanocomposites, polymerization kinetics, computational approaches for polymers and modeling polyelectrolytes. Further sections deal with tire optimization, irreversible phenomena in polymers, the hydrodynamics of artificial and bacterial flagella as well as modeling and simulation in liquid crystals.The result is invaluable reading f 606 $aPolymers$xMathematical models 606 $aPolymerization$xMathematical models 615 0$aPolymers$xMathematical models. 615 0$aPolymerization$xMathematical models. 676 $a541.22540113 700 $aGujrati$b Purushottam D$01608854 701 $aLeonov$b A. I$g(Arkadii I.)$01608855 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910829924803321 996 $aModeling and simulation in polymers$93935822 997 $aUNINA