modeling and simulation in polymers

[...]... 8.2 8.3 8.4 8.5 8.6 Challenges in Polymer Dynamics Under Flow 343 Modeling Polymer Dynamics Beyond Equilibrium 344 Challenges in Standard Simulations of Polymers in Flow 346 Coarse-Grained Variables and Models 347 Beads and Superatoms 348 Uncrossable Chains of Blobs 350 Primitive Paths 351 Other Single-Chain Simulation Approaches to Polymer Melts: Slip-Link and Dual Slip-Link Models 353 Entire Molecules... topics covered in this book in no way reflects their bias; rather, it reflects the strengths of the contributors The topics cover a range of problems in polymers, XVI Preface including liquid crystals and biopolymers Since in many cases the science and engineering are not well distinguishable, the editors decided to use a ‘‘mixed’’ approach in presenting the contributions in the book in alphabetic order... forces In addition, an attempt is made to calculate the thermal conductivity in a model system of nanotubes in polymer matrix Predicting flow properties of polymers such as interfacial slip is of paramount importance in industries and poses a major challenge at present It truly requires a multiscale attack Ilg, Mavrantzas, and Öttinger provide in their contribution (‘‘Multiscale Modeling and Coarse Graining... present in most coarse-grained models They achieve this by carefully separating timescales Studying charged polymers in aqueous solutions provides another example of a major challenge in polymer technology, and is considered by Kundagrami, Kumar, and Muthukumar (‘‘Simulations and Theories of Single Polyelectrolyte Chains’’) Only single chains are considered Chain connectivity and topological considerations... achieved in using computational methods to understand the behavior and reliability of various models in polymer science and engineering The editors wanted a well-balanced presentation from scientists and engineers Accordingly, their attempt was to seek contributions from universities, industries, and national laboratories so that the book could represent a wide array of topics of interest in the field... Experiments, and Nematodynamic Simulations of Shearing Flows 497 Hongyan Chen and Arkady I Leonov Introduction and Review 497 Low Molecular Weight and Polymeric Liquid Crystals 497 Molecular and Continuum Theories of LCP 498 Soft Deformation Modes in LCP 500 Specific Problems in LCP Theories 502 Experimental Effects in Flows of LCP 503 General Equations and Simulation Procedures 504 LCP and their Parameters... complication in understanding the interactions between the solute and the solvent They consider two different kinds of theoretical methods, variational and self-consistent, and employ Langevine dynamics for their simulations Studies of polymerization kinetics have a long history Nevertheless, many problems in this field remain unresolved Using computational methods, several of these problems are clarified in the... bpd A major application is in facilitating the oil transfer through the Alaskan pipeline [38] Commercial-scale tests of drag-reducing additives in municipal heating and cooling systems are described by Zakin et al [18], with emphasis on surfactant additives – there is also a reference to an application to the heating system of pipelines in offshore drilling [20] It is interesting to note that the drag... they did get some encouraging results, exhibiting the right trends with increasing viscoelasticity in the flow, in agreement with experimental observations [23, 30, 44] For example, they noticed a decrease in the strength of longitudinal structures accompanied by an increase in their spacing with increasing polymer concentration [45] and drag reduction with the right changes in the root mean square (rms)... crystalline polymers (LCPs) are far from being complete The constitutive equations of continuum type for thermotropic LCPs were proposed only last year Multiparametric character of these equations is the challenging problem for LCP simulations The chapter by Chen and Leonov (‘‘Liquid Crystalline Polymers: Theories, Experiments, and Nematodynamic Simulations of Shearing Flows’’) reviews the major findings in . problems in polymers, XV including liquid crystals and biopolymers. Since in many cases the science and engineering are not well distinguishable, the editors decided to use a ‘‘ mixed’’ approach in. by Purushottam D. Gujrati and Arkadii I. Leonov Modeling and Simulation in Polymers Related Titles Pascault, J P., Williams, R. J. J. (eds.) Epoxy Polymers New Materials and Innovations 2010 ISBN:. Carlo Sampling of the Single-Chain Partition Function and Self-Consistent Brownian Dynamics 214 5.3.3 Single-Chain -in- Mean-Field Simulations and Grid-Based Monte Carlo Simulation of the Field-Theoretic