Thermodynamic formulation of flowing soft matter with transient forces

Savin, Thierry; Briels, Willem J.; Öttinger, Hans Christian

doi:10.1007/s00397-012-0661-7

Cited by 5 publications

(2 citation statements)

References 35 publications

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“…The above model is also referred to as the transient force model or responsive particle dynamics model [259]. The transient force model has been demonstrated to correctly reproduce the large temporal linear and nonlinear rheological properties of linear polymer melts [86,261,262], telechelic [263] and star polymers [264] and polymeric adhesives [265,266]. Its thermodynamic aspects are discussed in [267].…”

Section: Super Coarse-graining Methodsmentioning

confidence: 99%

Challenges in Multiscale Modeling of Polymer Dynamics

et al. 2013

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The mechanical and physical properties of polymeric materials originate from the interplay of phenomena at different spatial and temporal scales. As such, it is necessary to adopt multiscale techniques when modeling polymeric materials in order to account for all important mechanisms. Over the past two decades, a number of different multiscale computational techniques have been developed that can be divided into three categories: (i) coarse-graining methods for generic polymers; (ii) systematic coarse-graining methods and (iii) multiple-scale-bridging methods. In this work, we discuss and compare eleven different multiscale computational techniques falling under these categories and assess them critically according to their ability to provide a rigorous link between polymer chemistry and rheological material properties. For each technique, the fundamental ideas and equations are introduced, and the most important results or predictions are shown and discussed. On the one hand, this review provides a comprehensive tutorial on multiscale computational techniques, which will be of interest to readers newly entering this field; on the other, it presents a critical discussion of the future opportunities and key challenges in the multiscale geometric mapping matrix between all-atomistic and coarse-grained models N number of monomers per chain N e entanglement length, which is the number of monomers between two entanglements n v number of polymer chains per unit volume n ij (n 0 (r ij )) entanglement number (at equilibrium) between particle pairs i and j p r , P R configurational probability distributions in all-atomistic and coarse-grained models, respectively R ee end-to-end distance of polymer chain R G radius of gyration of polymer chain s segment index/contour length variable along primitive chain S(q) single chain coherent dynamic scattering function Z number of entanglements per chain, defined as Z = N/N e α exponent in standard Mittag-Leffler function σ

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Section: Super Coarse-graining Methodsmentioning

confidence: 99%

Challenges in Multiscale Modeling of Polymer Dynamics

et al. 2013

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“…The surprising observation that a single particle could capture the correct reptation behavior was qualitatively linked to the transient forces being quadratic in the deviations of entanglement numbers and thus resembling the confined motions of a chain in a tube [ 405 ]. This model has been further applied to study rheological properties of various polymer systems [ 406 , 407 , 408 , 409 , 410 , 411 , 412 ].…”

Section: Multiscale Strategiesmentioning

confidence: 99%

A Review of Multiscale Computational Methods in Polymeric Materials

2017

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Polymeric materials display distinguished characteristics which stem from the interplay of phenomena at various length and time scales. Further development of polymer systems critically relies on a comprehensive understanding of the fundamentals of their hierarchical structure and behaviors. As such, the inherent multiscale nature of polymer systems is only reflected by a multiscale analysis which accounts for all important mechanisms. Since multiscale modelling is a rapidly growing multidisciplinary field, the emerging possibilities and challenges can be of a truly diverse nature. The present review attempts to provide a rather comprehensive overview of the recent developments in the field of multiscale modelling and simulation of polymeric materials. In order to understand the characteristics of the building blocks of multiscale methods, first a brief review of some significant computational methods at individual length and time scales is provided. These methods cover quantum mechanical scale, atomistic domain (Monte Carlo and molecular dynamics), mesoscopic scale (Brownian dynamics, dissipative particle dynamics, and lattice Boltzmann method), and finally macroscopic realm (finite element and volume methods). Afterwards, different prescriptions to envelope these methods in a multiscale strategy are discussed in details. Sequential, concurrent, and adaptive resolution schemes are presented along with the latest updates and ongoing challenges in research. In sequential methods, various systematic coarse-graining and backmapping approaches are addressed. For the concurrent strategy, we aimed to introduce the fundamentals and significant methods including the handshaking concept, energy-based, and force-based coupling approaches. Although such methods are very popular in metals and carbon nanomaterials, their use in polymeric materials is still limited. We have illustrated their applications in polymer science by several examples hoping for raising attention towards the existing possibilities. The relatively new adaptive resolution schemes are then covered including their advantages and shortcomings. Finally, some novel ideas in order to extend the reaches of atomistic techniques are reviewed. We conclude the review by outlining the existing challenges and possibilities for future research.

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Irreversible dynamics, Onsager-Casimir symmetry, and an application to turbulence

Öttinger

2014

Phys. Rev. E

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Irreversible contributions to the dynamics of nonequilibrium systems can be formulated in terms of dissipative, or irreversible, brackets. We discuss the structure of such irreversible brackets in view of a degeneracy implied by energy conservation, where we consider different types of symmetries of the bracket corresponding to the Onsager and Casimir symmetries of linear irreversible thermodynamics. Slip and turbulence provide important examples of antisymmetric irreversible brackets and offer guidance for the more general modeling of irreversible dynamics without entropy production. Conversely, turbulence modeling could benefit from elucidating thermodynamic structure. The examples suggest constructing antisymmetric irreversible brackets in terms of completely antisymmetric functions of three indices. Irreversible brackets without well-defined symmetry properties can arise for rare events, causing big configurational changes.

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Thermodynamic formulation of flowing soft matter with transient forces

Cited by 5 publications

References 35 publications

Challenges in Multiscale Modeling of Polymer Dynamics

Challenges in Multiscale Modeling of Polymer Dynamics

A Review of Multiscale Computational Methods in Polymeric Materials

Irreversible dynamics, Onsager-Casimir symmetry, and an application to turbulence

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