We recognize some universal features of macroscopic dynamics describing the approach a well-established level description (that is, successfully tested by experimental observations) to equilibrium. The are collected in general equation for nonequilibrium reversible-irreversible coupling (abbreviated as GENERIC). In this paper we formulate GENERIC, derive properties its solutions, and discuss their physical interpretation. relation GENERIC with thermodynamics is most clearly displayed...

For a number of well-known time-evolution equations for nonequilibrium systems we extract common structure from these equations, referred to as general equation the reversible-irreversible coupling (GENERIC). This fundamental is determined by four building blocks, two ``potentials'' (total energy and entropy) ``matrices.'' We illustrate various examples how three blocks can be in rather straightforward manner so that, within our GENERIC approach dynamics, understanding given system reduced...

Creation of polymers comprised repeat units that can create topologically planar macromolecules (rather than linear) has been the topic several recent studies in field synthetic polymer chemistry. Such novel macromolecules, known as 2D polymers, are result advanced methodology which allows creation monolayer sheets with a periodic internal structure and functional groups placed at predetermined sites under mild conditions. Given promising potentials this feature paper aims discussing concept...

In this letter, we derive entropy functions whose local equilibria are suitable to recover the Navier-Stokes equations in framework of Lattice Boltzmann method. For two-dimensional nine-velocity lattice demonstrate that such an function is unique, and expansion corresponding equilibrium well-known Y. H. Qian et al. (Europhys. Lett., 17 (1992) 479). Based on knowledge functions, introduce a new version method with H-theorem built in.

We derive minimal discrete models of the Boltzmann equation consistent with equilibrium thermodynamics, and which recover correct hydrodynamics in arbitrary dimensions. A new velocity model is proposed for simulation Navier-Stokes-Fourier tested setup Taylor vortex flow. simple analytical procedure constructing thermal established. For lattice method isothermal hydrodynamics, explicit form distribution presented. This results an entropic version simplicity computational efficiency standard model.

Results are presented from 300 ns long atomistic molecular dynamics (MD) simulations of polyethylene (PE) melts, ranging in length C78 to C250. Above C156, the self-diffusion coefficient D is seen exhibit a clear change its power-law dependence on weight (M), significantly deviating Rouse (where ∼ M-1) toward reptation-like M-2.4) behavior. The mean-square displacement (msd) chain segments and dynamic structure factor also calculated crossover entangled behavior again observed above C156. A...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTEffect of molecular elasticity on out-of-plane orientations in shearing flows liquid-crystalline polymersR. G. Larson and H. C. OttingerCite this: Macromolecules 1991, 24, 23, 6270–6282Publication Date (Print):November 1, 1991Publication History Published online1 May 2002Published inissue 1 November 1991https://pubs.acs.org/doi/10.1021/ma00023a033https://doi.org/10.1021/ma00023a033research-articleACS PublicationsRequest reuse permissionsArticle...

By applying the projection operator method, we derive g̱eneral e̱quation for ṉone̱quilibrium reversible-irreversible coupling (GENERIC) that, in previous work [Phys. Rev. E 56, 6620 (1997); 6633 (1997)], was obtained by empirical arguments. We find microscopic expressions building blocks of GENERIC, and generally rules passing from any given level description to a more macroscopic one.

Views Icon Article contents Figures & tables Video Audio Supplementary Data Peer Review Share Twitter Facebook Reddit LinkedIn Tools Reprints and Permissions Cite Search Site Citation Jiannong Fang, Martin Kröger, Hans Christian Öttinger; A thermodynamically admissible reptation model for fast flows of entangled polymers. II. Model predictions shear extensional flows. J. Rheol. 1 November 2000; 44 (6): 1293–1317. https://doi.org/10.1122/1.1308522 Download citation file: Ris (Zotero)...

The consistent averaging approximation for the hydrodynamic interaction is applied to linear chains with Gaussian chain statistics in order improve well-known Zimm model, which based on preaveraged interaction. For resulting generalized model a rheological equation of state derived then used as starting point derivation codeformational memory integral expansion and retarded motion well numerical investigations. material functions predicted by steady shear flow small amplitude oscillatory are...

We give evidence of a clear structural signature the glass transition, in terms static correlation length with same dependence on system size, which is typical critical phenomena. Our approach to introduce an external, perturbation extract information from system's response. In particular, we consider transformation behavior local minima underlying potential energy landscape (inherent structures), under deformation. The finite-size scaling analysis our numerical results indicate that...

The primary purpose of this paper is to introduce the effect chain stretching into a previously developed, thermodynamically admissible reptation model incorporating anisotropic tube cross sections, double reptation, and convective constraint release, while avoiding independent alignment approximation. A second goal detailed illustration thermodynamic modeling approach. Two versions with different mechanisms are proposed, simpler one sheds new light on models without alignment. stochastic...

Views Icon Article contents Figures & tables Video Audio Supplementary Data Peer Review Share Twitter Facebook Reddit LinkedIn Tools Reprints and Permissions Cite Search Site Citation Thomas Schweizer, Jan van Meerveld, Hans Christian Öttinger; Nonlinear shear rheology of polystyrene melt with narrow molecular weight distribution—Experiment theory. J. Rheol. 1 November 2004; 48 (6): 1345–1363. https://doi.org/10.1122/1.1803577 Download citation file: Ris (Zotero) Reference Manager EasyBib...

The Brownian dynamics simulation technique is used to calculate exact rheological properties of the Hookean-dumbbell model with hydrodynamic interaction. results for steady shear flow are compared corresponding predictions preaveraging approximation, consistent-averaging and Gaussian approximation developed in preceding article. Our calculations viscometric functions performed various hydrodynamic-interaction tensors.

A new approximate method for treating hydrodynamic interactions in a bead–spring model dilute polymer solutions is developed. This method, which based on the assumption that configurational distribution function Gaussian, accounts fluctuations interaction. In this Gaussian approximation, we construct rheological equation of state and codeformational memory-integral expansion chains arbitrary length. As straightforward application these general results, discuss small-amplitude oscillatory...

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We study the optimal design of numerical integrators for dissipative systems, which there exists an underlying thermodynamic structure known as GENERIC (general equation nonequilibrium reversible-irreversible coupling). present a frame-work to construct structure-preserving by splitting system into reversible and irreversible dynamics. The part, is often degenerate reduces Hamiltonian form on its symplectic leaves, solved using method (e.g., Verlet) with variables being left unchanged,...