ESPResSo++: A modern multiscale simulation package for soft matter systems

Halverson, Jonathan D.; Brandes, Thomas; Lenz, Olaf; Arnold, Axel; Bevc, Staš; Starchenko, Vitalii; Kremer, Kurt; Stuehn, Torsten; Reith, Dirk

doi:10.1016/j.cpc.2012.12.004

Cited by 108 publications

(105 citation statements)

References 70 publications

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“…The melt monomer density is ρ o 0.85. With the KG model, Molecular Dynamics (MD) simulations using the ESPResSo++ package 10 were performed to generate reference data on the properties of melts with N = 1000. These demanding MD simulations will be denoted as reference simulations.…”

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confidence: 99%

Equilibration of High Molecular Weight Polymer Melts: A Hierarchical Strategy

et al. 2014

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A strategy is developed for generating equilibrated high molecular-weight polymer melts described with microscopic detail by sequentially backmapping coarse-grained (CG) configurations. The microscopic test model is generic but retains features like hard excluded volume interactions and realistic melt densities. The microscopic representation is mapped onto a model of soft spheres with fluctuating size, where each sphere represents a microscopic subchain with N b monomers. By varying N b a hierarchy of CG representations at different resolutions is obtained. Within this hierarchy, CG configurations equilibrated with Monte Carlo at low resolution are sequentially fine-grained into CG melts described with higher resolution. A Molecular Dynamics scheme is employed to slowly introduce the microscopic details into the latter. All backmapping steps involve only local polymer relaxation thus the computational efficiency of the scheme is independent of molecular weight, being just proportional to system size. To demonstrate the robustness of the approach, microscopic configurations containing up to n = 1000 chains with polymerization degrees N = 2000 are generated and equilibration is confirmed by monitoring key structural and conformational properties. The extension to much longer chains or branched polymers is straightforward.Studying equilibrium and rheological properties of melts of long polymer chains with computer simulations requires the preparation of equilibrated configurations described with microscopic detail. For this purpose, stochastic approaches have been proposed to circumvent the prohibitively large relaxation times in schemes with physically realistic dynamics, resulting from chain entanglements. Among methods addressing directly the microscopic scale, re-bridging (RB) algorithms 1 are the most advanced, modifying the chain connectivity while avoiding significant changes in local monomer packing. Even with their help, the longest melts currently addressed are those of linear polyethylene, corresponding to monodisperse samples with a few C 1000 chains. 1 Introducing polydispersity, increases the acceptance rate of RB moves and longer chains can be modeled. However, the system becomes less well-defined, e.g., for understanding rheological behavior and the samples remain rather small: the longest C 6000 (average length) melt 2 that was realized contained 32 chains. To prove equilibration these studies relied on the decay of conformational correlations. However, recent findings 3 demonstrate that the combination of chain connectivity and limited compressibility affects chain conformations. Since RB moves are largely decoupled from density fluctuations, such subtle effects suggest 3 that to verify unambiguously melt equilibration more sensitive descriptors of chain shape, such as internal distance plots, 3,4 should be considered.To overcome the limitations encountered when 1 arXiv:1610.07511v1 [cond-mat.soft]

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confidence: 99%

Equilibration of High Molecular Weight Polymer Melts: A Hierarchical Strategy

et al. 2014

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“…[39,[42][43][44]). Many more environments do exist, some not necessarily tied to multiscale models, others specifically developed for multiscale modelling and simulation [5,8,45,46]. So far, many of these frameworks seem to be quite pragmatic.…”

Section: Multiscale Computingmentioning

confidence: 99%

“…In many different communities, impressive results can be presented. In some areas of complex fluids and materials science [4,5,[7][8][9][10][11], or applied mathematics and numerical analysis [1,3,[12][13][14], the field has already reached a level of some maturity, for example including 'classical' methods/algorithms, such as homogenization [1]. For other fields, such as, for example, the biomedical [15][16][17][18][19][20] and the socio-economic domains [21], multiscale modelling is still relatively new.…”

Section: The Breadth and Depth Of Multiscale Modellingmentioning

confidence: 99%

Multiscale modelling and simulation: a position paper

Hoekstra

Chopard

Coveney

2014

Phil. Trans. R. Soc. A.

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One contribution of 13 to a Theme Issue 'Multi-scale systems in fluids and soft matter: approaches, numerics and applications' . We argue that, despite the fact that the field of multiscale modelling and simulation has enjoyed significant success within the past decade, it still holds many open questions that are deemed important but so far have barely been explored. We believe that this is at least in part due to the fact that the field has been mainly developed within disciplinary silos. The principal topics that in our view would benefit from a targeted multidisciplinary research effort are related to reaching consensus as to what exactly one means by 'multiscale modelling', formulating a generic theory or calculus of multiscale modelling, applying such concepts to the urgent question of validation and verification of multiscale models, and the issue of numerical error propagation in multiscale models. Moreover, we believe that this would, in principle, also lay the foundation for more efficient, well-defined and usable multiscale computing environments. We believe that multidisciplinary research to fill in the gaps is timely, highly relevant, and with substantial potential impact on many scientific disciplines.

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“…Espresso++ [37] is a software framework targeted at the simulation of soft matter systems. We ran a simulation that uses an adaptive resolution scheme (AdResS) in which regions of the simulation box have different levels of chemical details.…”

Section: Deduplication Of Checkpointsmentioning

confidence: 99%