Multiscale modeling of polymer materials using field-theoretic methodologies: a survey about recent developments

@article{Baeurle2008MultiscaleMO,
  title={Multiscale modeling of polymer materials using field-theoretic methodologies: a survey about recent developments},
  author={Stephan Alexander Baeurle},
  journal={Journal of Mathematical Chemistry},
  year={2008},
  volume={46},
  pages={363-426}
}
  • S. A. Baeurle
  • Published 2008
  • Physics
  • Journal of Mathematical Chemistry
Understanding the chemistry and physics of polymer systems challenges scientists from a wide spectrum of research areas, ranging from polymer science to molecular electronic structure theory. One of the characteristic features of polymer systems is that their physics involve a multitude of different length and time scales, which generally render the determination of their structure and physical properties on a detailed level computationally exhaustive. To overcome this difficulty, novel field… Expand
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56 Citations

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References

SHOWING 1-10 OF 237 REFERENCES
A new multiscale modeling approach for the prediction of mechanical properties of polymer-based nanomaterials
A detailed knowledge about the physics and chemistry of multiphase materials on different length and time scales is essential to tailor their macroscopic physical and mechanical properties. A better… Expand
Grand canonical investigations of prototypical polyelectrolyte models beyond the mean field level of approximation.
TLDR
This paper presents applications of a low-cost field-theoretic calculation approach based on the method of Gaussian equivalent representation, which has recently been proven useful for delivering accurate results in case of polymer solutions beyond the mean field level of approximation. Expand
Challenging scaling laws of flexible polyelectrolyte solutions with effective renormalization concepts
Recasting a many-particle problem in a field-theoretic formalism is nowadays a well-established theoretical tool used by scientists across a wide spectrum of research areas, ranging from polymer… Expand
Hierarchical modeling of amorphous polymers
  • D. Theodorou
  • Materials Science, Computer Science
  • Comput. Phys. Commun.
  • 2005
TLDR
This paper reviews two recently developed strategies that appear particularly promising: use of connectivity-altering Monte Carlo algorithms for rapid equilibration of atomistic models of long-chain polymer systems, calculation of their conformational, packing and volumetric properties, and assessment of their entanglement structure. Expand
Molecular and Mesoscale Simulation Methods for Polymer Materials
▪ Abstract Polymers offer a wide spectrum of possibilities for materials applications, in part because of the chemical complexity and variability of the constituent molecules, and in part because… Expand
Density functional theory and multiscale materials modeling
One of the vital ingredients in the theoretical tools useful in materials modeling at all the length scales of interest is the concept of density. In the microscopic length scale, it is the electron… Expand
Field-Theoretic Computer Simulation Methods for Polymers and Complex Fluids
We review a class of new computer simulation methods for polymeric fluids and other soft condensed matter systems that are based on an underlying field-theoretic description. These methods, while… Expand
Scale-Hopping in Computer Simulations of Polymers
TLDR
The purpose of the present synopsis to review some of the recent methodological advances concerning the systematic and, where available, automatic bridging between different levels of polymer simulation. Expand
Multiscale modeling of polymers on a surface: From ab initio density functional calculations of molecular adsorption to large-scale properties
By combining ab initio density functional calculations and polymer coarse-grained models we study the interplay of adsorption energy and conformational entropy for polymer systems in contact with a… Expand
EFFECTIVE INTERACTIONS IN SOFT CONDENSED MATTER PHYSICS
Abstract In this work, we present a review of recently achieved progress in the field of soft condensed matter physics, and in particular on the study of the static properties of solutions or… Expand
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