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

  title={Multiscale modeling of polymer materials using field-theoretic methodologies: a survey about recent developments},
  author={Stephan A. Baeurle},
  journal={Journal of Mathematical Chemistry},
  • S. A. Baeurle
  • Published 10 July 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… 

Size and shape matter! a multiscale molecular simulation approach to polymer nanocomposites

Multiscale molecular modelling (MsM) techniques are applied in many fields of material science, but it is particularly important in the polymer field, due to the wide range of phenomena occurring at

Multiscale modeling of binary polymer mixtures: Scale bridging in the athermal and thermal regime.

A multiscale modeling procedure is presented for the efficient calculation of the static structural properties of binary homopolymer blends, using a united atom representation for the finer structure and a highly coarse-grained approach on the mesoscale.

Computer Simulations and Coarse-Grained Molecular Models Predicting the Equation of State of Polymer Solutions

Monte Carlo and molecular dynamics simulations are, in principle, powerful tools for carrying out the basic task of statistical thermodynamics, namely the prediction of macroscopic properties of

A new multiscale modeling method for simulating the loss processes in polymer solar cell nanodevices.

A new computer simulation technique is introduced, which permits to explore the causes of the occurrence of exciton and charge carrier loss phenomena at the nanoscale and to design new photovoltaic materials with optimized opto-electronic properties.

Coarse-grained simulations of macromolecules: from DNA to nanocomposites.

This review discusses multiscale modeling and simulations of macromolecules andmacromolecular systems in the context of two specific examples, one of which considers polymer nanocomposites and the other considers DNA melting and rehybridization.

Coarse-Grained Simulations of Macromolecules: From DNA to Nanocomposites

This review discusses multiscale modeling and simulations of macromolecules and macromolecular systems in the context of two specific examples. In the first, recent attempts to develop coarse-grained

A multiscale modeling study of loss processes in block-copolymer-based solar cell nanodevices.

A novel solar-cell simulation algorithm is used to study the causes of exciton and charge carrier loss phenomena and their dependence on the inter-monomeric interaction strength, chain architecture, and external mechanical loading and it is demonstrated that the process of charge trapping in defects can be reversed by changing the polarity of the electrodes.



Grand canonical investigations of prototypical polyelectrolyte models beyond the mean field level of approximation.

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.

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

Hierarchical modeling of amorphous polymers

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

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

Scale-Hopping in Computer Simulations of Polymers

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.

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

Incorporating fluctuations and dynamics in self-consistent field theories for polymer blends

We review various methods to investigate the statics and the dynamics of collective composition fluctuations in dense polymer mixtures within fluctuating-field approaches. The central idea of