Coarse‐graining in polymer simulation: from the atomistic to the mesoscopic scale and back

F Müller‐Plathe - ChemPhysChem, 2002 - Wiley Online Library
Polymers can be theoretically and computationally described by models pertaining to
different length scales and corresponding time scales. These models have traditionally been …

Multiscale simulation of soft matter systems–from the atomistic to the coarse-grained level and back

C Peter, K Kremer - Soft Matter, 2009 - pubs.rsc.org
Many physical phenomena and properties of soft matter systems such as synthetic or
biological materials are governed by interactions and processes on a wide range of length …

[图书][B] The glass transition: relaxation dynamics in liquids and disordered materials

E Donth - 2013 - books.google.com
The glass transition is well known to glass makers or from the common ex perience of drying
a used chewing gum. A liquid melt or a rubber becomes a solid glass when its temperature …

[图书][B] Coarse-graining of condensed phase and biomolecular systems

GA Voth - 2008 - taylorfrancis.com
Exploring recent developments in the field, Coarse-Graining of Condensed Phase and
Biomolecular Systems examines systematic ways of constructing coarse-grained …

Understanding and modeling polymers: The challenge of multiple scales

F Schmid - ACS Polymers Au, 2022 - ACS Publications
Polymer materials are multiscale systems by definition. Already the description of a single
macromolecule involves a multitude of scales, and cooperative processes in polymer …

Simulation of polymer melts. I. Coarse‐graining procedure for polycarbonates

W Tschöp, K Kremer, J Batoulis, T Bürger… - Acta …, 1998 - Wiley Online Library
The paper introduces a systematic procedure to coarse grain atomistic polymer models into
a mesoscopic model, which then allows an effective and fast simulation of melts. The …

Challenges in multiscale modeling of polymer dynamics

Y Li, BC Abberton, M Kröger, WK Liu - Polymers, 2013 - mdpi.com
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 …

Permeation of polymers—a computational approach

F Müller‐Plathe - Acta Polymerica, 1994 - Wiley Online Library
This article reviews the progress that has been made in recent years in computer modelling
of the transport of small atoms, molecules and ions through synthetic polymers. We discuss …

Bridging the gap between atomistic and coarse-grained models of polymers: Status and perspectives

J Baschnagel, K Binder, P Doruker, AA Gusev… - Viscoelasticity, atomistic …, 2000 - Springer
Recent developments that increase the time and distance scales accessible in the
simulations of specific polymers are reviewed. Several different techniques are similar in that …

Biological and synthetic membranes: What can be learned from a coarse-grained description?

M Müller, K Katsov, M Schick - Physics Reports, 2006 - Elsevier
We discuss the role coarse-grained models play in the investigation of the structure and
thermodynamics of bilayer membranes, and we place them in the context of alternative …