Particle-based coarse-grained simulations bridge the scales between models with atomistic details and a continuum description. They are typically applied to systems ranging from the nanometer scale to the micron scale. Examples for these systems are polymers, colloids or biological cells. In this chapter we will first provide an overview of simulation techniques suitable for coarse-grained models, in particular molecular dynamics and Monte Carlo schemes. Afterwards the simulation package ESPResSo is shortly described, together with simulation models from different fields that illustrate its new capabilities. In particular, we highlight simulations of weak polyelectrolytes, hydrogels, soft magnetic materials and chemical reactions subject to a flow field.
%0 Book Section
%1 weeber2023espresso
%A Weeber, Rudolf
%A Grad, Jean-Noël
%A Beyer, David
%A Blanco, Pablo M.
%A Kreissl, Patrick
%A Reinauer, Alexander
%A Tischler, Ingo
%A Košovan, Peter
%A Holm, Christian
%B Reference Module in Chemistry, Molecular Sciences and Chemical Engineering
%D 2023
%I Elsevier
%K EXC2075 PN3 PN3-12 PN3-3 curated
%R https://doi.org/10.1016/B978-0-12-821978-2.00103-3
%T ESPResSo, a Versatile Open-Source Software Package for Simulating Soft Matter Systems
%U https://www.sciencedirect.com/science/article/pii/B9780128219782001033
%X Particle-based coarse-grained simulations bridge the scales between models with atomistic details and a continuum description. They are typically applied to systems ranging from the nanometer scale to the micron scale. Examples for these systems are polymers, colloids or biological cells. In this chapter we will first provide an overview of simulation techniques suitable for coarse-grained models, in particular molecular dynamics and Monte Carlo schemes. Afterwards the simulation package ESPResSo is shortly described, together with simulation models from different fields that illustrate its new capabilities. In particular, we highlight simulations of weak polyelectrolytes, hydrogels, soft magnetic materials and chemical reactions subject to a flow field.
%@ 978-0-12-409547-2
@incollection{weeber2023espresso,
abstract = {Particle-based coarse-grained simulations bridge the scales between models with atomistic details and a continuum description. They are typically applied to systems ranging from the nanometer scale to the micron scale. Examples for these systems are polymers, colloids or biological cells. In this chapter we will first provide an overview of simulation techniques suitable for coarse-grained models, in particular molecular dynamics and Monte Carlo schemes. Afterwards the simulation package ESPResSo is shortly described, together with simulation models from different fields that illustrate its new capabilities. In particular, we highlight simulations of weak polyelectrolytes, hydrogels, soft magnetic materials and chemical reactions subject to a flow field.},
added-at = {2024-03-14T11:00:47.000+0100},
author = {Weeber, Rudolf and Grad, Jean-Noël and Beyer, David and Blanco, Pablo M. and Kreissl, Patrick and Reinauer, Alexander and Tischler, Ingo and Košovan, Peter and Holm, Christian},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/249fcdaaaf0f131bd07dfc3421f0ed9ee/simtech},
booktitle = {Reference Module in Chemistry, Molecular Sciences and Chemical Engineering},
doi = {https://doi.org/10.1016/B978-0-12-821978-2.00103-3},
interhash = {3b0b8c6ac78b3bdc154adb1820accfde},
intrahash = {49fcdaaaf0f131bd07dfc3421f0ed9ee},
isbn = {978-0-12-409547-2},
keywords = {EXC2075 PN3 PN3-12 PN3-3 curated},
publisher = {Elsevier},
timestamp = {2024-09-02T15:11:03.000+0200},
title = {ESPResSo, a Versatile Open-Source Software Package for Simulating Soft Matter Systems},
url = {https://www.sciencedirect.com/science/article/pii/B9780128219782001033},
year = 2023
}
