Overview
Coarse-grained methods for polymeric materials: enthalpy- and entropy-driven models
Paola Carbone,
Carlos Avendaño,
Corresponding Author
Paola Carbone
School of Chemical Engineering and Analytical Science, The University of Manchester, Manchester, United Kingdom
Correspondence to: [email protected]Search for more papers by this authorCarlos Avendaño
School of Chemical Engineering and Analytical Science, The University of Manchester, Manchester, United Kingdom
Search for more papers by this authorPaola Carbone,
Carlos Avendaño,
Corresponding Author
Paola Carbone
School of Chemical Engineering and Analytical Science, The University of Manchester, Manchester, United Kingdom
Correspondence to: [email protected]Search for more papers by this authorCarlos Avendaño
School of Chemical Engineering and Analytical Science, The University of Manchester, Manchester, United Kingdom
Search for more papers by this authorThe authors have declared no conflicts of interest in relation to this article.
Abstract
Polymers are multiscale systems by construction. They are formed by several monomeric units connected by covalent bonds whose chemical nature defines the rigidity of the chain. The interconnection between the monomeric units determines the interdependence of the motion of the different chain segments and the intrinsic multiscale nature of polymeric materials. This characteristic is reflected on the different modeling techniques that can be used to simulate polymeric materials. Because of the large conformational space that needs to be sampled when simulating polymers, coarse-grained (CG) models are commonly used and depending on which part of the system free energy (enthalpy, entropy, or both) is relevant for the properties of interest, the appropriate modeling techniques should be used. Each model is characterized by advantages and limitations that can have a great impact on the quality of the results obtained. In this overview, we address some of the more common CG techniques presented in the literature for the modeling of polymeric materials at different length scales. WIREs Comput Mol Sci 2014, 4:62–70. doi: 10.1002/wcms.1149
This article is categorized under:
- Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods
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