Thermodynamic consistency and other challenges in coarse-graining models

An analytical coarse-graining method which preserves the free energy, structural correlations, and thermodynamic state of polymer melts from the atomistic to the mesoscale

(2014) J. McCarty et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-Graining Poly(ethylene oxide)–Poly(propylene oxide)–Poly(ethylene oxide) (PEO–PPO–PEO) Block Copolymers Using the MARTINI Force Field

(2014) Selina Nawaz et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Multi-blob coarse graining for ring polymer solutions

(2014) Arturo Narros et al.   Soft Matter

Effective potentials for representing polymers in melts as chains of interacting soft particles

(2013) A. J. Clark et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical reconstruction of realistic dynamics of highly coarse-grained cis-1,4-polybutadiene melts

(2013) I. Y. Lyubimov et al.   JOURNAL OF CHEMICAL PHYSICS

Representability and Transferability of Kirkwood–Buff Iterative Boltzmann Inversion Models for Multicomponent Aqueous Systems

(2013) Pritam Ganguly et al.   Journal of Chemical Theory and Computation

The Theory of Ultra-Coarse-Graining. 1. General Principles

(2013) James F. Dama et al.   Journal of Chemical Theory and Computation

Hierarchical Multiscale Modeling of Polymer–Solid Interfaces: Atomistic to Coarse-Grained Description and Structural and Conformational Properties of Polystyrene–Gold Systems

(2013) Karen Johnston et al.   MACROMOLECULES

Chemically transferable coarse-grained potentials from conditional reversible work calculations

(2012) E. Brini et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamic Consistency in Variable-Level Coarse Graining of Polymeric Liquids

(2012) A. J. Clark et al.   PHYSICAL REVIEW LETTERS

First-principle approach to rescale the dynamics of simulated coarse-grained macromolecular liquids

(2011) I. Lyubimov et al.   PHYSICAL REVIEW E

Mapping of polymer melts onto liquids of soft-colloidal chains

(2010) A. J. Clark et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) J. McCarty et al.   JOURNAL OF CHEMICAL PHYSICS

Versatile Object-Oriented Toolkit for Coarse-Graining Applications

(2009) Victor Rühle et al.   Journal of Chemical Theory and Computation

Multiscale Modeling of Coarse-Grained Macromolecular Liquids

(2009) J. McCarty et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Predicting polymer dynamics at multiple length and time scales

(2009) Vagelis A. Harmandaris et al.   Soft Matter

The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS

The relative entropy is fundamental to multiscale and inverse thermodynamic problems

(2008) M. Scott Shell   JOURNAL OF CHEMICAL PHYSICS