Bottom-up coarse-graining: Principles and perspectives

J Jin, AJ Pak, AEP Durumeric, TD Loose… - Journal of chemical …, 2022 - ACS Publications
Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …

Chemically specific coarse‐graining of polymers: Methods and prospects

S Dhamankar, MA Webb - Journal of Polymer Science, 2021 - Wiley Online Library
Coarse‐grained (CG) modeling is an invaluable tool for the study of polymers and other soft
matter systems due to the span of spatiotemporal scales that typify their physics and …

Introducing memory in coarse-grained molecular simulations

V Klippenstein, M Tripathy, G Jung… - The Journal of …, 2021 - ACS Publications
Preserving the correct dynamics at the coarse-grained (CG) level is a pressing problem in
the development of systematic CG models in soft matter simulation. Starting from the seminal …

[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 …

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 …

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 …

Temperature-transferable coarse-grained potentials for ethylbenzene, polystyrene, and their mixtures

HJ Qian, P Carbone, X Chen… - …, 2008 - ACS Publications
In this article, we present coarse-grained potentials of ethylbenzene developed at 298 K and
of amorphous polystyrene developed at 500 K by the pressure-corrected iterative Boltzmann …

Multiscale modeling of soft matter: scaling of dynamics

D Fritz, K Koschke, VA Harmandaris… - Physical Chemistry …, 2011 - pubs.rsc.org
Many physical phenomena and properties of soft matter systems are characterized by an
interplay of interactions and processes that span a wide range of length-and time scales …

Dynamics of polystyrene melts through hierarchical multiscale simulations

VA Harmandaris, K Kremer - Macromolecules, 2009 - ACS Publications
A quantitative understanding and prediction of the dynamics of entangled polymer melts is a
long-standing problem. In this work we present results about the dynamical and rheological …

Multiscale simulation of soft matter systems

C Peter, K Kremer - Faraday discussions, 2010 - pubs.rsc.org
This paper gives a short introduction to multiscale simulation approaches in soft matter
science. This paper is based on and extended from a previous review. 1 (1. C. Peter and K …