87 citations · 322 across the 12 of their papers we have counts for
7 papers · 1 filter
ESPResSo++: A Fast and Extensible Molecular Simulation Package for Coarse-Grained Models
Zhen-Hao Xu, James Vance, Nikita Tretyakov +9
ESPResSo++ is an open-source software package for molecular dynamics (MD) simulations with a particular emphasis on coarse-grained (CG) models of soft matter systems. Written in C+…
Hierarchical modeling of polystyrene melts: From soft blobs to atomistic resolution
Guojie Zhang, Anthony Chazirakis, Vagelis A. Harmandaris +3
We demonstrate that hierarchical backmapping strategies incorporating generic blob-based models can equilibrate melts of high-molecular-weight polymers, described with chemically s…
ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation
Horacio V. Guzman, Nikita Tretyakov, Hideki Kobayashi +6
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within…
One size fits all: equilibrating chemically different polymer liquids through universal long-wavelength description
Guojie Zhang, Torsten Stuehn, Kostas Ch. Daoulas +1
Mesoscale behavior of polymers is frequently described by universal laws. This physical property motivates us to propose a new modeling concept, grouping polymers into classes with…
Equilibration of High Molecular-Weight Polymer Melts: A Hierarchical Strategy
Guojie Zhang, Livia A. Moreira, Torsten Stuehn +2
A strategy is developed for generating equilibrated high molecular-weight polymer melts described with microscopic detail by sequentially backmapping coarse-grained (CG) configurat…
Depleted Depletion Drives Polymer Swelling in Poor Solvent Mixtures
Debashish Mukherji, Carlos M. Marques, Torsten Stuehn +1
Macromolecular solubility in solvent mixtures often exhibit striking and paradoxical nature. For example, when two well miscible poor solvents for a given polymer are mixed togethe…