Mapping Atomistic to Coarse-Grained Polymer Models Using Automatic Simplex Optimization to Fit Structural Properties

By Dirk Reith, H. Meyer, F. Mueller-Plathe. 2000

208 citations recorded by the source corpus.

We develop coarse-grained force fields for poly(vinyl alcohol) and poly(acrylic acid) oligomers. In both cases, one monomer is mapped onto a coarse-grained bead. The new force fields are designed to match structural properties such as radial distribution functions of various kinds derived by atomistic simulations of these polymers. The mapping is therefore constructed in a way to take into account as much atomistic information as possible. On the technical side, our approach consists of a simplex algorithm which is used to optimize automatically nonbonded parameters as well as bonded parameters. Besides their similar conformation (only the functional side group differs), poly(acrylic acid) was chosen to be in aqueous solution in contrast to a poly(vinyl alcohol) melt. For poly(vinyl alcohol), a nonoptimized bond angle potential turns out to be sufficient in connection with a special, optimized nonbonded potential. No torsional potential has to be applied here. For poly(acrylic acid), we show that each pea...

Subfields: Fluid Flow and Transfer Processes, Materials Chemistry, Polymers and Plastics

View Paper: https://www.semanticscholar.org/paper/ab4779b2b845b053017c5ff459e3993aa932d48b

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In Fluid Flow and Transfer Processes

In Materials Chemistry

In Polymers and Plastics

Citations in the corpus

Coarse-graining in polymer simulation: from the atomistic to the mesoscopic scale and back. (2002, methodology): “Polymers treated in our group with these types of models together with automatic parameterisation include: sodium poly(acrylic acid) in dilute aqueous solution,[22, 26] poly(vinyl alcohol) in the melt,[26-28] and polyisoprene melts.”
Challenges in Multiscale Modeling of Polymer Dynamics (2013, background): “In most studies, the super atom is defined to be a spherical particle [37,177,184,189–191], but there are also some studies attempting to do generalizations for anisotropic potentials [192,193].”