A Multiscale Modeling Protocol To Generate Realistic Polymer Surfaces
| Autor: | Nate E. Schultz, Zhong Chen, Jan-Willem Handgraaf, Johannes G. E. M. Fraaije, Richard B. Ross, Shyamal K. Nath, Rubèn Serral Gracià, Shih-Hung Chou |
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| Rok vydání: | 2011 |
| Předmět: |
Surface (mathematics)
chemistry.chemical_classification Quantitative Biology::Biomolecules Mesoscopic physics Polymers and Plastics Chemistry Organic Chemistry Monte Carlo method Polymer Multiscale modeling Amorphous solid Inorganic Chemistry Molecular dynamics Materials Chemistry Statistical physics Protocol (object-oriented programming) |
| Zdroj: | Macromolecules. 44:1053-1061 |
| ISSN: | 1520-5835 0024-9297 |
| DOI: | 10.1021/ma1022567 |
| Popis: | We present a multiscale modeling protocol to generate realistic amorphous polymer surfaces. Our computational approach consists of several steps having different levels of molecular detail. Initially, we generate a course-grained polymer surface that is completely relaxed using mesoscopic simulation methods. In the second step we transform the equilibrated coarse-grained polymer surface to atomistic detail with a special “mapper” that takes as input the mesoscopic morphology and uses Monte Carlo techniques to generate the atomistic structure. In the final step the atomistically detailed surface is equilibrated by performing a short molecular dynamics simulation. The great advantage of this multiscale approach is that it allows the study of compounds that have intrinsically (very) slow equilibration dynamics such as polymers, which would be difficult to study with conventional simulation methods only. In addition, the multiscale approach makes it straightforward to “move” between different levels of molecu... |
| Databáze: | OpenAIRE |
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