[Published online Journal of Computer Chemistry, Japan -International Edition Vol.11, -, by J-STAGE]
<Title:> Development of Coarse-Grained Molecular Dynamics Simulation Model to Elucidate the Wear Behavior of Concentrated Polymer Brushs
<Author(s):> Yukihi HARA, Yusuke OOTANI, Shuichi UEHARA, Arisa CHIBA, Shogo FUKUSHIMA, Nobuki OZAWA, Momoji KUBO
<Corresponding author E-Mill:> yusuke.ootani.e1(at)tohoku.ac.jp
<Abstract:> To elucidate the micro-scale wear mechanisms of concentrated polymer brushes (CPB), we developed a coarse-grained molecular dynamics (CGMD) model of CPB-against-slider sliding simulation with an explicit solvent. Under good solvent conditions, the CPB swelled. The thickness of the swollen CPB reached approximately 77% of the fully stretched length, which is in close agreement with the experimentally determined range for swollen film thicknesses of CPB. The validity of the developed model was evaluated through a sliding simulation. The simulation analysis showed that the wear of the CPB can involve multiple factors, such as contact with the slider, solvent flow, and interactions between polymer chains. This indicates that the simulation model allows us to analyze not only the wear caused by direct contact with the slider but also the wear caused by solvent flow.
<Keywords:> Concentrated Polymer Brushs, Wear, Coarse-Grained Molecular Dynamics, Tribology, Polymer
<URL:> https://www.jstage.jst.go.jp/article/jccjie/11/0/11_2024-0036/_html
<Title:> Development of Coarse-Grained Molecular Dynamics Simulation Model to Elucidate the Wear Behavior of Concentrated Polymer Brushs
<Author(s):> Yukihi HARA, Yusuke OOTANI, Shuichi UEHARA, Arisa CHIBA, Shogo FUKUSHIMA, Nobuki OZAWA, Momoji KUBO
<Corresponding author E-Mill:> yusuke.ootani.e1(at)tohoku.ac.jp
<Abstract:> To elucidate the micro-scale wear mechanisms of concentrated polymer brushes (CPB), we developed a coarse-grained molecular dynamics (CGMD) model of CPB-against-slider sliding simulation with an explicit solvent. Under good solvent conditions, the CPB swelled. The thickness of the swollen CPB reached approximately 77% of the fully stretched length, which is in close agreement with the experimentally determined range for swollen film thicknesses of CPB. The validity of the developed model was evaluated through a sliding simulation. The simulation analysis showed that the wear of the CPB can involve multiple factors, such as contact with the slider, solvent flow, and interactions between polymer chains. This indicates that the simulation model allows us to analyze not only the wear caused by direct contact with the slider but also the wear caused by solvent flow.
<Keywords:> Concentrated Polymer Brushs, Wear, Coarse-Grained Molecular Dynamics, Tribology, Polymer
<URL:> https://www.jstage.jst.go.jp/article/jccjie/11/0/11_2024-0036/_html
