Selection of Optimal Polymerization Degree and Force Field in the Molecular Dynamics Simulation of Insulating Paper Cellulose
AbstractTo study the microscopic thermal aging mechanism of insulating paper cellulose through molecular dynamics simulation, it is important to select suitable DP (Degree of Polymerization) and force field for the cellulose model to shorten the simulation time and obtain correct and objective simulation results. Here, the variation of the mechanical properties and solubility parameters of models with different polymerization degrees and force fields were analyzed. Numerous cellulose models with different polymerization degrees were constructed to determine the relative optimal force field from the perspectives of the similarity of the density of cellulose models in equilibrium to the actual cellulose density, and the volatility and repeatability of the mechanical properties of the models through the selection of a stable polymerization degree using the two force fields. The results showed that when the polymerization degree was more than or equal to 10, the mechanical properties and solubility of cellulose models with the COMPASS (Condensed-phase Optimized Molecular Potential for Atomistic Simulation Studies) and PCFF (Polymer Consistent Force Field) force fields were in steady states. The steady-state density of the cellulose model using the COMPASS force field was closer to the actual density of cellulose. Thus, the COMPASS force field is favorable for molecular dynamics simulation of amorphous cellulose. View Full-Text
Scifeed alert for new publicationsNever miss any articles matching your research from any publisher
- Get alerts for new papers matching your research
- Find out the new papers from selected authors
- Updated daily for 49'000+ journals and 6000+ publishers
- Define your Scifeed now
Wang, X.; Tang, C.; Wang, Q.; Li, X.; Hao, J. Selection of Optimal Polymerization Degree and Force Field in the Molecular Dynamics Simulation of Insulating Paper Cellulose. Energies 2017, 10, 1377.
Wang X, Tang C, Wang Q, Li X, Hao J. Selection of Optimal Polymerization Degree and Force Field in the Molecular Dynamics Simulation of Insulating Paper Cellulose. Energies. 2017; 10(9):1377.Chicago/Turabian Style
Wang, Xiaobo; Tang, Chao; Wang, Qian; Li, Xiaoping; Hao, Jian. 2017. "Selection of Optimal Polymerization Degree and Force Field in the Molecular Dynamics Simulation of Insulating Paper Cellulose." Energies 10, no. 9: 1377.
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.