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Energies 2017, 10(9), 1377; https://doi.org/10.3390/en10091377

Selection of Optimal Polymerization Degree and Force Field in the Molecular Dynamics Simulation of Insulating Paper Cellulose

1
College of Engineering and Technology, Southwest University, Chongqing 400715, China
2
State Grid Chongqing Electric Power Co. Chongqing Electric Power Research Institute, Chongqing 401123, China
3
Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing 400044, China
*
Author to whom correspondence should be addressed.
Received: 22 August 2017 / Revised: 5 September 2017 / Accepted: 8 September 2017 / Published: 11 September 2017
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Abstract

To 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
Keywords: insulating paper cellulose; polymerization degree; force field; molecular dynamics simulation insulating paper cellulose; polymerization degree; force field; molecular dynamics simulation
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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.

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