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

Xiaobo Wang, Chao Tang, Qian Wang, Xiaoping Li and Jian Hao
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Xiaobo Wang: College of Engineering and Technology, Southwest University, Chongqing 400715, China
Chao Tang: College of Engineering and Technology, Southwest University, Chongqing 400715, China
Qian Wang: State Grid Chongqing Electric Power Co. Chongqing Electric Power Research Institute, Chongqing 401123, China
Xiaoping Li: State Grid Chongqing Electric Power Co. Chongqing Electric Power Research Institute, Chongqing 401123, China
Jian Hao: Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing 400044, China

Energies, 2017, vol. 10, issue 9, 1-11

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.

Keywords: insulating paper cellulose; polymerization degree; force field; molecular dynamics simulation (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2017
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (1)

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