Analysis of structural difference of the solvent affect to crystallization of the PVDF using molecular dynamics simulations
발표자
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초록
내용
In recent, demand for better Li-ion batteries has increased and studies of finding substitute of NMP solvent in electrode manufacturing process are active due to its toxicity. Relatively poor solvent, DMF was promising with similar properties and lower toxicity compared to NMP. To establish a better slurry system, relationship between solvents and binder polymer PVDF at the atomic scale is needed. Our study used MD simulation to determine the crystallization behavior of PVDF in NMP/DMF solvents. As the concentration of PVDF increased, ß phase increased and phase transformation of PVDF is occurred between 34wt% and 50wt%. Higher proportion of ß phase in DMF due to tightly stacked structure around PVDF and strong interaction between NMP oxygen and PVDF was established through RDF results. Moreover, ß phase was maintained in longer distance from DMF than NMP founded by dihedral angle analysis. The result of our work could give positive influence on future electrode slurry design.