Crystallization behavior of polyvinylidene fluoride (PVDF) in NMP/DMF solvents: a molecular dynamics study

• Published in: RSC advances Vol. 13; no. 19; pp. 12917 - 12924
• Main Authors: Park, Anseong, Jung, Je-Yeon, Kim, Seungtae, Kim, WooJin, Seo, Min Young, Kim, Sangdeok, Kim, YongJoo, Lee, Won Bo
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 24.04.2023; The Royal Society of Chemistry
• Subjects: Chemistry; Crystallization; Distribution functions; Fluorides; Fluorine; Hydrogen atoms; Molecular dynamics; Oxygen atoms; Polyvinylidene fluorides; Radial distribution; Solvation; Solvents
• ISSN: 2046-2069; 2046-2069
• DOI: 10.1039/d3ra00549f

In this study, the crystallization behavior of polyvinylidene fluoride (PVDF) in NMP/DMF solvent at 9 to 67 weight percent (wt%) was analyzed by molecular dynamics (MD) simulation. The PVDF phase did not gradually change with the incremental increase in PVDF wt%, but displayed rapid shifts at 34 and 50 wt% in both solvents. The solvation behavior between the two solvents was quite identical from the similar radial distribution functions. However, PVDFs in DMF solvent showed a higher ratio of β phase crystalline structures than those in NMP solvent. It was found that DMF solvents were more tightly packed near trans state PVDF fluorine compared to NMP solvents. Also, NMP oxygen atoms interacted more favorably with gauche state PVDF hydrogen atoms over DMF oxygen atoms. The evaluation of properties observed in atomic scale interactions, such as trans state inhibition and gauche state preference, can be used as indicators in future solvent research. In this study, the crystallization behavior of polyvinylidene fluoride (PVDF) in NMP/DMF solvent at 9 to 67 weight percent (wt%) was analyzed by molecular dynamics (MD) simulation.