期刊
MACROMOLECULES
卷 54, 期 12, 页码 5335-5343出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.macromol.1c00206
关键词
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资金
- National Science Foundation (NSF) PIRE grant [1545884]
- NSF Extreme Science and Engineering Discovery Environment (XSEDE) award [TG-DMR150034]
- U.S. DOE's National Nuclear Security Administration [DE-NA-0003525]
- Office Of Internatl Science &Engineering
- Office Of The Director [1545884] Funding Source: National Science Foundation
Recent studies have shown that polymer-nanoparticle composites with ultra-high NP loading exhibit remarkable mechanical properties, and molecular dynamics simulations reveal that changes in polymer dynamics depend on the number of NPs in contact with a polymer segment, demonstrating a high level of dynamic heterogeneity in PNCs with ultra-high NP loading.
Recent experimental and simulation studies have shown that polymer-nanoparticle (NP) composites (PNCs) with ultra-high NP loading (>50%) exhibit remarkable mechanical properties and dramatic increases in polymer glass-transition temperature, viscosity, and thermal stability compared to the bulk polymer. These deviations in macroscopic properties suggest a slowdown in both segmental and chain-scale polymer dynamics due to confinement. In this work, we examine the polymer conformations and dynamics in these PNCs using molecular dynamics simulations of both unentangled and entangled coarse-grained polymers in random-close-packed NP packings with varying polymer fill fractions. We find that the changes in the polymer dynamics depend on the number of NPs in contact with a polymer segment. Using the number of polymer-NP contacts and different polymer chain conformations as criteria for categorization, we further examine the polymer dynamics at multiple length scales to show the high level of dynamic heterogeneity in PNCs with ultra-high NP loading.
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