Molecular dynamic heterogeneity in relation to free volume and relaxation dynamics in organic glass-formers: oligomeric cis-1,4-poly(isoprene)

文献情報

出版日 2017-05-17

DOI 10.1039/C7CP00446J

インパクトファクター 3.676

著者

H. Švajdlenková, Z. Nógellová, J. Bartoš

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要旨

Herein, a combined study of the molecular rotation dynamics and free volume in cis-1,4-poly(isoprene) using two external probing techniques via ESR and PALS together with relaxation dynamics of the host medium via BDS is presented. The spectral evolution of the spin probe TEMPO from simulations over a wide range from 100 K up to 300 K exhibits three different regions of its correlation time consisting of a slow regime at low temperatures followed by the molecular dynamic heterogeneity zone from TslowX1 = Tfastin = 155 K = 0.82 × TDSCg up to Tc ≅ 236 K = 1.26 × TDSCg and ending with a fast regime at high temperatures with the further characteristic ESR temperatures, TslowX2 = 186 K ≅ TDSCg and TfastX1 = 260 K. These are in close coincidence with four characteristic PALS temperatures: TGb1 = 160 K, TPALSg = 190 K, TLb1 = 227 K, and TLb2 = 263 K. Finally, using BDS, we revealed that the high-frequency features of the structural relaxation of 1,4-PIP 0.8k were related to the observed effects in the ESR and PALS response of the liquid state.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Molecular dynamic heterogeneity in relation to free volume and relaxation dynamics in organic glass-formers: oligomeric cis-1,4-poly(isoprene)

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