Molecular dynamics simulations of the dielectric relaxation behavior of polymers and their solutions at high temperatures

Literature Information

Publication Date 2002-01-15
DOI 10.1039/B106480K
Impact Factor 3.676
Authors

E. Saiz, E. Riande


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Abstract

In this paper the dielectric relaxation behavior at high temperatures of bulk poly(vinyl acetate) and of its toluene solutions is simulated using molecular dynamics procedures and compared with experimental results obtained for these systems in a wide range of temperatures. The relaxation behavior is described by a stretched exponential function, the exponent of which lies in the range 0.5–0.6. Moreover, the temperature dependence of the mean relaxation time of the absorption is rather weak in comparison with that reported for the α relaxation of supercooled liquids near Tg.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

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