Molecular insight into the Mullins effect: irreversible disentanglement of polymer chains revealed by molecular dynamics simulations
Literature Information
Chi Ma, Tuo Ji, Christopher G. Robertson, R. Rajeshbabu, Jiahua Zhu, Yalin Dong
The debate regarding the possible molecular origins of the Mullins effect has been ongoing since its discovery. Molecular dynamics (MD) simulations were carried out to elucidate the underlying mechanism of the Mullins effect. For the first time, the key characteristics associated with the Mullins effect, including (a) the majority of stress softening occurring in the first stretch, (b) continuous softening with stress increase, (c) a permanent set, and (d) recovery with heat treatment, are captured by molecular modeling. It is discovered that the irreversible disentanglement of polymer chains is physically sufficient to interpret these key characteristics, providing molecular evidence for this long-controversial issue. Our results also reveal that filled polymers exhibit three distinct regimes, i.e., the polymer matrix, the interface, and the filler. When subjected to external strain, the polymer matrix suffers from excess deformation, indicating strong heterogeneity within the filled polymer, which offers molecular insight for the formulation of physics-based constitutive relations for filled polymers.
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Physical Chemistry Chemical Physics

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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