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.
Related Literature
Network formation in polyethyleneglycol solutions. An intradiffusion study
DOI: 10.1039/A905035C
Atomistic simulation and molecular dynamics of model systems for perfluorinated ionomer membranes
DOI: 10.1039/A905267D
Studies on cobalt-tris(bipyridyl) complexes in acetonitrile–water mixtures
Gerhard Gritzner
DOI: 10.1039/B100487P
Positrons in doped pyrene
Tomasz Goworek, Czesław Rybka, Jan Wawryszczuk
DOI: 10.1039/B008826I
Flow-distributed oscillation patterns in the Oregonator model
J. R. Bamforth, J. H. Merkin, S. K. Scott, R. Tóth, V. Gáspár
DOI: 10.1039/B010094N
Complexation behaviour of p-tert-butylcalix[4]arene and p-tert-butylcalix[6]arene towards acetone
Francesca Benevelli, Waclaw Kolodziejski, Krzysztof Wozniak, Jacek Klinowski
DOI: 10.1039/B100894N
Interaction of tetrameric silver with ammonia in AgCs-rho zeolite
Jaroslaw Sadlo, Marek Danilczuk, Jacek Michalik
DOI: 10.1039/B008246P
Role of hysteresis in the molecular picture of friction
D. J. Diestler, G. T. Gao, X. C. Zeng
DOI: 10.1039/B007772K
The investigation of mixed monolayers adsorbed from solution: octane and nonane mixtures on graphite
DOI: 10.1039/A906184C
Phthalocyanines: structure and vibrations
Daniel R. Tackley, Geoffrey Dent, W. Ewen Smith
DOI: 10.1039/B007763L
You might also like
What are the main uses of (3.beta.)-3-Hydroxy-N,N-dimethyl-chol-5-en-24-amide (CAS: 79066-03-8)?
(3.beta.)-3-Hydroxy-N,N-dimethyl-chol-5-en-24-amide (CAS: 79066-03-8) is primari...
What regulatory guidelines apply to 5-(aminomethyl)-2-methoxyphenol (CAS: 89702-89-6)?
5-(Aminomethyl)-2-methoxyphenol (CAS: 89702-89-6) is classified under GHS as a s...
What is Thieno[2,3-c]pyridin-7(6H)-one (CAS: 28981-13-7)?
Thieno[2,3-c]pyridin-7(6H)-one (CAS: 28981-13-7) is a heterocyclic organic compo...
Is 1-[(6-Methoxy-3-pyridinyl)methyl]-4-piperidinamine dihydrochloride (CAS: 1185311-28-7) safe?
1-[(6-Methoxy-3-pyridinyl)methyl]-4-piperidinamine dihydrochloride is generally ...
What regulatory guidelines apply to [(2E)-3-Phenyl-2-propen-1-yl]phosphonic acid (CAS: 146404-58-2)?
[(2E)-3-Phenyl-2-propen-1-yl]phosphonic acid (CAS: 146404-58-2) is regulated und...
What regulatory guidelines apply to 6-Bromo-7-methoxyquinoline (CAS: 1620515-86-7)?
6-Bromo-7-methoxyquinoline (CAS: 1620515-86-7) falls under the scope of the Glob...
What industries use (2R)-1-(1-Benzofuran-2-yl)-N-propyl-2-pentanamine (CAS: 260550-89-8)?
This compound is primarily used in the pharmaceutical industry for the developme...
What are the main uses of 1-Ethyl-7-[2-methyl-6-(4H-1,2,4-triazol-3-yl)-3-pyridinyl]-3,5-dihydropyrazino[2,3-b]pyrazin-2(1H)-one (CAS: 1228013-15-7)?
1-Ethyl-7-[2-methyl-6-(4H-1,2,4-triazol-3-yl)-3-pyridinyl]-3,5-dihydropyrazino[2...
Are there alternatives to {5-(Acryloylamino)-2-[(dimethylamino)methyl]phenyl}boronic acid (CAS: 1217500-78-1) in synthesis?
Alternative reagents such as 2-[(dimethylamino)methyl]phenylboronic acid or rela...
What is 3-(Piperidin-4-yloxy)pyridine (CAS: 310881-48-2)?
3-(Piperidin-4-yloxy)pyridine (CAS: 310881-48-2) is an organic compound with the...
Source Journal
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.










![4,4-Difluoro-2-methyl-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline structure 4,4-Difluoro-2-methyl-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-proline structure](https://static.chemtradehub.com/structs/119/1194032-23-9-f426.webp)


![(3E)-3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]dihydro-2(3H)-furanone structure (3E)-3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]dihydro-2(3H)-furanone structure](https://static.chemtradehub.com/structs/102/102271-49-8-cba7.webp)
![Ethanone, 1-[4-chloro-2-(methylthio)-5-pyrimidinyl]- structure Ethanone, 1-[4-chloro-2-(methylthio)-5-pyrimidinyl]- structure](https://static.chemtradehub.com/structs/661/66116-82-3-863e.webp)