Short and Intermediate Range Order in Poly(alkylene oxide)s. A Neutron Diffraction and Molecular Dynamics Simulation Study

Gerstl, Christine; Brodeck, Martin; Schneider, Gerald J.; Su, Yixi; Allgaier, Jürgen; Arbe, Arantxa; Colmenero, Juan; Richter, D.

doi:10.1021/ma301197y

Cited by 33 publications

(54 citation statements)

References 47 publications

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“…Figure 1(c) displays neutron diffraction results on fully deuterated PAOs [7]. They globally show the same features as PnMAs' patterns, what could be interpreted as a signature of the nanosegregation of alkyl side groups and main chains also in this family.…”

Section: Extension Of This Scenario To Paosmentioning

confidence: 69%

“…Diffraction experiments were carried out on D16 and D7 at the ILL and on DNS at the JCNS in Garching, Germany. Further details on the experiments can be found elsewhere [5][6][7][8].…”

Section: Neutron Scatteringmentioning

confidence: 99%

“…Fully atomistic molecular dynamics simulations were carried out on PBO [28] and PHO [7]. Details on the simulation methods and validation of the cells are given in the respective references.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

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Nanophase Separation and Exotic Dynamic Behavior in Comb-Like Polymers

Arbe

2013

J. Phys. Soc. Jpn.

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We show the potential of neutron scattering combined with isotopic labeling to unravel structural and dynamical properties of 'comb-like' polymers. Results on homopolymers with alkyl side groups of varying length, namely on the families of poly(n-alkyl methacrylates) (PnMAs) and poly(alkylene oxides) (PAOs) are summarized. Diffraction experiments and fully atomistic molecular dynamics simulations evidence the formation of self-assembled nanodomains of the side groups surrounded by the main chains, independently of the nature of the latter. Neutron spin echo, time of flight and backscattering techniques were employed to investigate the collective dynamics relating inter-and intra-nanodomain correlations as well as the incoherent scattering function of hydrogens. The results are combined with other experimental techniques -dielectric spectroscopy and differential scanning calorimetry-to put into a context the dynamical processes identified. Plasticization and confinement effects arise in PnMAs, but not in the PAOs counterparts. The results point to the dynamic asymmetry developed in systems with intrinsic dynamic heterogeneities between the constituent parts as the key ingredient leading to the main features observed in PnMAs. This scenario is supported by coarsegrained simulations on generic comb-like polymers.

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Section: Extension Of This Scenario To Paosmentioning

confidence: 69%

“…Diffraction experiments were carried out on D16 and D7 at the ILL and on DNS at the JCNS in Garching, Germany. Further details on the experiments can be found elsewhere [5][6][7][8].…”

Section: Neutron Scatteringmentioning

confidence: 99%

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Nanophase Separation and Exotic Dynamic Behavior in Comb-Like Polymers

Arbe

2013

J. Phys. Soc. Jpn.

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“…For example, for comb-like polymers (polymers with long alkyl side-groups) nano-phase separation has been identified and, under certain conditions, also confinement effects. [32][33][34] The chain dynamics of polymer rings 35 and the branch-point motions of star polymers 36 have also been investigated by NSE during the recent past years, providing direct microscopic insight into their intriguing rheological properties.…”

Section: Recent Progress On Polymer Dynamics By Neutron Scatteringmentioning

confidence: 99%

“…In agreement with the simulations, the presence of alkyl nanodomains was also reported by neutron diffraction on another family of homopolymers with alkyl side groups of different lengths, the poly(alkylene oxide)s (PAOs). 33 These polymers were subject of a thorough QENS investigation combining three different spectrometers to cover the widest possible dynamic range. 34 the side groups and simultaneous anomalous diffusion associated to the segmental motions involved in the -relaxation.…”

Section: Polymers With Complex Monomeric Units Or/and Chain Architectmentioning

confidence: 99%

Recent progress on polymer dynamics by neutron scattering: From simple polymers to complex materials

Colmenero

Arbe

2012

J Polym Sci B Polym Phys

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ABSTRACT:The recent (from 2010 onward) contributions of quasielastic neutron scattering techniques (time of flight, backscattering, and neutron spin echo) to the characterization and understanding of dynamical processes in soft materials based on polymers are analyzed. The selectivity provided by the combination of neutron scattering and isotopic-in particular, proton/deuterium-labeling allows the isolated study of chosen molecular groups and/or components in a system. This opportunity, together with the capability of neutrons to provide space/time resolution at the relevant length scales in soft matter, allows unraveling the nature of the large variety of molecular motions taking place in materials of increasing complexity. As a result, recent relevant works can be found dealing with dynamical process which associated characteristic lengths and nature are as diverse as, for example, phenyl motions in a glassy linear homopolymer like polystyrene and the chain dynamics of a polymer adsorbed on dispersed clay platelets. © 2012 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 51: 2013 KEYWORDS: molecular dynamics; neutron scattering; relaxation POLYMER DYNAMICS AT DIFFERENT LENGTH AND TIME SCALES: FROM SIMPLE POLYMERS TO COMPLEX MATERIALSPolymers are composed of macromolecules which are built up by a large number N of monomer units linked together by covalent bonds. Because of this macromolecular nature, the structural and dynamic properties of polymeric systems strongly depend on a hierarchy of length and time scales. From a structural point of view, the random coil shape of linear polymer chains in the melt and glassy state-proposed by Flory in the 50s 1 -is nowadays well established by small angle neutron diffraction (SANS). At smaller length scales than those characteristic for the chain dimensions, the local arrangements of the atoms give rise to broad maxima in the static structure factor S(Q) also accessible by neutron diffraction. Usually, a first main peak centered at Q-values ≈ 1 . . . 1.5 Å −1 is present. The T-dependence of this maximum, following the expansion coefficient, indicates an interchain origin, that is, it mainly relates to correlations between atoms belonging to different chains (or to the same chain but well separated segments).2 A second peak located at ∼3 Å −1can also be usually found in S(Q). The small value of the associated characteristic length and its weak T-dependence indicate the intrachain nature of the correlations giving rise to this maximum. We also note that the broadening of the Bragg peaks found in polymers reveals a clear amorphous character. In fact, the features shown in S(Q) in polymeric systems are universal for amorphous materials, not only for polymers, and in particular for glass forming systems. Thus, a universal behavior common for all glass forming materials can also be expected in the dynamics, including the observation of the glass transition phenomenon. 3As anticipated, the complexity of amorphous polymers shows up not only in the structural propertie...

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Relaxation Processes in Liquids and Glass-Forming Systems: What Can We Learn by Comparing Neutron Scattering and Dielectric Spectroscopy Results?

Arbe

Colmenero

2018

Advances in Dielectrics

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Short and Intermediate Range Order in Poly(alkylene oxide)s. A Neutron Diffraction and Molecular Dynamics Simulation Study

Cited by 33 publications

References 47 publications

Nanophase Separation and Exotic Dynamic Behavior in Comb-Like Polymers

Nanophase Separation and Exotic Dynamic Behavior in Comb-Like Polymers

Recent progress on polymer dynamics by neutron scattering: From simple polymers to complex materials

Relaxation Processes in Liquids and Glass-Forming Systems: What Can We Learn by Comparing Neutron Scattering and Dielectric Spectroscopy Results?

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