Topological Effects in Isolated Poly[<i>n</i>]catenanes: Molecular Dynamics Simulations and Rouse Mode Analysis

Rauscher, Phillip M.; Rowan, Stuart J.; Pablo, Juan

doi:10.1021/acsmacrolett.8b00393

Cited by 72 publications

(113 citation statements)

References 27 publications

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“…Such responsive building blocks that can self-organize into higher-order structures may form soft patchy particles, which have directional interactions and varying softness. Furthermore, topological effects that arise in systems with complex architecture can alone lead to a range of interesting phenomena in and out of thermodynamic equilibrium for both low [9][10][11][12][13][14][15] and high system densities [16][17][18][19][20][21]. Functionalized biomolecules such as DNA-grafted colloidal particles represent a typical example where patchiness reflects the competition between inter-and intra-particle associations [22][23][24][25].…”

Section: Introductionmentioning

confidence: 99%

The influence of arm composition on the self-assembly of low-functionality telechelic star polymers in dilute solutions

et al. 2020

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We combine synthesis, physical experiments, and computer simulations to investigate self-assembly patterns of low-functionality telechelic star polymers (TSPs) in dilute solutions. In particular, in this work, we focus on the effect of the arm composition and length on the static and dynamic properties of TSPs, whose terminal blocks are subject to worsening solvent quality upon reducing the temperature. We find two populations, single stars and clusters, that emerge upon worsening the solvent quality of the outer block. For both types of populations, their spatial extent decreases with temperature, with the specific details (such as temperature at which the minimal size is reached) depending on the coupling between inter- and intra-molecular associations as well as their strength. The experimental results are in very good qualitative agreement with coarse-grained simulations, which offer insights into the mechanism of thermoresponsive behavior of this class of materials.

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Section: Introductionmentioning

confidence: 99%

The influence of arm composition on the self-assembly of low-functionality telechelic star polymers in dilute solutions

et al. 2020

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“…Therefore, we set our focus on the role of composition playing on the relaxation dynamics in the blend. The averaged autocorrelation function of the pth Rouse mode was fitted to a stretched exponential function: [22][23][24][25] ( )…”

Section: The Relaxation Spectra Of the Components In Polymer Blends Dmentioning

confidence: 99%

“…A value of β p < 1 indicates an anisotropic relaxation of the pth mode, and the dynamical relaxation asymmetry has an increasing dependence on β p , while the relaxation of that mode is isotropic along all possible directions if β p = 1. A computation of the effective relaxation time of pth mode, [22][23][24][25]…”

Section: The Relaxation Spectra Of the Components In Polymer Blends Dmentioning

confidence: 99%

“…Therefore, we set our focus on the role of composition playing on the relaxation dynamics in the blend. The averaged autocorrelation function of the p th Rouse mode was fitted to a stretched exponential function: [ 22–25 ]

\begin{matrix} X_{normalp} (t) \cdot X_{normalp} (0) = X_{normalp}^{2} \exp ([], - {(\frac{t}{τ_{normalp}})}^{β_{normalp}}) \end{matrix}

to obtain the corresponding relaxation times τ p and stretching exponents β p . A value of β p < 1 indicates an anisotropic relaxation of the p th mode, and the dynamical relaxation asymmetry has an increasing dependence on β p , while the relaxation of that mode is isotropic along all possible directions if β p = 1.…”

Section: Figurementioning

confidence: 99%

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Rouse Mode Analysis of Relaxation in Polymer Blends

Cao

Merlitz

et al. 2020

Macro Theory & Simulations

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The relaxation spectra of the components in polymer blends determine the dynamic mechanical properties of the corresponding composite materials, which, in thermo‐rheological studies, show a delicate dependence on their chemical and physical properties as well as its bulk composition. A molecular dynamics simulation based Rouse mode analysis is performed to detect the relaxation spectra of the component chains on all length scales ranging from one monomer to the whole chain size, indicating that the bulk composition dominates the relaxation dynamics of the components in miscible polymer blends. The relaxation of component chains accelerates on all length scales as increasing the free volume available to monomers to move, with the dependence of mobility shift on composition being quantified by a Williams–Landel–Ferry like function governing the time‐composition superposition. Role of the chain connectivity induced self‐concentration effect on chain relaxation in polymer blends is discussed and proved to be limited, which leads to a visible but subtle length‐scale dependent rheological complexity as the composition is varied.

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“…This macromonomer formed the team's first mechanically robust solid MSP upon the addition of Zn ions, yielding interesting elastic films . This platform eventually became the launch pad for a significant part of the groups work over the next two decades including the work described in the MSP section below as well as the more recent work on the synthesis of poly[n]catenanes …”

Section: What Are Stimuli‐responsive Polymers?mentioning

confidence: 99%

Combining Chemistry, Materials Science, Inspiration from Nature, and Serendipity to Develop Stimuli‐Responsive Polymeric Materials

Rowan

Weder

2019

Israel Journal of Chemistry

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Neither of us can remember people talking about stimuli‐responsive polymers when we were students. Even though this was still in the last century, it was almost 70 years after Staudinger's seminal paper “Über Polymerisation”![1] By the time we entered graduate school in the early 1990 s, the first papers on polymer light emitting diodes appeared, while research on electrically conducting, nonlinear optical, and other “functional” polymers was already in full swing. Looking back, there were some stimuli‐responsive materials that were around at the time,[2–6] but it took the better part of the last 30 years until the field had developed into what we think is one of the most vibrant areas of polymer science.[8–12] Before the potential usefulness of this class of materials was recognized, researchers were focused on developing polymeric materials that would not respond to external influences, and in fact maintain (in particular) their mechanical properties in a wide range of environments. This has led to the development of many environmentally robust polymers, which have come to impact basically every aspect of our daily life. Ironically, this long‐sought stability now comes back to haunt us in the form of plastic pollution, but this is another story. The concept of materials that adapt their properties in response to changing environmental conditions might appear like a complete reversal with respect to the original goals of creating stable materials. However, eventually a) it was recognized that materials that respond to a specific stimulus in a predictable and useful manner would significantly broaden the potential usefulness of polymers, and b) the field of polymer science had developed to the point where the rational design, preparation, and characterization of such materials became possible. The expression ‘stimuli‐responsive polymer’ had been first used in the 1980’s, however its use really only gained popularity a few decades later. In the early days, terms such as environmentally‐sensitive or environmentally‐responsive polymers, stimuli‐reversible or stimuli‐sensitive polymers, or polymers with phase transitions have also been used.

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Topological Effects in Isolated Poly[n]catenanes: Molecular Dynamics Simulations and Rouse Mode Analysis

Cited by 72 publications

References 27 publications

The influence of arm composition on the self-assembly of low-functionality telechelic star polymers in dilute solutions

The influence of arm composition on the self-assembly of low-functionality telechelic star polymers in dilute solutions

Rouse Mode Analysis of Relaxation in Polymer Blends

Combining Chemistry, Materials Science, Inspiration from Nature, and Serendipity to Develop Stimuli‐Responsive Polymeric Materials

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