Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Diffusion of Thin Nanorods in Polymer Melts.

ABSTRACT: The diffusion of monomerically thin nanorods in polymer melts is studied by molecular dynamics simulations. We focus on the systems where chains are long enough to screen the hydrodynamic interactions such that the diffusion coefficient D _∥ for the direction parallel to the rod decreases linearly with increasing rod length l. In unentangled polymers, the diffusion coefficient for the direction normal to the rod exhibits a crossover from D _⊥ ~ l ^-2 to D _⊥ ~ l ^-1 with increasing l, corresponding to a progressive coupling of nanorod motion to the polymers. Accordingly, the rotational diffusion coefficient D _R ≈ D _⊥ l ^-2 ~ l ^-4 and then D _R ~ l ^-3 as l increases. In entangled polymers, D _⊥ and D _R are suppressed for l larger than the entanglement mesh size a. D _⊥ ~ l ^-3 and D _R ~ l ^-5 for l sufficiently above a in agreement with de Gennes' rod reptation model.

SUBMITTER: Wang J

PROVIDER: S-EPMC9347642 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Diffusion of Thin Nanorods in Polymer Melts.

Wang Jiuling J O'Connor Thomas C TC Grest Gary S GS Zheng Yitong Y Rubinstein Michael M Ge Ting T

Macromolecules 20210722 15

The diffusion of monomerically thin nanorods in polymer melts is studied by molecular dynamics simulations. We focus on the systems where chains are long enough to screen the hydrodynamic interactions such that the diffusion coefficient D ∥ for the direction parallel to the rod decreases linearly with increasing rod length l. In unentangled polymers, the diffusion coefficient for the direction normal to the rod exhibits a crossover from D ⊥ ~ l < ...[more]

PMID: 35935463

Similar Datasets

Diffusion of Gold Nanorods Functionalized with Thermoresponsive Polymer Brushes.

Project description:Understanding the diffusion of gold nanorods (AuNRs) and their composites in dispersion is important at fundamental level and in fields as diverse as material science, nanobiotechnology to drug delivery. The translational and rotational diffusion of AuNRs decorated with thermoresponsive poly( N-isopropylacrylamide) brushes having hydrophilic and hydrophobic end groups was investigated in the dilute regime by dynamic light scattering. The same series of functionalized AuNRs were studied in the isotropic concentrated dispersions by high-resolution NMR diffusometry. The dependence of translational and rotational diffusivity upon molecular weight and polymer end group were measured as a function of temperature in the region of the brush phase transition. The effective hydrodynamic radius of AuNR composites proved to be the most sensitive quantity to the temperature-induced phase transition of brushes, allowing the evaluation of the brush thickness in the swollen and collapsed states.

| S-EPMC7434011 | biostudies-literature

Nanorheology of Entangled Polymer Melts.

Project description:We use molecular simulations to probe the local viscoelasticity of an entangled polymer melt by tracking the motion of embedded nonsticky nanoparticles (NPs). As in conventional microrheology, the generalized Stokes-Einstein relation is employed to extract an effective stress relaxation function G_{GSE}(t) from the mean square displacement of NPs. G_{GSE}(t) for different NP diameters d are compared with the stress relaxation function G(t) of a pure polymer melt. The deviation of G_{GSE}(t) from G(t) reflects the incomplete coupling between NPs and the dynamic modes of the melt. For linear polymers, a plateau in G_{GSE}(t) emerges as d exceeds the entanglement mesh size a and approaches the entanglement plateau in G(t) for a pure melt with increasing d. For ring polymers, as d increases towards the spanning size R of ring polymers, G_{GSE}(t) approaches G(t) of the ring melt with no entanglement plateau.

| S-EPMC5896298 | biostudies-literature

Viscosity of ring polymer melts.

Project description:We have measured the linear rheology of critically purified ring polyisoprenes, polystyrenes and polyethyleneoxides of different molar masses. The ratio of the zero-shear viscosities of linear polymer melts η0,linear to their ring counterparts η0,ring at isofrictional conditions is discussed as function of the number of entanglements Z. In the unentangled regime η0,linear/η0,ring is virtually constant, consistent with the earlier data, atomistic simulations, and the theoretical expectation η0,linear/η0,ring=2. In the entanglement regime, the Z-dependence of rings viscosity is much weaker than that of linear polymers, in qualitative agreement with predictions from scaling theory and simulations. The power-law extracted from the available experimental data in the rather limited range 1<Z<20, η0,linear/η0,ring ~ Z1.2±0.3, is weaker than the scaling prediction (η0,linear/η0,ring ~ Z1.6±0.3 ) and the simulations (η0,linear/η0,ring ~ Z2.0±0.3 ). Nevertheless, the present collection of state-of-the- art experimental data unambiguously demonstrates that rings exhibit a universal trend clearly departing from that of their linear counterparts, and hence it represents a major step toward resolving a 30-year old problem.

| S-EPMC4517619 | biostudies-literature

Structure of Polymer-Grafted Nanoparticle Melts.

Project description:The structure of neat melts of polymer-grafted nanoparticles (GNPs) is studied via coarse-grained molecular dynamics simulations. We systematically vary the degree of polymerization and grafting density at fixed nanoparticle (NP) radius and study in detail the shape and size of the GNP coronas. For sufficiently high grafting density, chain sections close to the NP core are extended and form a dry layer. Further away from the NP, there is an interpenetration layer, where the polymer coronas of neighboring GNPs overlap and the chain sections have almost unperturbed conformations. To better understand this partitioning, we develop a two-layer model, representing the grafted polymer around an NP by spherical dry and interpenetration layers. This model quantitatively predicts that the thicknesses of the two layers depend on one universal parameter, x, the degree of overcrowding of grafted chains relative to chains in the melt. Both simulations and theory show that the chain extension free energy is nonmonotonic with increasing chain length at a fixed grafting density, with a well-defined maximum. This maximum is indicative of the crossover from the dry layer-dominated to interpenetration layer-dominated regime, and it could have profound consequences on our understanding of a variety of anomalous transport properties of these GNPs. Our theoretical approach therefore provides a facile means for understanding and designing solvent-free GNP-based materials.

| S-EPMC8056455 | biostudies-literature

Structure and Diffusion of Ionic PDMS Melts.

Project description:Ionic polymers exhibit mechanical properties that can be widely tuned upon selectively charging them. However, the correlated structural and dynamical properties underlying the microscopic mechanism remain largely unexplored. Here, we investigate, for the first time, the structure and diffusion of randomly and end-functionalized ionic poly(dimethylsiloxane) (PDMS) melts with negatively charged bromide counterions, by means of atomistic molecular dynamics using a united atom model. In particular, we find that the density of the ionic PDMS melts exceeds the one of their neutral counterpart and increases as the charge density increases. The counterions are condensed to the cationic part of end-functionalized cationic PDMS chains, especially for the higher molecular weights, leading to a slow diffusion inside the melt; the counterions are also correlated more strongly to each other for the end-functionalized PDMS. Temperature has a weak effect on the counterion structure and leads to an Arrhenius type of behavior for the counterion diffusion coefficient. In addition, the charge density of PDMS chains enhances the diffusion of counterions especially at higher temperatures, but hinders PDMS chain dynamics. Neutral PDMS chains are shown to exhibit faster dynamics (diffusion) than ionic PDMS chains. These findings contribute to the theoretical description of the correlations between structure and dynamical properties of ion-containing polymers.

| S-EPMC9370667 | biostudies-literature

Topological Analysis and Recovery of Entanglements in Polymer Melts.

Project description:The viscous flow of polymer chains in dense melts is dominated by topological constraints whenever the single-chain contour length, N, becomes larger than the characteristic scale Ne, defining comprehensively the macroscopic rheological properties of the highly entangled polymer systems. Even though they are naturally connected to the presence of hard constraints like knots and links within the polymer chains, the difficulty of integrating the rigorous language of mathematical topology with the physics of polymer melts has limited somehow a genuine topological approach to the problem of classifying these constraints and to how they are related to the rheological entanglements. In this work, we tackle this problem by studying the occurrence of knots and links in lattice melts of randomly knotted and randomly concatenated ring polymers with various bending stiffness values. Specifically, by introducing an algorithm that shrinks the chains to their minimal shapes that do not violate topological constraints and by analyzing those in terms of suitable topological invariants, we provide a detailed characterization of the topological properties at the intrachain level (knots) and of links between pairs and triplets of distinct chains. Then, by employing the Z1 algorithm on the minimal conformations to extract the entanglement length Ne, we show that the ratio N/Ne, the number of entanglements per chain, can be remarkably well reconstructed in terms of only two-chain links.

| S-EPMC10173697 | biostudies-literature

Adsorption-induced slip inhibition for polymer melts on ideal substrates.

Project description:Hydrodynamic slip, the motion of a liquid along a solid surface, represents a fundamental phenomenon in fluid dynamics that governs liquid transport at small scales. For polymeric liquids, de Gennes predicted that the Navier boundary condition together with polymer reptation implies extraordinarily large interfacial slip for entangled polymer melts on ideal surfaces; this Navier-de Gennes model was confirmed using dewetting experiments on ultra-smooth, low-energy substrates. Here, we use capillary leveling-surface tension driven flow of films with initially non-uniform thickness-of polymeric films on these same substrates. Measurement of the slip length from a robust one parameter fit to a lubrication model is achieved. We show that at the low shear rates involved in leveling experiments as compared to dewetting ones, the employed substrates can no longer be considered ideal. The data is instead consistent with a model that includes physical adsorption of polymer chains at the solid/liquid interface.

| S-EPMC5862909 | biostudies-literature

Glassy dynamics of nanoparticles in semiflexible ring polymer nanocomposite melts.

Project description:By employing molecular dynamics simulations, we explore the dynamics of NPs in semiflexible ring polymer nanocomposite melts. A novel glass transition is observed for NPs in semiflexible ring polymer melts as the bending energy (Kb) of ring polymers increases. For NPs in flexible ring polymer melts (Kb = 0), NPs move in the classic diffusive behavior. However, for NPs in semiflexible ring polymer melts with large bending energy, NPs diffuse very slowly and exhibit the glassy state in which the NPs are all irreversibly caged be the neighbouring semiflexible ring polymers. This glass transition occurs well above the classical glass transition temperature at which microscopic mobility is lost, and the topological interactions of semiflexible ring polymers play an important role in this non-classical glass transition. This investigation can help us understand the nature of the glass transition in polymer systems.

| S-EPMC5349566 | biostudies-literature

Microstructural Dynamics of Polymer Melts during Stretching: Radial Size Distribution.

Project description:The transient elongational viscosity ηe(t) of the polymer melt is known to exhibit strain hardening, which depends on the strain rate ε˙. This phenomenon was elucidated by the difference of chain stretching in the entanglement network between extension and shear. However, to date, the microscopic evolution of polymer melt has not been fully statistically analyzed. In this work, the radial size distributions P(Rg,t) of linear polymers are explored by dissipative particle dynamics during the stretching processes. In uniaxial extensional flow, it is observed that the mean radius of gyration R¯g(t) and standard deviation σ(t) remain unchanged until the onset of strain hardening, corresponding to linear viscoelasticity. Both R¯g and σ rise rapidly in the non-linear regime, and bimodal size distribution can emerge. Moreover, the onset of strain hardening is found to be insensitive to the Hencky strain (ε˙Ht) and chain length (N).

| S-EPMC10181331 | biostudies-literature

Stable Freestanding Thin Films of Copolymer Melts Far from the Glass Transition.

Project description:Thin polymer films have attracted attention because of both their broad range of applications and of the fundamental questions they raise regarding the dynamic response of confined polymers. These films are unstable if the temperature is above their glass transition temperature Tg. Here, we describe freestanding thin films of centimetric dimensions made of a comb copolymer melt far from its glass transition that are stable for more than a day. These long lifetimes allowed us to characterize the drainage dynamics and the thickness profile of the films. Stratified regions appear as the film drains. We have evidence that the stability, thinning dynamics, and thickness profile of the films result from structural forces in the melt. Understanding the key mechanisms behind our observations may lead to new developments in polymeric thin films, foams, and emulsions without the use of stabilizing agents.

| S-EPMC4614272 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data