scholarly journals Investigation of Ring and Star Polymers in Confined Geometries: Theory and Simulations

Entropy ◽  
2021 ◽  
Vol 23 (2) ◽  
pp. 242
Author(s):  
Joanna Halun ◽  
Pawel Karbowniczek ◽  
Piotr Kuterba ◽  
Zoriana Danel
Keyword(s):  
Star Polymers ◽  
Polymer Chains ◽  
The Other ◽  
Nano Particles ◽  
Dilute Solution ◽  
Confined Geometries ◽  
Density Profiles ◽  
Ideal Ring ◽  
Ring Polymer ◽  
Monomer Density

The calculations of the dimensionless layer monomer density profiles for a dilute solution of phantom ideal ring polymer chains and star polymers with f=4 arms in a Θ-solvent confined in a slit geometry of two parallel walls with repulsive surfaces and for the mixed case of one repulsive and the other inert surface were performed. Furthermore, taking into account the Derjaguin approximation, the dimensionless layer monomer density profiles for phantom ideal ring polymer chains and star polymers immersed in a solution of big colloidal particles with different adsorbing or repelling properties with respect to polymers were calculated. The density-force relation for the above-mentioned cases was analyzed, and the universal amplitude ratio B was obtained. Taking into account the small sphere expansion allowed obtaining the monomer density profiles for a dilute solution of phantom ideal ring polymers immersed in a solution of small spherical particles, or nano-particles of finite size, which are much smaller than the polymer size and the other characteristic mesoscopic length of the system. We performed molecular dynamics simulations of a dilute solution of linear, ring, and star-shaped polymers with N=300, 300 (360), and 1201 (4 × 300 + 1-star polymer with four arms) beads accordingly. The obtained analytical and numerical results for phantom ring and star polymers are compared with the results for linear polymer chains in confined geometries.

Entropic Sampling of Free and Ring Polymer Chains

2005 ◽  
Vol 14 (8) ◽  
pp. 491-504 ◽  
Author(s):  
Nikolai A. Volkov ◽  
Anton A. Yurchenko ◽  
Alexander P. Lyubartsev ◽  
Pavel N. Vorontsov-Velyaminov
Keyword(s):  
Polymer Chains ◽  
Ring Polymer ◽  
Entropic Sampling

scholarly journals Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Gold Nanoparticles

Polymers ◽  
2021 ◽  
Vol 13 (4) ◽  
pp. 541 ◽  
Author(s):  
Albert J. Power ◽  
Ioannis N. Remediakis ◽  
Vagelis Harmandaris
Keyword(s):  
Polymer Nanocomposites ◽  
Polymer Matrix ◽  
Md Simulations ◽  
Polymer Chains ◽  
Core Shell ◽  
Wulff Construction ◽  
Density Profiles ◽  
Au Nps ◽  
Polymeric Chains ◽  
Terminal Dynamics

Metal nanoparticles are used to modify/enhance the properties of a polymer matrix for a broad range of applications in bio-nanotechnology. Here, we study the properties of polymer/gold nanoparticle (NP) nanocomposites through atomistic molecular dynamics, MD, simulations. We probe the structural, conformational and dynamical properties of polymer chains at the vicinity of a gold (Au) NP and a functionalized (core/shell) Au NP, and compare them against the behavior of bulk polyethylene (PE). The bare Au NPs were constructed via a systematic methodology starting from ab-initio calculations and an atomistic Wulff construction algorithm resulting in the crystal shape with the minimum surface energy. For the functionalized NPs the interactions between gold atoms and chemically adsorbed functional groups change their shape. As a model polymer matrix we consider polyethylene of different molecular lengths, from the oligomer to unentangled Rouse like systems. The PE/Au interaction is parametrized via DFT calculations. By computing the different properties the concept of the interface, and the interphase as well, in polymer nanocomposites with metal NPs are critically examined. Results concerning polymer density profiles, bond order parameter, segmental and terminal dynamics show clearly that the size of the interface/interphase, depends on the actual property under study. In addition, the anchored polymeric chains change the behavior/properties, and especially the chain density profile and the dynamics, of the polymer chain at the vicinity of the Au NP.

scholarly journals Copper Containing Glass-Based Bone Adhesives for Orthopaedic Applications: Glass Characterization and Advanced Mechanical Evaluation

2020 ◽  
Author(s):  
Sahar. Mokhtari ◽  
Anthony.W. Wren
Keyword(s):  
Mechanical Properties ◽  
Photoelectron Spectroscopy ◽  
Structural Changes ◽  
Viscoelastic Behavior ◽  
Polymer Chains ◽  
Nano Particles ◽  
X Ray Diffraction ◽  
X Ray ◽  
Compression Data

AbstractThis study addresses issues with currently used bone adhesives, by producing novel glass based skeletal adhesives through modification of the base glass composition to include copper (Cu) and by characterizing each glass with respect to structural changes. Bioactive glasses have found applications in fields such as orthopedics and dentistry, where they have been utilized for the restoration of bone and teeth. The present work outlines the formation of flexible organic-inorganic polyacrylic acid (PAA) – glass hybrids, commercial forms are known as glass ionomer cements (GICs). Initial stages of this research will involve characterization of the Cu-glasses, significant to evaluate the properties of the resulting adhesives. Scanning electron microscopy (SEM) of annealed Cu glasses indicates the presence of partial crystallization in the glass. The structural analysis of the glass using Raman suggests the formation of CuO nanocrystals on the surface. X-ray diffraction (XRD) pattern and X-ray photoelectron spectroscopy (XPS) further confirmed the formation of crystalline CuO phases on the surface of the annealed Cu-glass. The setting reaction was studied using Fourier transform infrared spectroscopy (ATR-FTIR). The mechanical properties of the Cu containing adhesives exhibited gel viscoelastic behavior and enhanced mechanical properties when compared to the control composition. Compression data indicated the Cu glass adhesives were efficient at energy dissipation due to the reversible interactions between CuO nano particles and PAA polymer chains.

Implications of occupancy of 2s1/2 state in sd-shell within RMF+BCS approach

2017 ◽  
Vol 26 (11) ◽  
pp. 1750072 ◽  
Author(s):  
G. Saxena ◽  
M. Kumawat ◽  
M. Kaushik ◽  
U. K. Singh ◽  
S. K. Jain ◽  
...  
Keyword(s):  
Mean Field ◽  
The Other ◽  
Magic Numbers ◽  
Neutron Density ◽  
Shell Closure ◽  
Weakly Bound ◽  
Density Profiles ◽  
Relativistic Mean Field ◽  
Structure Formula ◽  
Bubble Structure

We employ the relativistic mean-field plus BCS (RMF+BCS) approach to study the behavior of [Formula: see text]-shell by investigating in detail the single particle energies, and proton and neutron density profiles along with the deformations and radii of even–even nuclei. Emergence of new shell closure, weakly bound structure and most recent phenomenon of bubble structure are reported in the [Formula: see text]-shell. [Formula: see text]C, [Formula: see text]O and [Formula: see text]S are found to have a weakly bound structure due to particle occupancy in 2[Formula: see text] state. On the other hand [Formula: see text]O, [Formula: see text]Ca and [Formula: see text]Si are found with depleted central density due to the unoccupied 2[Formula: see text] state and hence they are the potential candidates of bubble structure. [Formula: see text]C and [Formula: see text]O emerge as doubly magic with [Formula: see text] in accord with the recent experiments and [Formula: see text]S emerges as a new proton magic nucleus with [Formula: see text]. [Formula: see text] and [Formula: see text] are predicted as magic numbers in doubly magic [Formula: see text]O, [Formula: see text]Ca and [Formula: see text]Si, respectively. These results are found in agreement with the recent experiments and have consistent with the other parameters of RMF and other theories.

Sign in / Sign up

Export Citation Format

Share Document