Search results for "Dynamic"

Conformational studies of the Emp-AKH peptide using Molecular and Langevin Dynamics methods

1998

The secondary structure of the member of the AKH/RPCH family has been studied by Molecular Dynamics and Langevin Dynamics methods. Molecular dynamics simulation were performed in vacuum, model aqueous solution and simulated membrane. Langevin dynamics simulation was performed using the friction factor γ equal to 2 ps-1. Molecular dynamics as well as Langevin Dynamics simulation were conducted at 300 K. All minimum energy conformers have similar backbone structure characterised by the turn consisted out of 3 amino acids, Thr, Pro and Asn7. Structures obtained from Molecular Dynamics simulation are characterised by the lack of hydrogen bonds whereas the structure obtained form Langevin Dynami…

Design and Optimization of Chromophores for Liquid Crystal and Photorefractive Applications

1999

ABSTRACTOrganic chromophores have been exploited for a wide range of discrete optical and electronic functions as well as a growing number of combined opto-electronic functions. We are pursuing development of organic and polymer materials for a range of applications that require properties including liquid crystallinity, second order optical nonlinearity, photorefractivity and, more recently, special nonlinear optical behavior involving molecular chirality.

Polymer Brushes on Flat and Curved Substrates: What Can be Learned from Molecular Dynamics Simulations

2017

Computer Simulation of Polymers: Physics and Methods from Specific to Universal

2004

We will discuss in this contribution several aspects of the physics of polymers on different length and time scales and the simulation methods suited for their study. A Molecular Dynamics (MD) simulation of a chemically realistic model is needed to get quantitative insight into local relaxation processes. This study will also reveal the importance of four-particle correlations in polymer dynamics resulting from the presence of dihedral potentials along the chain. Universal largescale chain relaxation can be studied by realistic models as well, but in far better statistical accuracy by Monte Carlo (MC) simulations of a coarse-grained lattice model. Finally we will present considerations for …

Prediction of the morphology of polymer-clay nanocomposites

2015

Abstract Polymer nanocomposites have continually attracted increasing interest over the last decade, due to significant improvements they can offer compared to neat polymer matrices. However, the final morphology of a nanocomposite, determined by several variables, can significantly influence the macroscopic properties of the final product. Therefore, it is important to study the interactions between processing, morphology, structure and rheological properties, and the suitability of existing models in order to predict the system's behaviour with change of the main processing variables. In this work, the applicability of a predictive theory based on the Wu model was formulated and proposed …

Synthesis, Morphology and Rheological Behavior of Fluoropolymer-Polyacrylate Nanocomposites

2007

Nanocomposite materials composed of a PTFE copolymer core and an acrylic copolymer shell have been prepared by seeded emulsion polymerization. The effect of seed particle number and shell polymer composition on secondary particle nucleation and film formation ability of the dispersions has been studied. While TEM reveals a core-shell structure present in the particles, AFM investigation of the film shows a nearly uniform dispersion of the fluorinated seed particles in a matrix formed by the shell polymer. Rheological measurements show composite behavior of the core-shell latex films, especially at elevated temperatures, and an increase in viscosity and storage modulus when compared with the…

Highly Defined, Colloid‐Like Ionic Clusters in Solution

2012

Many societal challenges at the beginning of the 21st century lead to an apparent and growing need for functional materials and novel ways of materials synthesis and assembly. Rising to the challenge, the utilization of small, self-assembling building blocks for the bottom-up construction of new types of polymers and nanostructures has enjoyed increasing popularity among materials researchers in the recent past. Supramolecular materials like foldamers, surface films, nanoparticles, etc. are created by exploiting noncovalent forces [1] leading to an ordered arrangement of nanoscale building blocks. [2] In the search for new polymers based on noncovalent molecular forces, we are motivated by …

Porphyrin-Polymer Networks, Worms, and Nanorods: pH-triggerable Hierarchical Self-assembly

2011

In this study, we present a novel, multifaceted pH-triggerable system of self-organized hierarchical nanostructures. The system consists of meso-tetrakis(4-sulfonatophenyl)porphyrin (TPPS) and poly(2-vinylpyridine) cylindrical brushes (PVP brushes) and can yield polymer-porphyrin networks, porphyrin loaded polymer brushes and pure porphyrin nanorods. In addition, the polymer influences the pK(a) and the mutual TPPS stacking geometry. Structures were characterized by AFM, dynamic light scattering using an IR laser, UV-Vis spectroscopy and small-angle neutron scattering (SANS). Supramolecular composite porphyrin structures that can be switched through external triggers have potential in photo…

Functionalized halloysite multivalent glycocluster as a new drug delivery system.

2020

A new design for halloysite nanotube materials was obtained by grafting chemically modified cyclodextrin units onto the nanotube surface. In particular, grafted cyclodextrins were decorated with thiosaccharide pendants, in order to mimic the well-known binding of sugars to proteins and the glyco-cluster effect occurring during cellular recognition events. The obtained materials were characterized by using a combination of varied techniques (FT-IR spectroscopy, thermogravimetric analysis, scanning electron microscopy, dynamic light scattering, turbidimetry), and their potential drug-delivery abilities were tested by studying their interactions with the common naturally occurring anticancer a…

Non linear viscoelasticity of polymeric liquids interpreted by means of a stress dependence of free volume

1977

Several existing data of non-linear viscoelasticity of amorphous polymers aboveT g are here interpreted by assuming that the free volume changes during the motion. Equations of a stress-temperature equivalence are suggested which favorably compare with the data. It is also shown that the volume variations are sufficiently small to have escaped observation.