Search results for "dynamics."

Cellulose/Water:  Liquid/Gas and Liquid/Liquid Phase Equilibria and Their Consistent Modeling

2007

Liquid/liquid and liquid/gas equilibria were measured for the water/cellulose system at 80 °C using three different polymer samples. For these experiments we prepared cellulose films of approximately 20−25 μm in thickness and determined their equilibrium swelling in water. Thereafter the polymer concentration in the mixed phase was increased by means of a stepwise removal of the volatile component, and the equilibrium vapor pressures were measured using an automated combination of head space sampling and gas chromatography. Contrary to the usual behavior of polymers, the swelling of cellulose increases as its molar mass becomes larger. The Flory−Huggins interaction parameters calculated fro…

Entanglement Transition in Hyperbranched Polyether-Polyols

2010

Are hyperbranched polymers capable of forming entanglements? This is the central issue of this contribution. Hyperbranched polyglycerol (hbPG) samples with different molecular weights (600-106 000 g · mol(-1) ), narrow polydispersities (1.2-1.8) and high degrees of branching (≈0.6) were prepared by anionic ring-opening polymerization. The viscoelastic properties of these polymers with respect to molecular architecture and molar mass were investigated. At low molecular weights "classical" scaling behavior between zero shear viscosity and molecular weight can be observed, whereas between 3 000 and 10 000 g · mol(-1) a plateau-like area is found. The results indicate entanglement dynamics when…

Viscometry of polyelectrolyte solutions: Star-like versus linear poly[[2-(methacryloyloxy)ethyl] trimethylammonium iodide] and specific salt effects

2017

Abstract The intrinsic viscosities, [η], of the 3-arm star polyelectrolyte in pure water are for a given molar mass considerably lower than for the linear product because of the higher monomer concentration and charge density in isolated coils. These effects are much more pronounced than in the case of uncharged macromolecules. Extra salt (NaCl, NaI, CaCl2) reduces the solution viscosities of the 3-arm star polymer less than of the linear product. The transition of [η] from the value in pure water to the minimum saturation value at high salt concentrations follows a Boltzmann sigmoid. In saline solvents the changes of the viscosities with rising polymer concentration depend strongly on the …

Polymer-polymer interaction, in the presence of a solvent as measured by viscometry

2001

Dilute solution viscometry experiments have been carried out in five ternary polymer systems solvent(1)/polymer(2)/polymer(3). Values of the specific viscosity of polymer (3) in a ‘binary solvent’ formed by polymer(2) + solvent(1) have been used to determine the compatibility of the polymer blends. Krigbaum and Wall formalism has been used to predict compatibility which relies on an interaction parameter that depends on the concentration, weight fraction and molar mass of each polymer. To reduce the dependences and to clarify the criterion of compatibility, a parameter independent of polymer (3) composition and molar mass has been deduced. This parameter shows the same behaviour with polyme…

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 …

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 …