Search results for "PLASTICS"
showing 10 items of 2724 documents
Coordination Geometry Preference Regulates the Structure and Dynamics of Metallo-Supramolecular Polymer Networks
2021
Metal–ligand interactions are extensively used for the development of biomimetic polymers. Macroscopic properties of such systems are closely tied to the microscopic structure and dynamics of not o...
Polymer-Polymer Interaction: Consistent Modeling in Terms of Chain Connectivity and Conformational Response
2006
An approach developed for the modeling of polymer solutions is extended to polymer blends. It accounts explicitly for the fact that the segments of a given macromolecule cannot spread out over the entire volume of the system (chain connectivity) and that the space a polymer molecule occupies may change after contact formation between the components of a mixture (conformational response ζ). The validity of the equation obtained for the Flory-Huggins interaction parameter between polymers is tested by means of critical data published for the system PVME/PS. The measured phase diagrams can be modeled equally well by two limiting assumptions concerning the temperature dependence of the conforma…
On the thermodynamic treatment of poly(vinylidene fluoride)/polystyrene blend under liquid—liquid phase separation conditions
1995
Abstract This paper deals with experimental and theoretical investigations on the compatibility of binary of polymer blends in solution. The experimental phase boundary of a crystalline polymer such as poly(vinylidene fluoride) with polystyrene (an amorphous polymer) in dimethylformamide as solvent has been determined by size-exclusion chromatography at 25°C. The composition of the coexisting phases has been used to calculate interaction parameters by means of the Flory—Huggins-type function for the free energy of mixing, including composition dependence of the polymer-polymer interaction parameter and a first correction term denoted as ternary interaction parameter. The calculation of thes…
Simulation of Copolymer Bottle-Brushes
2007
The structure of bottle-brush polymers with a rigid backbone and flexible side chains is studied in three dimensions, varying the grafting density, the side chain length, and the solvent quality. Some preliminary results of theoretical scaling considerations for one-component bottle-brush polymers in a good solvent are compared with Monte Carlo simulations of a simple lattice model. For the simulations a variant of the pruned-enriched Rosenbluth method (PERM) allowing for simultaneous growth of all side chains in the Monte Carlo sampling is employed. For a symmetrical binary (A,B) bottle-brush polymer, where two types (A,B) of flexible side chains are grafted with one chain end to the backb…
Competition between liquid-crystalline ordering and glassy freezing in melts of semiflexible polymers: A monte carlo simulation
1999
We present results of a Monte Carlo simulation of dense melts of semiflexible polymers using the bond-fluctuation model. The chosen Hamiltonian increases the chain stiffness upon cooling which in turn leads to glass-transition like freezing of the polymer mobility. Employing an efficient simulation algorithm, which is able to equilibrate the simulated systems to lower temperature than the Rouse-type algorithm showing the glassy freezing, we are able to observe an isotropic-nematic phase transition. This transition lies above the glass transition temperature one would extrapolate from the observed freezing behavior.
Conformational Properties of Polymer Mushrooms Under Spherical and Cylindrical Confinement
2010
A coarse grained model of a flexible macromolecule end-grafted on the inside of a sphere or a cylinder under good solvent conditions is studied by Monte Carlo simulations. For cylindrical confinement, two regimes are found: when the cylinder radius R exceeds the gyration radius R 90 of the polymer mushroom grafted to a planar surface, a simple scaling description holds. In the opposite case, a non-monotonic crossover to a cigar-like quasi-one-dimensional structure occurs, and the distribution P e (x) of the free chain end in the x-direction along the cylinder axis becomes bimodal. Spherical confinement, on the other hand, causes a crossover from dilute to semidilute behavior of the structur…
Static and Dynamic Properties of Adsorbed Chains at Surfaces: Monte Carlo Simulation of a Bead-Spring Model
1996
The adsorption of flexible polymers from dilute solution in good solvents at attractive walls is studied by Monte Carlo simulation of a coarse-grained off-lattice model, varying chain length N and ...
Brownian dynamics simulation of grafted polymer brushes
1995
We present results of computer simulations by the method of Brownian dynamics of polymeric brushes attached to impenetrable planes. For testing both model and method we have used one polymer brush attached to a repulsive plane and compare some results with Monte Carlo results of Lai and Binder on the bond fluctuation model. We have also studied two polymeric brushes attached to two parallel planes at different distances between planes, and investigate the interplay between the interpenetration of the brushes and the configurational properties of the grafted chains.
On the Reasons for an Anomalous Demixing Behavior of Polymer Solutions
2005
Some extraordinary solutions of polymers in single solvents exhibit two liquid/liquid critical points, one within the usual composition range and a second one in the range of moderate to high polymer concentration. This particularity was studied theoretically by means of a recently established approach, which accounts explicitly for chain connectivity and for the ability of polymer molecules to respond to changes in their environment by conformational rearrangements. On the basis of model calculations, it is shown that the anomalous demixing behavior, i.e., the emergence of a second critical point, is bound to the necessary but not sufficient condition that a thermodynamically very unfavora…
Ferrochirality: A simple theoretical model of interacting dynamically invertible helical polymers, 1. The basic effects
1994
The effect of interaction between reversible helical polymers of the poly(hexyl isocyanate) type is investigated by using a molecular field model. It is shown that for interacting helices a critical temperature exists below which they must adopt a common helix-sense spontaneously, even in the absence of any external or intrinsic chiral force