ﻻ يوجد ملخص باللغة العربية
This simulation study investigates the dependence of the structure of dry Nafion$^{tinytextregistered}$-like ionomers on the electrostatic interactions between the components of the molecules. In order to speed equilibration, a procedure was adopted which involved detaching the side chains from the backbone and cutting the backbone into segments, and then reassembling the macromolecule by means of a strong imposed attractive force between the cut ends of the backbone, and between the non-ionic ends of the side chains and the midpoints of the backbone segments. Parameters varied in this study include the dielectric constant, the free volume, side-chain length, and strength of head-group interactions. A series of coarse-grained mesoscale simulations shows the morphlogy to depend sensitively on the ratio of the strength of the dipole-dipole interactions between the side-chain acidic end groups to the strength of the other electrostatic components of the Hamiltonian. Examples of the two differing morphologies proposed by Gierke and by Gebel emerge from our simulations.
Coarse-grained molecular-dynamics simulations were used to study the morphological changes induced in a Nafion$^{tiny textregistered}$-like ionomer by the imposition of a strong electric field. We observe the formation of novel structures aligned a
We consider a model for periodic patterns of charges constrained over a cylindrical surface. In particular we focus on patterns of chiral helices, achiral rings or vertical lamellae, with the constraint of global electroneutrality. We study the depen
The effect of electrostatic interactions on the stretching of DNA is investigated using a simple worm like chain model. In the limit of small force there are large conformational fluctuations which are treated using a self-consistent variational appr
Previous theoretical studies of calamitic (i.e., rod-like) ionic liquid crystals (ILCs) based on an effective one-species model led to indications of a novel smectic-A phase with a layer spacing being much larger than the length of the mesogenic (i.e
By means of a variational approach we study the conditions under which a polyelectrolyte in a bad solvent will undergo a transition from a rod-like structure to a ``necklace structure in which the chain collapses into a series of globules joined by stretched chain segments.