相关论文: Accurate modeling approach for the structural comp…
In this work we investigate structural properties of native states of a simple model for short flexible homopolymers, where the steric influence of monomeric side chains is effectively introduced by a thickness constraint. This geometric…
A series of coarse-grained models have been developed for the study of the molecular dynamics of RNA nanostructures. The models in the series have one to three beads per nucleotide and include different amounts of detailed structural…
This thesis is a theoretical analysis of sample two- and one-dimensional systems. The two-dimensional examples are the quantum Hall liquid and anomalous paired states. The most widely accepted effective theory of the quantum Hall liquid is…
A coarse-grained simulation model eliminates microscopic degrees of freedom and represents a polymer by a simplified structure. A priori, two classes of coarse-grained models may be distinguished: those which are designed for a specific…
Low-energy structures of a hybrid system consisting of a polymer and an attractive nanowire substrate as well as the thermodynamics of the adsorption transition are studied by means of Monte Carlo computer simulations. Depending on…
The properties of polymeric nanofibers can be tailored and enhanced by properly managing the structure of the polymeric molecules at the nanoscale. Although electrospun polymer fibers are increasingly exploited in many technological…
Dimensions and molecular structure play pivotal roles in the principle of heat conduction. The dimensional characteristics of solution within nanoscale systems depend on the degrees of confinement. However, the influence of such variations…
We demonstrate that nascent polymer crystals (i.e., nuclei) are anisotropic entities, with neither spherical nor cylindrical geometry, in contrast to previous assumptions. In fact, cylindrical, spherical, and other high symmetry geometries…
Sphere-patterned ultrathin block copolymers films are potentially interesting for a variety of applications in nanotechnology. We use self-consistent field theory to investigate the elastic response of sphere monolayer films with respect to…
Aggregation of carbon nanotubes dispersed in nematic liquid crystalline medium is discussed. A model is proposed, which assumes that the aggregates consist of a "skeleton" formed by stochastically arranged nanotubes and a "shell" ("coat")…
The structure and transport of electrolytes in nanoscale channels are known to be affected by the electronic properties of the confining walls. This influence is particularly pronounced in quasi-one-dimensional nanotubes, where the high…
We investigated the dynamics of single soft nano-tubes of phospholipids to extract nano-scale information such as size of tube, which are several tens to hundreds of nano-meters thick. The scaling law of the nano-tube dynamics in…
We report on a model of polymer nanocomposites with fibrous fillers which explicitly considers the microscopic filler features and replicates the composites as random distributions of particles interconnected via electron tunneling. By…
Using first-principles total-energy pseudopotential calculations, we have studied the properties of chains of potassium and aluminum in nanotubes. For BN tubes, there is little interaction between the metal chains and the tubes, and the…
We examine nanoparticles (NPs) forming polyhedral sections of the ideal cubic lattice, simple (sc), body centered (bcc), and face centered (fcc) cubic, which are confined by facets characterized by densest and second densest {h k l}…
Using Monte Carlo simulations, we investigate the self-assembly of model nanoparticles inside a matrix of model equilibrium polymers (or matrix of Wormlike micelles) as a function of the polymeric matrix density and the excluded volume…
Nanoparticle monolayer sheets are ultrathin inorganic-organic hybrid materials that combine highly controllable optical and electrical properties with mechanical flexibility and remarkable strength. Like other thin sheets, their low bending…
Nano-diameter tubules made of folded graphitic sheets have drawn the attention of physicists ever since the advent of fullerene research. These are interesting because of their conductivity (depends upon chirality) as well as their…
We report numerical investigations of a three-dimensional model of diffusive growth of fine particles, the internal structure of which corresponds to different crystal lattices. A growing cluster (particle) is immersed in, and exchanges…
Certain membrane proteins, peptides, nanoparticles and nanotubes have rigid structure and fixed shape. They are often viewed as spheres and cylinders with certain surface properties. Single Chain Mean Field theory is used to model the…