相关论文: Multiscale modelling of polymer structure and conf…

Molecular simulations provide a powerful means to unravel the complex relationships between network architecture and the mechanical response of polymer networks, with a particular emphasis on rupture and fracture phenomena. Although…

Metal nanowires and nanoparticles that facilitate surface plasmons are of contemporary interest in nanophotonics, thermoplasmonics and optoelectronics. They facilitate not only subwavelength light propagation and localization capabilities,…

Co-assembly of inorganic nanoparticles (NPs) and nanostructured polymer matrix represents an intricate interplay of enthalpic or entropic forces. Particle size largely affects the phase behavior of the nanocomposite. Theoretical studies…

The dynamics of polymer-nanoparticle (NP) mixtures, which involves multiple scales and system-specific variables, has posed a long-standing challenge on its theoretical description. In this paper, we construct a microscopic theory for…

An increasing variety of crystal structures has been observed in soft condensed matter over the past two decades, surpassing most expectations for the diversity of arrangements accessible through classical driving forces. Here, we survey…

We investigate the conformations of a semiflexible polymer confined to a square box. Results of Monte Carlo simulations show the existence of a shape transition when the persistence length of the polymer becomes comparable to the dimensions…

The conformational behavior of a coarse-grained finite polymer chain near an attractive spherical surface was investigated by means of multicanonical Monte Carlo computer simulations. In a detailed analysis of canonical equilibrium data…

Modern optical systems are subject to very restrictive performance, size and cost requirements. Especially in portable systems size often is the most important factor, which necessitates elaborate designs to achieve the desired…

We perform molecular dynamics simulations of an idealized polymer melt surrounding a nanoscopic filler particle to probe the effects of a filler on the local melt structure and dynamics. We show that the glass transition temperature $T_g$…

The paper presents a comprehensive analysis of elastic properties of polystyrene-based nanocomposites filled with different types of inclusions: small spherical particles (SiO2 and Al2O3), alumosilicates (montmorillonite, halloysite natural…

Experiments have reached a monumental capacity for designing and synthesizing microscopic particles for self-assembly, making it possible to precisely control particle concentrations, shapes, and interactions. However, more physical insight…

The shape of a polymer plays an important role in determining its interactions with other molecules and with the environment, and is in turn affected by both of them. As a consequence, in the literature the shape properties of a chain in…

Some of the synthesis methods and physical properties of iron-oxide based magnetic nanoparticles such as Fe3-xO4 and CoxFe3-xO4 are reviewed because of their interest in health, environmental applications, and ultra-high-density magnetic…

The mechanical property enhancement of polymer reinforced with nano-thin clay platelets (of high aspect ratio) is associated with a high polymer-filler interfacial area per unit volume. The ideal case of fully separated (exfoliated)…

The physical and chemical properties of metal nanoparticles differ significantly from those of free metal atoms as well as from the properties of bulk metals, and therefore, they may be viewed as a transition regime between the two physical…

We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review…

Mixture quality plays a crucial role in the physical properties of multi-component immiscible polymer mixtures including nanocomposites and polymer blends. Such complex mixtures are often characterized by hierarchical internal structures,…

The change of the structure of concentrated colloidal suspensions upon addition of non-adsorbing polymer is studied within a two-component, Ornstein-Zernicke based liquid state approach. The polymers' conformational degrees of freedom are…

We discuss how simulations of mechanical properties of materials require descriptions at many different length scales --- from the nanoscale where an atomic description is appropriate, through a mesoscale where dislocation based…

We investigate the effect of the size of nanoparticles on the behaviour of equilibrium polymers (Wormlike micelles) and nanoparticle system. The self-organised structures of nanoparticles in the system show a morphological change from…