相关论文: On modifying properties of polymeric melts by nano…
The kinetics of order-disorder transition of FePt nanoparticles during high temperature annealing is theoretically investigated. A model is developed to address the influence of large surface to volume ratio of nanoparticles on both the…
Targeting specific technological applications requires the control of nanoparticle properties, especially the crystalline polymorph. Freezing a nanodroplet deposited on a solid substrate leads to the formation of crystalline structures. We…
Nanocomposite materials made of block copolymer and nanoparticles display properties which can be different from the purely polymeric matrix. The resulting material is a crossover of the original properties of the block copolymer and the…
Using molecular dynamics simulation, we study structural and dynamical heterogeneities at melting in two-dimensional one-component systems with 36000 particles. Between crystal and liquid we find intermediate hexatic states, where the…
The dependencies of the melting point and the lattice parameter of supported metal nanoclusters as functions of clusters height are theoretically investigated in the framework of the uniform approach. The vacancy mechanism describing the…
We study matrix element fluctuations of the two-body screened Coulomb interaction and of the one-body surface charge potential in ballistic quantum dots, comparing behavior in actual chaotic billiards with analytic results previously…
We study the partition functions associated with non-intersecting polymers in a random environment. By considering paths in series and in parallel, the partition functions carry natural notions of subadditivity, allowing the effective study…
A coarse-grained multi-blob description of polymer solutions is presented, based on soft, transferable effective interactions between bonded and non-bonded blobs. The number of blobs is chosen such that the blob density does not exceed…
In frameworks of scaling theory of phase transitions and critical phenomena the structure of melt-crystallized polymers is discussed. The model constructed follows drawing polymeric materials and dissipating the energy during the transition…
We introduce a simple spherical model whose structural properties are similar to the ones generated by models with directional interactions, by employing a binary mixture of large and small hard spheres, with a square-well attraction acting…
The polymer dynamics of homogeneous C$_{60}$-polystyrene mixtures in the molten state are studied via molecular simulations using two interconnected levels of representation for polystyrene nanocomposites: (a) A coarse-grained…
We present a detailed study of the static and dynamic behavior of long semiflexible polymer chains in a melt. Starting from previously obtained fully equilibrated high molecular weight polymer melts [{\it Zhang et al.} ACS Macro Lett. 3,…
Microgels are soft colloidal particles that, when dispersed in a solvent, swell and deswell in response to changes in environmental conditions, such as temperature, concentration, and $p$H. Using Monte Carlo simulation, we model bulk…
It is well known that energy dissipation and finite size can deeply affect the dynamics of granular matter, often making usual hydrodynamic approaches problematic. Here we report on the experi-mental investigation of a small model system,…
The theory to reconstruct the atomistic-level chain diffusion from the accelerated dynamics that is measured in mesoscale simulations of the coarse-grained system, is applied here to the dynamics of cis-1,4-Polybutadiene melts where each…
Classical molecular dynamics (MD) simulations employing Brenner potential for intra-nanotube interactions and Van der Waals forces for polymer-nanotube interfaces are used to invetigate the thermal expansion and diffusion characteristics of…
Polypropylene (PP) is a widely used polymer matter, which has many advantages, such as rich sources, simple synthesis process, small density, low cost, easy processing and molding. At present, there has been a lot of progress in the…
Particle-stabilized emulsions are commonly used in various industrial applications. These emulsions can present in different forms, such as Pickering emulsions or bijels, which can be distinguished by their different topologies and…
Melting kinetics of polycrystalline materials is analyzed on the basis of a new model which explicitly couples homogeneous and heterogeneous melting mechanisms. The distinct feature of this approach lies in its ability to evaluate not only…
We theoretically investigate the interaction between a single molecule and a metallic nanoparticle. We develop a general quantum mechanical description for the calculation of the enhancement of radiative and non-radiative decay channels for…