相关论文: Molecular Dynamics Simulation of Apolipoprotein E3…
We numerically simulate mechanically stable packings of soft-core, frictionless, bidisperse disks in two dimensions, above the jamming packing fraction $\phi_J$. For configurations with a fixed isotropic global stress tensor, we compute the…
Cells offer numerous inspiring examples where proteins and membranes combine to form complex structures that are key to intracellular compartmentalization, cargo transport, and specialization of cell morphology. Despite this wealth of…
Protoplanet eccentricities of e >~ H/r can slow or reverse migration, but previous 2D studies have shown that gravitational scattering cannot maintain significant planet eccentricities against disc-induced damping. We simulate the evolution…
Point polarizable molecules at fixed spatial positions have solvable electrostatic properties in classical approximation, the most familiar being the Clausius-Mossotti (CM) formula. This paper generalizes the model and imagines various…
A general method for the quantification of dipolar interactions in assemblies of nanoparticles has been developed from a model sample constituted by magnetite nanoparticles of 5 nm in diameter, in powder form with oleic acid as a surfactant…
In Al2O3 suspensions, depending on the experimental conditions very different microstructures can be found, comprising fluid like suspensions, a repulsive structure, and a clustered microstructure. For technical processing in ceramics, the…
The magnetic order of La0.7Sr0.3MnO3 nanoparticles (NPs) fabricated in a SPEX D8000 mill was systematically studied. The La0.7Sr0.3MnO3 nanocrystals grow from the milled constituent oxides during the milling processes. The magnetization…
Inorganic nanoparticle cores are often coated with organic ligands to render them dispersible in apolar solvents. However, the effect of the ligand shell on the colloidal stability of the overall hybrid particle is not fully understood. In…
Recent advance in nanotechnology has led to rapid advances in nanofluidics, which has been established as a reliable means for a wide variety of applications, including molecular separation, detection, crystallization and biosynthesis.…
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…
We analyze the electronic structure of group III-V semiconductors obtained within full potential linearized augmented plane wave (FP-LAPW) method and arrive at a realistic and minimal tight-binding model, parameterized to provide an…
The current model of planet formation lacks a good understanding of the growth of dust particles inside the protoplanetary disk beyond mm sizes. In order to investigate the low-velocity collisions between this type of particles, the…
Nanoscale ferroelectric topologies such as vortices, anti-vortices, bubble patterns etc. are stabilized in thin films by a delicate balance of both mechanical and electrical boundary conditions. A systematic understanding of the phase…
Complex magnetic materials hosting topologically non-trivial particle-like objects such as skyrmions are under intensive research and could fundamentally change the way we store and process data. One important class of materials are…
We study lipid translocation ("flip-flop") between the leaflets of a planar lipid bilayer with transition path sampling (TPS). Rare flip-flops compete with biological machineries that actively establish asymmetric lipid compositions.…
In this talk I discuss the general question of the portability of Molecular Dynamics codes for diffusive systems on parallel computers of the APE family. The intrinsic single precision arithmetics of the today available APE platforms does…
We report on the electrostatic complexation between polyelectrolyte-neutral copolymers and oppositely charged 6 nm-crystalline nanoparticles. For two different dispersions of oxide nanoparticles, the electrostatic complexation gives rise to…
We use numerical simulation to investigate and analyze the way that rigid disks and spheres arrange themselves when compressed next to incommensurate substrates. For disks, a movable set is pressed into a jammed state against an ordered…
A hybrid block copolymer(BCP) nanocomposite computational model is proposed to study nanoparticles(NPs) with a generalised shape including squares, rectangles and rhombus. Simulations are used to study the role of anisotropy in the assembly…
We present an atomistic model of a single nanoparticle with core/shell structure that takes into account its lattice strucutre and spherical geometry, and in which the values of microscopic parameters such as anisotropy and exchange…