Related papers: Molecular Dynamics Simulation of Apolipoprotein E3…
Based on extensive evolutionary algorithm driven structural search, we propose a new diphosphorus trisulfide (P2S3) 2D crystal, which is dynamically, thermally and chemically stable as confirmed by the computed phonon spectrum and ab initio…
A cell dynamics method for domain separation of diblock copolymers (DBCPs) interacting with nanoparticles (NPs) whose diffusion coefficients depend on chain configuration is proposed for self-assembly of DBCP/NP composites. Increasing NP…
We present a theoretical description of a mechanism for self assembly in binary soft nanoparticle systems of the type which were studied experimentally by Talapin et al [1]. We focus on, in particular, the conditions for formation of…
Magnetic insulators such as yttrium iron garnet, Y3Fe5O12, with extremely low magnetic damping have opened the door for low power spin-orbitronics due to their low energy dissipation and efficient spin current generation and transmission.…
Context: Investigating the vertical distribution of molecular content in protoplanetary disks remains difficult in most disks mildly inclined along the line of sight. In contrast, edge-on disks provide a direct (tomographic) view of the 2D…
The aim of this study is to analyze the destabilization of Alfven Eigenmodes (AE) by multiple energetic particles (EP) species in DIII-D and LHD discharges. We use the reduced MHD equations to describe the linear evolution of the poloidal…
We present the results of mesoscopic dissipative particle dynamics (DPD) simulations of coupled electrohydrodynamic phenomena on the micro- and nanoscale. The effects of electroosmotic flow and slippage combined with polyelectrolyte…
We examine the organization and dynamics of binary colloidal monolayers composed of micron-scale silica particles interspersed with smaller-diameter silica particles that serve as minority component impurities. These binary monolayers are…
We investigate the influence of a non-ionic surfactant like polymer on phospholipid vesicles. Our results from cryogenic transmission electron microscopy (cryo-TEM), dynamic light scattering (DLS), small angle neutron and X-ray scattering…
The presence and the properties of lipid bilayer nanometer-scale domains might be important for understanding the membranes of living cells. We used molecular dynamics (MD) simulations to investigate perturbations of a small patch of…
We study a ferromagnetic suspension or a suspension of magnetic nanoparticles in an anisotropic nematic medium, in three different one-dimensional variational settings, ordered in terms of increasing complexity. The three models are…
Vibrational strong coupling of molecules to optical cavities based on plasmonic resonances has been explored recently, because plasmonic near-fields can provide strong coupling in sub-diffraction limited volumes. Such field localization…
Bimetallic nanoparticles (often known as nanoalloys) with core-shell arrangement are of special interest in several applications, such as in optics, catalysis, magnetism and biomedicine. Despite wide interest in applications, the physical…
The thesis discusses micromagnetic simulation studies on high-frequency magnetic dynamics in three-dimensional ferromagnetic nanoarchitectures made of interconnected magnetic nanowire networks. Such artificial magnetic materials with…
For advanced applications in modern industry it is very important to reduce the volume of ferroelectric nanoparticles without serious deterioration of their polar properties. In many practically important cases fixed volume (rather than…
Nanoscopic heterogeneities in composition and structure are quintessential for the properties of electrocatalyst materials. Here, we present a semiclassical model to study the electrochemical properties of supported electrocatalyst…
We develop an accurate nanoelectronic modeling approach for realistic three-dimensional topological insulator nanostructures and investigate their low-energy surface-state spectrum. Starting from the commonly considered four-band…
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…
Nanoparticles have become increasingly interesting for a wide range of applications, because in principle it is possible to tailor their properties by controlling size, shape and composition. One of these applications is heterogeneous…
We systematically explore the self-assembly of semi-flexible polymers in deformable spherical confinement across a wide regime of chain stiffness, contour lengths and packing fractions by means of coarse-grained molecular dynamics…