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Macromolecular crowding can influence polymer shapes, which is important for understanding the thermodynamic stability of polymer solutions and the structure and function of biopolymers (proteins, RNA, DNA) under confinement. We explore the…
Molecular Dynamics simulations of water molecules in nanometre sized cylindrical channels connecting two reservoirs show that the permeation of water is very sensitive to the channel radius and to electric polarization of the embedding…
Optical polarimetry measurements of the orientational order of a discotic liquid crystal based on a pyrene derivative and confined in parallel-aligned nanochannels of monolithic mesoporous alumina, silica, and silicon as a function of…
Nanofluidics has emerged recently in the footsteps of microfluidics, following the quest of scale reduction inherent to nanotechnologies. By definition, nanofluidics explores transport phenomena of fluids at the nanometer scales. Why is the…
Recent computational and theoretical studies have shown that the deformation of colloidal suspensions under a steady shear is highly heterogeneous at the particle level and demonstrate a critical influence on the macroscopic deformation…
Small-angle neutron and X-ray scattering, neutron backscattering and neutron time-of-flight spectroscopy are applied to reveal the structure of the ligand shell, the temperature-dependent diffusion properties and the phonon spectrum of PbS…
In recent experiments involving PNIPAM copolymers it has been observed that stable spherical nanoparticles are being formed by association of several chains in poor aqueous solution instead of aggregation. This type of mesoscopic structures…
Silicon is one of the most promising anode materials for Lithium-ion batteries. Silicon endures volume changes upon cycling, which leads to subsequent pulverization and capacity fading. These drawbacks lead to a poor lifespan and hamper the…
Unique nanorod precipitates with a core-shell structure are found to nucleate from the grain boundaries of a bulk nanocrystalline Al-Ni-Y alloy fabricated via powder consolidation, contributing significantly to stabilization and…
One of the many open questions concerning Ionic Liquids (ILs) is the existence of nanoscale supramolecular domains which characterize the bulk. The hypothesis of their existence does not meet a general consensus since their definition seems…
As typical complex liquids, ionic liquids (ILs) exhibit phases beyond the description of simple liquid theories. In particular, with an intermediate cationic side-chain length, ILs can form the nanoscale segregated liquid (NSL) phase, which…
In order to detect the effect of the surface charge discreteness on the properties at the solid-liquid interface, molecular dynamics simulation model taking consideration of the vibration of wall atoms was used to investigate the ion and…
We present a numerical study on geometric percolation in liquid dispersions of hard slender colloidal particles subjected to an external orienting field. In the formulation and liquid-state processing of nanocomposite materials, the…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
Molecular dynamics simulations of aqueous NaCl, KCl, NaI, and KI solutions are used to study the effects of salts on the properties of the liquid/vapor interface. The simulations use the models which include both charge transfer and…
When circularly polarized light interacts with a nanostructure, the optical response depends on the geometry of the structure. If the nanostructure is chiral (i.e., it cannot be superimposed on its mirror image), then its optical response,…
Silicon (Si) anodes attract a lot of research attention for their potential to enable high energy density lithium-ion batteries (LIBs). Many studies focus on nanostructured Si anodes to counteract deterioration. In this work, we model LIBs…
The contact mechanics of individual, very small particles with other particles and walls is studied using a nanoindenter setup that allows normal and lateral displacement control and measurement of the respective forces. The sliding,…
Binary compositions of surface ligands are known to improve the colloidal stability and fluorescence quantum yield of nanocrystals (NCs), due to ligand-ligand interactions and surface organization. Herein, we follow the thermodynamics of a…
Through molecular dynamics simulations considering thermal vibration of surface atoms, ionic behaviors in concentrated NaCl solutions confined between discretely charged silicon surfaces have been investigated. The electric double layer…