相关论文: CO2 packing polymorphism under confinement in cyli…
We study the effect of physical confinement on the capillary infiltration of polymers into cylindrical nanopores using molecular dynamics simulations. In particular, we probe whether the critical contact angle above which capillary rise…
We develop a theory of charge storage in ultra-narrow slit-like pores of nano\-structured electrodes. Our analysis is based on the Blume-Capel model in external field, which we solve analytically on a Bethe lattice. The obtained solutions…
It is possible to confine vibrational modes to silicon nanocrystals by encapsulating them within hydrogenated amorphous silicon. This is not because of the small impedance mismatch between materials but, rather, is due to higher order…
The presence of nanoparticles in a diblock copolymer leads to changes in the morphology and properties of the matrix and can produce highly organized hybrid materials. The resulting material properties depend not only on the polymer…
The confinement of an ionic liquid between charged solid surfaces is treated using an exactly solvable 1D Coulomb gas model. The theory highlights the importance of two dimensionless parameters: the fugacity of the ionic liquid, and the…
It is shown by the method of molecular dynamics using a chain model that a multilayer packaging of identical single-walled carbon nanotubes with a diameter of D>2.5 nm located on a flat substrate is a multistable system. The system has many…
We study the motion of dispersed nanoprobes in entangled active-passive polymer mixtures. By comparing the two architectures of linear vs. unconcatenated and unknotted circular polymers, we demonstrate that novel, rich physics emerge. For…
Disklike molecules with aromatic cores spontaneously stack up in linear columns with high, one-dimensional charge carrier mobilities along the columnar axes making them prominent model systems for functional, self-organized matter. We show…
We study the effects of droplet finite size on the structure of nanogel particles synthesized by random crosslinking of molecular polymers diluted in nanoemulsions. For this, we use a bead-spring computer model of polymer-like structures…
Understanding the coupling between flow, hydrodynamic transport and dispersion of colloids with finite-size in porous media is a long-standing challenge. This problem is relevant for a broad range of natural and engineered subsurface…
Recent theories predict that when a supercooled liquid approaches the glass transition, particle clusters with a special "amorphous order" nucleate within the liquid, which lead to static correlations dictating the dramatic slowdown of…
Shape anisotropy of colloidal nanoparticles has emerged as an important design variable for engineering assemblies with targeted structure and properties. In particular, a number of polyhedral nanoparticles have been shown to exhibit a rich…
Large scale molecular dynamics simulations are used to investigate the structural and dynamical modifications of supercooled water when confined inside an hydrophilic nanopore. We then investigate the evolution of the auto-organization of…
When systems that can undergo phase separation between two coexisting phases in the bulk are confined in thin film geometry between parallel walls, the phase behavior can be profoundly modified. These phenomena shall be described and…
We use Metropolis Monte Carlo and umbrella sampling to calculate the free energies of interaction of two methane molecules and their charged derivatives in cylindrical water-filled pores. Confinement strongly alters the interactions between…
A cylindrical nanopore immersed in a non-additive hard sphere binary fluid is studied by means of integral equation theories and Monte Carlo simulations. It is found that at low and intermediate values of the bulk total number density the…
We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a $2d$ crystal of point particles interacting with an inverse power law potential proportional to $r^{-12}$ in a narrow channel. This…
The effect of cylindrical confinement on the phase behaviour of a system of parallel hard rods is studied using Onsager's second virial theory. The hard rods are represented as hard cylinders of diameter $D$ and length $L$, while the…
Single particle dynamics of water confined in a nanopore is studied through Computer Molecular Dynamics. The pore is modeled to represent the average properties of a pore of Vycor glass. Dynamics is analyzed at different hydration levels…
The process of colloidal drying gives way to particle self-assembly in numerous elds including photonics or biotechnology. Yet, the mechanisms and conditions driving the nal particle arrangement in dry colloidal layers remain elusive. Here,…