Related papers: Diffusion of Macromolecules across the Nuclear Por…
Gas bubble transport through highly porous transport layers (PTLs) is a key process in electrochemical devices such as proton exchange membrane water electrolyzers, where bubbles generated at catalyst surfaces must migrate through complex…
We study the diffusion of a linear polymer in the presence of permeable membranes without excluded volume interactions, using scaling theory and Monte Carlo simulations. We find that the average time it takes for a chain with polymerization…
When moist air meets a cold surface, it creates a breath figure characterized by numerous small droplets. The central question is how the vapor flux is distributed between the growth of previously condensed drops and the nucleation of new…
We simulated models of diffusion and aggregation in long pores of small widths in order to represent the basic mechanisms of coke deposition in catalysts' pores. Coke precursors are represented by particles injected at the pore entrance.…
Polymer materials with low water uptake exhibit a highly heterogeneous interior, characterized by water clusters in the form of nanodroplets and nanochannels. Here, based on our recent insights from computer simulations, we argue that water…
Nuclear pores have an approximately uniform distribution in the nuclear envelope of most living cells. Hence, the morphology of the nuclear envelope is a spherical stomatocyte with a high genus. We have investigated the morphology of…
Neural Network Potentials (NNPs) have emerged as a powerful tool for modelling atomic interactions with high accuracy and computational efficiency. Recently, denoising diffusion models have shown promise in NNPs by training networks to…
Kinetic barriers cause polymers to crystallize incompletely, into nanoscale lamellae interleaved with amorphous regions. As a result, crystalline polymers are full of crystal-melt interfaces, which dominate their physical properties. The…
Recently, bacterial nanocellulose (BNC), a biological material produced by non-pathogenic bacteria that possesses excellent material properties for various medical applications, has received increased interest as a carrier system for drug…
Intracellular transport of DNA carriers is a fundamental step of gene delivery. We present here a theoretical approach to study generically a single virus or DNA particle trafficking in a cell cytoplasm. Cellular trafficking has been…
Recent years have seen a surge of interest in nanopores because such structures show a strong potential for characterizing nanoparticles, proteins, DNA, and even single molecules. These systems have been extensively studied in experiment as…
Polymer translocation through a nanopore in a membrane investigated theoretically. Recent experiments on voltage-driven DNA and RNA translocations through a nanopore indicate that the size and geometry of the pore are important factors in…
We use computer simulations to study the kinetics and mechanism of proton passage through a narrow-pore carbon-nanotube membrane separating reservoirs of liquid water. Free energy and rate constant calculations show that protons move across…
Powdered materials of sizes ranging from nanometers to microns are widely used in materials science and are carefully selected to enhance the performance of a matrix. Fillers have been used in order to improve, among the others, mechanical,…
When applying a voltage bias across a thin nanopore, localized Joule heating can lead to single bubble nucleation, offering a unique platform for studying nanoscale bubble behavior, which is still poorly understood. Accordingly, we…
It is shown that diffusion-limited classical nucleation theory (CNT) can be recovered as a simple limit of the recently proposed dynamical theory of nucleation based on fluctuating hydrodynamics (Lutsko, JCP 136, 034509 (2012)). The same…
We show by means of continuum theory and simulations that geometric percolation in uniaxial nematics of hard slender particles is fundamentally different from that in isotropic dispersions. In the nematic, percolation depends only very…
Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of…
Large-scale molecular dynamics simulations are used to simulate a layer of nanoparticles diffusing on the surface of a liquid. Both a low viscosity liquid, represented by Lennard-Jones monomers, and a high viscosity liquid, represented by…
Functionalized nanoparticles (NPs) are complex objects present in a variety of systems ranging from synthetic grafted nanoparticles to viruses. The morphology and number of the decorating groups can vary widely between systems. Thus, the…