相关论文: Water Boiling inside Carbon Nanotubes: Towards Eff…

We report a scheme for very significantly accelerating growth of dendritic patterns in diverse liquids, making use of only a few hundred microwatts of laser power in the presence of an efficient absorber like carbon nanotubes (CNTs). The…

In this work we examine the nucleation from NaCl aqueous solutions within nano-confined environments, employing enhanced sampling molecular dynamics simulations integrated with machine learning-derived reaction coordinates. Through our…

We report spontaneous translocation of small interfering RNA (siRNA) inside carbon nanotubes (CNTs) of various diameters and chirality using all atom molecular dynamics (MD) simulations with explicit solvent. We use Umbrella sampling method…

Molecular dynamics simulations are performed to investigate the water permeation across the single-walled carbon nanotube (SWCNT) with the radial breathing mode (RBM) vibration. It is found that the RBM can play a significant role in…

The performance of carbon nanotube (CNT) cables, a contender for copper-wire replacement, is tied to its metallic and semi-conducting-like conductivity responses with temperature; the origin of the semi-conducting-like response however is…

Water, when confined at the nanoscale acquires extraordinary transport properties. And yet there is no direct experimental evidence of these properties at nanoscale resolution. Here, by using 2D NMR diffusion-relaxation (D-T2) and…

High electric conductivity ~100 MegaSiemens/m and Seebeck coefficient >200 mkV/K of carbon nanotubes (CNT) make them attractive for a variety of applications. Unfortunately, a high thermal conductivity ~ 3000 W/(m*K) due to the phonon…

Single-walled carbon nanotubes (SWNTs) have many interesting properties; they may be metallic or semiconducting depending on their diameter and helicity of the graphene sheet. Hydrostatic or quasi-hydrostatic high pressures can probe many…

Friction forces are conventionally modeled via semiclassical theories that associate energy dissipation with newtonian motion on corrugated interface potentials. This consolidated approach is challenged at the nanoscale by observation of…

We study the energetics of acetylene (${\rm C_2H_2}$) molecules inside a carbon nanotube (CNT) using the {\it ab initio} pseudopotential method. The encapsulation energy of a single ${\rm C_2H_2}$ molecule into the nanotube and the…

Optimized growth of Single Wall Carbon Nanotubes requires a full knowledge of the actual state of the catalyst nanoparticle and its interface with the tube. Using Tight Binding based atomistic computer simulations, we calculate carbon…

Black phosphorus is not stable when it is exposed to air. When covered or terminated by single layer carbon atoms, such as graphene carbon nanotube, it is more strongly protected in the rapid degradation than the bare black phosphorus.…

The electronic properties of as-prepared and purified unoriented single-walled carbon nanotube films were studied by transmission measurements over a broad frequency range (far-infrared up to visible) as a function of temperature (15 K -…

We investigate using molecular dynamics the effect of the structure of nanoconfinement for liquids with water-like anomalies and liquid-liquid phase transition (LLPT). We find that if the confinement is in an ordered matrix of nanoparticles…

We present a general framework to explore thermally activated failures in quasi one dimensional systems. We apply it to the collapse of carbon nanotubes, the formation of bottlenecks in nanowires, both of which limit conductance, and the…

Fluids confined within narrow channels exhibit a variety of phases and phase transitions associated with their reduced dimensionality. In this review paper, we illustrate the crossover from quasi-one dimensional to higher effective…

We investigate the possibility of boiling instability of nuclear liquid in the inner core of the proto-neutron star formed in the core collapse of a type II supernova. We derive a simple criterion for boiling to occur. Using this criterion…

Compression of greenhouse gases still dominates the market of refrigeration devices. Although well stablished and efficient, this technology is neither safe for the environment nor able to be scaled down to nanoscale. Solid-state cooling…

We perform molecular dynamics simulations of 512 water-like molecules that interact via the TIP5P potential and are confined between two smooth hydrophobic plates that are separated by 1.10 nm. We find that the anomalous thermodynamic…

The ability to trap and to manipulate individual atoms is at the heart of current implementations of quantum simulations, quantum computing, and long-distance quantum communication. Controlling the motion of larger particles opens up yet…