Related papers: Multiscale simulations of three-dimensional nanotu…
The interaction of electromagnetic waves with pairs of nanotubes having arbitrary-shaped cross sections is investigated. The study starts by thoroughly examining nanotube couples with circular boundaries to identify the structural, textural…
It has been suggested that microtubules and other cytoskeletal filaments may act as electrical transmission lines. An electrical circuit model of the microtubule is constructed incorporating features of its cylindrical structure with…
Dielectrophoresis can potentially be used as an efficient trapping tool in the fabrication of molecular devices. For nanoscale objects, however, the Brownian motion poses a challenge. We show that the use of carbon nanotube electrodes makes…
Recent advance in nanotechnology has led to rapid advances in nanofluidics, which has been established as a reliable means for a wide variety of applications, including molecular separation, detection, crystallization and biosynthesis.…
Physical properties of composite materials can be pre-engineered by controlling their structure and composition at the mesoscale. Yet, approaches for achieving this are limited and rarely scalable. We introduce a new breed of self-assembled…
The presence of membrane tubules in living cells is essential to many biological processes. In cells, one mechanism to form nanosized lipid tubules is via molecular motor induced bilayer extraction. In this paper, we describe a simple…
In this study, using non-equilibrium molecular dynamics simulation, the flow of water in deformed carbon nanotubes is studied for two water models TIP4P/2005 and SPC/FH. The results demonstrated a non-uniform dependence of the flow on the…
New plans should be used to improve quality and to increase productivity and durability of conventional pavements. In this investigation, it has been attempted to promote technical characteristics of bitumen using carbon nanotubes as an…
In this work, we propose a fully coupled multiscale strategy for components made from short fiber reinforced composites, where each Gauss point of the macroscopic finite element model is equipped with a deep material network (DMN) which…
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…
Networks of interconnected resistors, springs and beams, or pores are standard models of studying scalar and vector transport processes in heterogeneous materials and media, such as fluid flow in porous media, and conduction, deformations,…
The use of tapered optical fibers, i.e., optical nanofibers, for spectroscopy and the detection of small numbers of particles, such as neutral atoms or molecules, has been gaining ground in recent years. In this review, we briefly introduce…
The development of high-performance biomedical implants requires a deep understanding of the molecular interactions between water molecules and titanium (Ti) surfaces. In this study, fully atomistic molecular dynamics simulations were used…
We here investigated the thermal and mechanical behaviors of three-dimensional beta zeolite-templated carbon nanotube networks (BZCN). These networks are topologically generated by inserting carbon nanotubes (CNTs) into zeolite channels and…
Electron microscopes have been improved to achieve ever smaller beam spots, a key parameter that determines the instrument's resolution. The techniques to measure the size of the beam, however, have not progressed to the same degree. There…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
We collected literature data of thermal conductivity experimentally measured in ethylene glycol-based nanofluids and investigated the influence of concentration, temperature and nanoparticle size. We implemented statistical linear…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
Nanotube-based systems are good candidates for optical limiting against broadband laser pulses. We explore new routes to improve their limiting performances. We show that the diameter of the nanotubes is a key factor to control the…
We analyze a new family of carbon nanotube-based molecular wires, formed by encapsulating metallocene molecules inside the nanotubes. Our simulations, that are based on a combination of non-equilibrium Green function techniques and density…