We report a molecular dynamics study of anisotropic dynamics and dielectric properties of water confined inside a single-walled carbon nanotube (SWNT) at room temperature. The model includes dynamics of an SWNT described by a realistic potential function. A comparison with simulations assuming a rigid nanotube demonstrates that the popular assumption severely overestimates the dielectric consta...

We perform molecular dynamics simulations of narrow single-walled carbon nanotubes (SWNTs) in aqueous urea to investigate the structure and dynamical behavior of urea molecules inside the SWNT. Even at low urea concentrations (e.g., 0.5 M), we have observed spontaneous and continuous filling of SWNT with a one-dimensional urea wire (leaving very few water molecules inside the SWNT). The urea wi...

A series of SWNT arrays have been constructed by disproportionation of carbon monoxide on Co-Mo catalyst films deposited on flat Si wafer substrates. The arrays include a two-dimensional SWNT thin film prepared by spraying a SWNT suspension, as well as random SWNT networks, and vertically aligned SWNT. In addition, a novel SWNT array has been developed and termed SWNT "pillars". These pillars a...

Single-walled carbon nanotubes (SWNTs) with outstanding electronic, optical, mechanical and thermal properties are expected to be the most promising materials for next-generation energy as well as optical and electronic devices. However, the structure-controlled assembling of SWNTs to macroscale for various devices is still challenging. This study focused on the SWNT assemblies for improving th...

An alternative approach toward understanding and advancing hydrogel-based single walled carbon nanotube (SWNT) purification is described employed. Experimental atomistic modeling analysis of the leading hydrogel for SWNT purification, Sephacryl S200, affords creation gels that mimic its behavior in terms dependent interaction properties. This achievement introduces a generalized optimization me...

Chemically functionalized single-walled carbon nanotubes (SWNT) have shown promise in tumor-targeted accumulation in mice and exhibit biocompatibility, excretion, and little toxicity. Here, we show in vivo SWNT drug delivery for tumor suppression in mice. We conjugate paclitaxel (PTX), a widely used cancer chemotherapy drug, to branched polyethylene glycol chains on SWNTs via a cleavable ester ...

Single-walled carbon nanotubes (SWNTs) have caught much attention as materials realizing various low-dimensional transport properties with their quasi-one-dimensional structures. The confined dynamics gives rise to unique heat and mass transport that are beneficial for applications. The current study highlights the confined dynamics by means of classical molecular dynamics (MD) simulations. The...

Our group recently reproduced the water-assisted growth method, so-called "SuperGrowth", of millimeter-thick single-walled carbon nanotube (SWNT) forests by using C2H4/H2/H2O/Ar reactant gas and Fe/Al2O3, catalyst. In this current work, a parametric study was carried out on both reaction and catalyst conditions. Results revealed that a thin Fe catalyst layer (about 0.5 nm) yielded rapid growth ...

We have investigated heat and mass transport in singlewalled carbon nanotubes (SWNTs) using molecular dynamics methods. Particular attention was paid on the non-equilibrium dynamics at the interface between SWNT and other materials, which strongly manifests in nanoscale. In the first part, we have investigated the heat transport through the interface between SWNTs and surrounding argon matrices...