Related papers: Lattice dilation near a single hydrogen molecule i…
The equation of state of H2 adsorbed in the interstitial channels of a carbon nanotube bundle has been calculated using the diffusion Monte Carlo method. The possibility of a lattice dilation, induced by H2 adsorption, has been analyzed by…
We study the low temperature phase behavior of hydrogen within a bundle of carbon nanotubes. Because the carbon environment weakens the attraction between molecules within the same interstitial channel (IC), the ground state of the…
We evaluate the effects of heterogeneity on the density of states of H$_2$ molecules inside interstitial channels within bundles of carbon nanotubes. As temperature (T) falls, the density increases within those tubes having the greatest…
Helium atoms are strongly attracted to the interstitial channels within a bundle of carbon nanotubes. The strong corrugation of the axial potential within a channel can produce a lattice gas system where the weak mutual attraction between…
A study is presented of the effects of gas (especially H2) absorption within the interstitial channels of a bundle of carbon nanotubes. The ground state of the system is determined by minimizing the total energy, which includes the…
We analyze the relationship between our group's results and those of three recent papers about gases in interstitial channels within nanotube bundles. In particular, we explain the relation between our prediction about bundle dilation upon…
An overview is presented of the various phases predicted to occur when gases are absorbed within a bundle of carbon nanotubes. The behavior may be characterized by an effective dimensionality, which depends on the species and the…
A theoretical study on the rotational dynamics of H2 molecules trapped in the interstitial channels (ICs) of a carbon nanotube bundle is presented. The potential used in this study is modeled as a sum of atom-atom (C-H) van der Waals…
We explore the properties of atoms confined to the interstitial regions within a carbon nanotube bundle. We find that He and Ne atoms are of ideal size for physisorption interactions, so that their binding energies are much greater there…
Ability to encapsulate molecules is one of the outstanding features of nanotubes. The encapsulation alters physical and chemical properties of both nanotubes and guest species. The latter normally form a separate phase, exhibiting…
We present a 2D lattice model of water to study the effects of ion hydration on the properties of water. We map the water molecules as lattice particles consisting of a single Oxygen at the center of a site and two Hydrogen atoms on each…
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes, with different degrees of eccentricity at 300K. We found a water structural transition between tubular-like to single-file for the (7,7)…
The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…
We have used atomistic molecular dynamics (MD) simulations to study the structure and dynamics of water molecules inside an open ended carbon nanotube placed in a bath of water molecules. The size of the nanotube allows only a single file…
We use an atom-atom potential between carbon atoms to obtain an interaction potential between nanotubes (assumed rigid), thereby calculating the cohesive energy of a bunch of nanotubes in hexagonal two dimensional packing. The model…
We have developed a pair-potential approach for the evaluation of van der Waals interaction between carbon nanotubes in bundles. Starting from a continuum model, we show that the intertube modes range from $5 cm^{-1}$ to $60 cm^{-1}$. Using…
We report experimental observation of impedance oscillations in single-walled carbon nanotubes measured from 100 MHz to 65 GHz on coplanar wave guides and a power law dependence of the differential conductance with bias voltage. From the…
We study the effect of confinement in the dynamical behavior of a core-softened fluid. The fluid is modeled as a two length scales potential. This potential in the bulk reproduces the anomalous behavior observed in the density and in the…
Recently, X.Ma et al. [Phys. Rev. Lett. 118, 027402 (2017)] have suggested that water molecules encapsulated in (6,5) single-wall carbon nanotube experience a temperature-induced quasiphase transition around 150 K interpreted as changes in…
Interfacial friction plays a crucial role in the mechanical properties of carbon nanotube based fibers, composites, and devices. Here we use molecular dynamics simulation to investigate the pressure effect on the friction within carbon…