Related papers: Quantum Fluids in Nanotubes: a Quantum Monte Carlo…
The phase diagrams of $^4$He adsorbed on the external surfaces of single armchair carbon nanotubes with radii in the range 3.42 -- 10.85 \AA \ are calculated using the diffusion Monte Carlo method. For nanotubes narrower than a (10,10) one,…
Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular conductors and play an increasingly…
We report on the result of quantum Monte Carlo simulation of quasi-one-dimensional electron systems at 1/4-filling, considering organic superconductors such as TMTSF- and TMTTF-salts. We focus on the effect of dimensionality (interchain…
In this Chapter, we give a brief review of the state of the art of theoretical and experimental studies of quantum fluids of light. Such systems consist of ensembles of photons that acquire a finite mass from spatial confinement or…
We explore the behavior of neon, xenon, and methane filmas adsorbed on the external surface of a bundle of carbon nanotubes. The methods used are classical: a ground state calculation, by grand potential energy minimization, and the grand…
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology,…
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…
We study structural and thermophysical properties of a one-dimensional classical fluid made of penetrable spheres interacting via an attractive square-well potential. Penetrability of the spheres is enforced by reducing from infinite to…
We report on experiments conducted on single walled carbon nanotube bundles aligned in chains and connected through a natural contact barrier. The dependence upon the temperature of the transport properties is investigated for samples…
We report measurements of the temperature and gate voltage dependence for individual bundles (ropes) of single-walled nanotubes. When the conductance is less than about e^2/h at room temperature, it is found to decrease as an approximate…
By means of Diffusion Monte Carlo calculations, we obtained the complete phase diagrams of H$_2$ adsorbed on the outer surface of isolated armchair carbon nanotubes of radii ranging from 3.42 to 10.85 \AA. We only considered density ranges…
We study the behavior of quasi-one-dimensional (quasi-1d) Bose gases by Monte Carlo techniques, i.e., by the variational Monte Carlo, the diffusion Monte Carlo, and the fixed-node diffusion Monte Carlo technique. Our calculations confirm…
Understanding the real time dynamics of quantum systems without quasiparticles constitutes an important yet challenging problem. We study the superfluid-insulator quantum-critical point of bosons on a two-dimensional lattice, a system whose…
We perform ab-initio Quantum Monte Carlo simulations of para-hydrogen (pH$_2$) at $T=0$ K confined in carbon nanotubes (CNT) of different radii. The radial density profiles show a strong layering of the pH$_2$ molecules which grow, with…
A great number of the existing data for electrical transport, the Altshuler Aronov Spivak and Aharonov Bohm effects, as well as the tunneling spectra of individual carbon nanotubes can be well explained by theories of the quantum phase…
We investigate quantum effects in the mechanical properties of elastic beams on the nanoscale. Transverse quantum and thermal fluctuations and the nonlinear excitation energies are calculated for beams compressed in longitudinal direction.…
We present a multiple time step algorithm for hybrid path integral Monte Carlo simulations involving rigid linear rotors. We show how to calculate the quantum torques needed in the simulation from the rotational density matrix, for which we…
The statistical-mechanical study of the equilibrium properties of fluids, starting from the knowledge of the interparticle interaction potential, is essential to understand the role that microscopic interaction between individual particles…
Using a diffusion Monte Carlo (DMC) technique, we calculated the phase diagrams of $^4$He and H$_2$ adsorbed on a single (5,5) carbon nanotube, one of the narrowest that can be obtained experimentally. For a single monolayer, when the…
A simple 1D lattice gas model is presented, which very well describes the equilibrium and kinetic behaviors of water confined in a thin carbon nanotube found in an atomistic molecular dynamics(MD) simulation {[} Nature {\bf 414}, 188 (2001)…