Related papers: Quantum Fluids in Nanotubes: a Quantum Monte Carlo…
We report results of diffusion Monte Carlo calculations for both $^4$He absorbed in a narrow single walled carbon nanotube (R = 3.42 \AA) and strictly one dimensional $^4$He. Inside the tube, the binding energy of liquid $^4$He is…
We present diffusion Monte Carlo calculations of D$_2$ adsorbed inside a narrow carbon nanotube. The 1D D$_2$ equation of state is reported, and the one-dimensional character of the adsorbed D$_2$ is analyzed. The isotopic dependence of 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…
Grand canonical Monte Carlo simulations have been performed to determine the adsorption behavior of Ar and Kr atoms on the exterior surface of a rope (bundle) consisting of many carbon nanotubes. The computed adsorption isotherms reveal…
We have studied molecular hydrogen in a pure 1D geometry and inside a narrow carbon nanotube by means of the diffusion Monte Carlo method. The one-dimensionality of H2 in the nanotube is well maintained in a large density range, this system…
We describe calculations of the properties of quantum fluids inside nanotubes of various sizes. Very small radius ($R$) pores confine the gases to a line, so that a one-dimensional (1D) approximation is applicable; the low temperature…
Adsorption properties of several gases (Ne, CH4, Ar, Xe) on the external surface of a carbon nanotube bundle are investigated. Calculations are performed at low coverage and variable temperature, and for some temperatures as a function of…
The thermodynamics of adsorption of light alkanes and alkenes (CH4, C2H6, C2H4, C3H8, and C3H6) in single-walled carbon nanotube bundles is studied by configurational-bias grand canonical Monte Carlo simulation. The bundles consist of…
We explore the equations of state and other properties of various quantum fluids (3He, 4He, their mixtures, and H_2) confined within individual carbon nanotubes. Above a threshold number of particles, N_a, the fluid density near the axis…
Newly discovered carbon nanotubes provide an environment in which small atoms move relatively freely. An assembly of such atoms provides a realization of a quasi-one dimensional system which is an ideal testing ground for concepts and…
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…
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…
The behavior of quantum fluids (4He and H2) within nanopores is explored in various regimes, using several different methods. A focus is the evolution of each fluid's behavior as pore radius R is increased. Results are derived with the path…
Diffusion Monte Carlo calculations on the adsorption of $^4$He in open-ended single walled (10,10) nanotubes are presented. We have found a first order phase transition separating a low density liquid phase in which all $^4$He atoms are…
We show how lattice Quantum Monte Carlo can be applied to the electronic properties of carbon nanotubes in the presence of strong electron-electron correlations. We employ the path-integral formalism and use methods developed within the…
We use exact Quantum Monte Carlo techniques to study the properties of quantum droplets in two-component bosonic mixtures with contact interactions in one spatial dimension. We systematically study the surface tension, the density profile…
The equilibrium density of fluids under nanoconfinement can differ substantially from their bulk density. Using a mean-field approach to describe the energetic landscape near the carbon nanotube (CNT) wall, we obtain analytical results…
We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of…
Model calculations are presented which predict whether or not an arbitrary gas experiences significant absorption within carbon nanotubes and/or bundles of nanotubes. The potentials used in these calculations assume a conventional form,…
Low temperature structural and superfluid properties of $^4$He confined in cylindrical nanopores are theoretically investigated by means of first principle Quantum Monte Carlo (QMC) simulations. We vary the density of $^4$He inside the…