Related papers: Mg impurity in helium droplets
Highly size-asymmetrical fluid mixtures arise in a variety of physical contexts, notably in suspensions of colloidal particles to which much smaller particles have been added in the form of polymers or nanoparticles. Conventional schemes…
This paper presents an analysis of the motion of an impurity ion in a nanometer scale $^4$He cluster. Due to induction forces, ions are strongly localized near the center of the cluster, with a root mean squared thermal displacements of…
The structural and dynamical properties of OCS molecules solvated in Helium clusters are studied using reptation quantum Monte Carlo, for cluster sizes n=3-20 He atoms. Computer simulations allow us to establish a relation between the…
The liquid-solid diffusion couple technique, supported by phenomenological analysis and nano-indentation tests, is proposed on account of the relatively low melting points of Mg to explore the diffusion mobility and creep deformation. The…
We present a quantum Monte Carlo study of the structure and energetics of silver doped helium clusters AgHe$_n$ for $n$ up to 100. Our simulations show the first solvation shell of the Ag atom to be composed by roughly 20 He atoms, and to…
The superfluid response of nanoscale size quasi-2D He-4 droplets adsorbed on a graphite substrate is investigated by computer simulations. It is found that clusters comprising as few as 7 atoms are stable at temperatures lower than < 0.15…
We study lithium systems over a range of number of atoms, e.g., atomic anion, dimer, metallic cluster, and body-centered cubic crystal by the diffusion Monte Carlo method. The calculations include both core and valence electrons in order to…
The reaction of alkali (Na, Cs) clusters with water clusters embedded in helium nanodroplets is studied using femtosecond photo-ionization as well as electron impact ionization. Unlike Na clusters, Cs clusters are found to completely react…
The local order around alkali (Li$^+$ and Na$^+$) and alkaline-eath (Be$^+$, Mg$^+$ and Ca$^+$) ions in $^4$He clusters has been studied using ground-state path integral Monte Carlo calculations. We apply a criterion based on multipole…
Heteropolymer gels can be engineered to release specific molecules into or absorb molecules from a surrounding solution. This remarkable ability is the basis for developing gel applications in extensive areas such as drug delivery, waste…
A quantum Monte Carlo approach, considering all the corrugation effects, was used to calculate the complete phase diagram of the second $^3$He layer adsorbed on graphite. We found that a first-layer triangular solid was in equilibrium with…
Quantum Monte Carlo simulations at zero temperature of an ensemble of He-3 atoms adsorbed on Mg and Alkali substrates yield strong evidence of a thermodynamically stable liquid He-3 monolayer on all Alkali substrates, with the possible…
In this paper, we study a two-dimensional model for the growth of molecular clusters in superfluid helium at low temperature. In the model, particles of diameter a follow random ballistic moves of length \delta = a-256a. Upon attachment on…
We develop a model for the metal enrichment of the intracluster medium (ICM) that combines a cosmological non-radiative hydrodynamical N-Body/SPH simulation of a cluster of galaxies, and a semi-analytic model of galaxy formation. The novel…
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…
We used a quantum Monte Carlo method to study the magnetic impurity adatoms on graphene. We found that by tuning the chemical potential we could switch the values of the impurity's local magnet moment between relatively large and small…
We have used diffusion Monte Carlo (DMC) simulations to calculate the energy barrier for H$_2$ dissociation on the Mg(0001) surface. The calculations employ pseudopotentials and systematically improvable B-spline basis sets to expand the…
We report on the first quantum Monte Carlo calculations of helium isotopes with fully propagated theoretical uncertainties from the interaction to the many-body observables. To achieve this, we build emulators for solutions to the Faddeev…
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…
The $1s^2->1s2p(^1P)$ excitation in confined and compressed helium atoms in either the bulk material or encapsulated in a bubble is shifted to energies higher than that in the free atom. For bulk helium, the energy shifts predicted from…