Rahul Soni, Nathan S. Nichols, Sutirtha Paul, Garfield Warren, Paul Sokol and Adrian Del Maestro
Motivated by recent efforts to realize low-dimensional superfluid helium in rare-gas-preplated nanoporous media, we develop a microscopic approach for constructing the effective confinement potential inside MCM-41 nanopores. Focusing on monolayer argon preplating of MCM-41, we combine grand canonical Monte Carlo adsorption simulations, molecular dynamics, and comparison with experimental observables to resolve the pore environment at the atomic scale. Helium test-particle insertion calculations show that the argon monolayer screens the strongly corrugated silica surface and shifts the helium potential minimum to an annular region inside the pore. The resulting confinement is dominated by a smooth radial potential that can be represented by an effective cylindrical model, while residual angular corrugation from the atomistic preplated layer can be modeled via a Gaussian process surrogate model. The resulting atomistic confinement potential can be used as input for further quantum many-body studies of low-dimensional superfluid helium.
This repository includes links, code, scripts, and data to generate the figures in a paper.
The data in this project was generated via LAMMPS. Processed data is included in the data directory.
This work was performed with support from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award Number DE-SC0024333. Nathan S. Nichols was supported by the Office of Science, U.S. Department of Energy, under contract DE-AC02-06CH11357.
