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We use molecular dynamics simulations to investigate the displacement of a simple butterfly-like molecular motor inside nanopores of various radii filled with a viscous medium. The medium is modeled with a versatile potential that may be…
In recent years the problem of correct description of quantum fluids in the confined geometry at nanoscale length has emerged. It has been recognized that the quantum fluids at these circumstances can be considered as a new state of quantum…
We conduct a comprehensive set of tests of performance of surface coils used for nuclear magnetic resonance (NMR) study of quasi 2-dimensional samples. We report ${^{115} \rm{In}}$ and ${^{31} \rm{P}}$ NMR measurements on InP,…
A priori tests of turbulence models for the compressible Reynolds-Averaged Navier--Stokes (RANS) are performed by using Direct Numerical Simulations (DNS) data of zero-pressure-gradient flat-plate turbulent boundary layers. The DNS database…
We introduce an algorithmic framework based on tensor networks for computing fluid flows around immersed objects in curvilinear coordinates. We show that the tensor network simulations can be carried out solely using highly compressed…
During recent years, dynamical decoupling (DD) has gained relevance as a tool for manipulating quantum systems and extracting information from them. This is particularly relevant for spins involved in nuclear magnetic resonance (NMR), where…
Simulation of fluid flow in porous media has many applications, from the micro-scale (cell membranes, filters, rocks) to macro-scale (groundwater, hydrocarbon reservoirs, and geothermal) and beyond. Direct simulation of flow in porous media…
Nuclear magnetic resonance (NMR) provides local, bulk information about the electronic properties of materials, and it has been influential for theory of high-temperature superconducting cuprates. Importantly, NMR found early that nuclear…
Nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI) are well-established techniques that provide valuable information in a diverse set of disciplines but are currently limited to macroscopic sample volumes. Here we…
Nuclear Magnetic Resonance (NMR) spectroscopy is a central characterization method for molecular structure elucidation, yet interpreting NMR spectra to deduce molecular structures remains challenging due to the complexity of spectral data…
The algebraic reformulation of molecular Quantum Electrodynamics (mQED) at finite temperatures is applied to Nuclear Magnetic Resonance (NMR) in order to provide a foundation for the reconstruction of much more detailed molecular…
This paper describes three-dimensional numerical simulations and Radio Frequency (RF) measurements of wave propagation in microwave-heated magnetized plasmas of ion sources. Full-wave solution of Maxwell's equations has been addressed…
Polarized neutron reflectometry (PNR) have developed theoretically and experimentally in the past decades. In order to resolve the phase problem in neutron reflectometry, several simulation methods have been proposed such as reference layer…
The flow of incompressible fluids through porous media plays a crucial role in many technological applications such as enhanced oil recovery and geological carbon-dioxide sequestration. The flow within numerous natural and synthetic porous…
The two-phase oil-water flow in natural fractured reservoirs and its numerical methods are introduced in this paper, where the fracture is modeled by the dual porosity method. Efficient numerical method, including the finite difference…
Pore-resolved direct numerical simulations of turbulent open channel flow are performed comparing the structure and dynamics of turbulence over impermeable rough and smooth walls to a porous sediment bed at permeability Reynolds number…
After initial proof-of-principle demonstrations, optically pumped nitrogen-vacancy (NV) centres in diamond have been proposed as a non-invasive platform to achieve hyperpolarisation of nuclear spins in molecular samples over macroscopic…
Adsorption of water vapor in nanoporous carbons is rather complex due to an interplay between the pore structure and surface chemistry of these materials. Deciphering the mechanism of adsorption requires the knowledge of the spatial…
The development of porous polymeric membranes remains a labor-intensive process, often requiring extensive trial and error to identify optimal fabrication parameters. In this study, we present a fully automated platform for membrane…
The local flow field and seepage induced drag obtained from Pore Network Models (PNM) is compared to Immersed Boundary Method (IBM) simulations, for a range of linear graded and bimodal samples. PNM were generated using a weighted Delaunay…