相关论文: Membrane separation study for methane-hydrogen gas…
The assignment of an exact space group to the tetragonal CH$_3$NH$_3$PbI$_3$ perovskite structure is experimentally challenging and controversial in the literature. Average orientation of the methylammonium ion that gives symmetry to the…
Capillary heterogeneity is increasingly recognized as a first-order control on gas plume migration and trapping in aquifers and storage formations. We show that spatial variability in the water-methane contact angle, determined by…
We investigate general frameworks for calculating transport coefficients for quasiparticle theories at finite temperature. Hadronic transport coefficients are then computed using the linear sigma model (LSM). The bulk viscosity over entropy…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
Membranes are ubiquitous in nature with primary functions that include adaptive filtering and selective transport of chemical and molecular species. Being critical to cellular functions, they are also fundamental in many areas of science…
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…
A surface-adsorbed molecule is contacted with the tip of a scanning tunneling microscope (STM) at a pre-defined atom. On tip retraction, the molecule is peeled off the surface. During this experiment, a two-dimensional differential…
Flexible dosing and ease of swallowing are key factors when designing oral drug delivery systems for paediatric and geriatric populations. Multi-particulate oral dosage forms can offer significant benefits over conventional capsules and…
We study the responses of fluid-immersed soft hydrogel spheres that are sheared under controlled volume fractions. Slippery, deformable particles along with the density-matched interstitial fluid are sandwiched between two opposing rough…
Machine learning (ML) models for predicting gas permeability through polymers have traditionally relied on experimental data. While these models exhibit robustness within familiar chemical domains, reliability wanes when applied to new…
The thermal conductivity of solid parahydrogen crystal with methane admixtures has been measured in the temperature range 1.5 to 8 K. Solid samples were grown from the gas mixture at 13 K. Concentration of CH4 admixture molecules in the gas…
We report accurate quantum calculations of the sieving of Helium atoms by two-dimensional (2D) graphtriyne layers with a new interaction potential. Thermal rate constants and permeances in an ample temperature range are computed and…
A flexible membrane deforming its shape in time can self-propel in a viscous fluid. Alternatively, if the membrane is anchored, its deformation will lead to fluid transport. Past work in this area focused on situations where the deformation…
We present results of wavepacket simulations of scattering of an oriented methane molecule from a flat surface including all nine internal vibrations. At a translational energy up to 96 kJ/mol we find that the scattering is almost…
During the last decade, lattice-Boltzmann (LB) simulations have been improved to become an efficient tool for determining the permeability of porous media samples. However, well known improvements of the original algorithm are often not…
Structural materials are broadly used in applications such as nuclear vessels, high-temperature processes, and civil construction. Usually, during their placing and lifespan, they may present free or chemically bonded liquid phases in their…
A recent alternative for hydrogen transportation as a mixture with natural gas is blending it into natural gas pipelines. However, hydrogen embrittlement of material is a major concern for scientists and gas installation designers to avoid…
The rapid development of computational materials science powered by machine learning (ML) is gradually leading to solutions to several previously intractable scientific problems. One of the most prominent is machine learning interatomic…
Hydrogen is a crucial source of green energy and has been extensively studied for its potential usage in fuel cells. The advent of two-dimensional crystals (2DCs) has taken hydrogen research to new heights, enabling it to tunnel through…
Understandings heat transfer across a solid/liquid interface is important to develop new pathways to improve thermal management in various energy applications. One of the important questions that arises in this context is the impact of…