Constraint-based analysis of a physics-guided kinetic energy density expansion

An approach guided by physical consistency in determining the general forms of D-dimensional kinetic energy density functionals (KEDF) has been demonstrated previously, producing an expansion which contains the majority of the known one-point KEDF forms. It has also been shown that any noninteracting KEDF must necessarily have a homogeneity degree of 2 in coordinate scaling, and that the ratio of the collective KED to electron density must approach the ionization energy as $r\to \infty$. This article demonstrates that the scaling condition is already satisfied in the general expansion despite not being conceived with the scaling as a constraint, and that the second condition places a restriction on the expansion terms of the KED. The discussion is extended as well for some known KEDs for comparison.     

Continuous organelle separation in an insulator-based dielectrophoretic device

Heterogeneity in organelle size has been associated with devastating human maladies such as neurodegenerative diseases or cancer. Therefore, assessing the size-based subpopulation of organelles is imperative to understand the biomolecular foundations of these diseases. Here, we demonstrated a ratchet migration mechanism using insulator-based dielectrophoresis in conjunction with a continuous flow component that allows the size-based separation of submicrometer particles. The ratchet mechanism was realized in a microfluidic device exhibiting an array of insulating posts, tailoring electrokinetic and dielectrophoretic transport. A numerical model was developed to elucidate the particle migration and the size-based separation in various conditions. Experimentally, the size-based separation of a mixture of polystyrene beads (0.28 and 0.87 $\mu$m) was accomplished demonstrating good agreement with the numerical model. Furthermore, the size-based separation of mitochondria was investigated using a mitochondria mixture isolated from HepG2 cells and HepG2 cells carrying the gene Mfn-1 knocked out, indicating distinct size-related migration behavior. With the presented continuous flow separation device, larger amounts of fractionated organelles can be collected in the future allowing access to the biomolecular signature of mitochondria subpopulations differing in size.     

Hydrogen storage in SiC,GeC, and SnC nanocones functionalized with nickel,Density Functional Theory—Study

Hydrogen is regarded as one of the most potential sustainable energy sources in the future. Applications include transportation. Still, the event of materials for its storage is difficult notably as a fuel in vehicular transport. Nanocones are a promising hydrogen storage material. Silicon, germanium, and tin carbide nanocones have recently been proposed as promising hydrogen storage materials. In the present study, we have investigated the hydrogen storage capacity of $\mathrm{SiC},\mathrm{GeC},$ and $\mathrm{SnC}$ nanocones functionalized with Ni. The functionalized Ni atom are found to be adsorbed on $\text{SiCNC},\text{GeCNC},$ and $\text{SnCNC}$ with an adsorption energy of −5.56, −6.70, and −4.25 eV. The functionalized $\text{SiCNC},\text{GeCNC}$, and $\text{SnCNC}$ bind up to seven, six and four molecules of hydrogen with the adsorption energy of (−0.34, −0.35, and −0.26 eV) and an average desorption temperature of around 434, 447, and 332 K (ideal for fuel cell applications). The SiC, GeC, and SnC nanocones systems exhibit a maximum gravimetric storage capacity of 12.51, 7.78, and 4.08 wt%. We suggested that Ni SiCNC and Ni GeCNC systems can act as potential H₂ storage device materials because of their higher H₂ uptake capacity as well as their stronger interaction with adsorbed hydrogen molecules than Ni SnCNC systems. The hydrogen storage reactions are characterized in terms of the charge transfer, the partial density of states, the frontier orbital band gaps, and isosurface plots. And electrophilicity are calculated for the functionalized and hydrogenated $\mathrm{SiC},\mathrm{GeC},$ and $\mathrm{SnC}$ nanocones.