相关论文: Polymerization of sodium-doped liquid nitrogen und…
Polycrystalline Sr1-xNdxFeAsF samples were prepared at various Nd-doping levels using both a stoichiometric mixture of the starting materials and in slight excess amounts of FeAs. Susceptibility and resistivity of the samples were studied…
Introduction of polarizability in classical molecular simulations holds the promise to increase accuracy as well as prediction power to computer modeling. To introduce polarizability in a straight-forward way one strategy is based on Drude…
We develop an explicit second order staggered finite difference discretization scheme for simulating the transport of highly heterogeneous gas mixtures through pipeline networks. This study is motivated by the proposed blending of hydrogen…
In this study, using first-principles calculations, we investigate the behavior of electrons at the SiC/SiO$_2$ interface when nitrogen is introduced as a dopant within a few nm of the SiC surface. When a highly doped nitrogen layer…
A model binary hybrid system composed of a randomly distributed rare-earth ferromagnetic (Gd) part embedded in an s-wave superconducting (Nb) matrix is being manufactured to study the interplay between competing superconducting and…
Organic thermoelectrics are attractive for the fabrication of flexible and cost-effective thermoelectric generators (TEGs) for waste heat recovery, in particular by exploiting large-area printing of polymer conductors. Efficient TEGs…
When fluids are confined in nanopores, many of their properties deviate from bulk. These include bulk modulus, or compressibility, which determines the mechanical properties of fluid-saturated porous solids. Such properties are of…
The injection of hydrogen into the natural-gas grid is an alternative during the process of a gradual decarbonization of the heat and power supply. When dealing with hydrogen-enriched natural gas mixtures, the performance of the reference…
High pressure behaviour of liquid GeO2 is investigated by means of molecular dynamics simulations in the pressure range 0-20 GPa and at various temperatures. In agreement with the recent experiments (PRL, 92, 155506, 2004), Ge-O…
While Si is an effective insertion type anode for Li-ion batteries, crystalline Si has been shown to be unsuitable for Na and Mg storage due, in particular, to insufficient binding strength. It has recently been reported that Si nanowires…
We introduce a combined Restrained MD/Parallel Tempering approach to study the difference in free energy as a function of a set of collective variables between two states in presence of unknown slow degrees of freedom. We applied this…
Catalyst-free vertically aligned graphene nanoflakes possessing a large amount of high density edge planes were functionalized using nitrogen species in a low energy N+ ion bombardment process to achieve pyridinic, cyanide and nitrogen…
Thermal, magnetic and transport measurements are reported on CePd_{2-x}Ni_xAl_3 in the 0<= x <= 1 range, including the effect of pressure (p) and magnetic field on some selected samples. The low temperature results indicate that long range…
The phase behavior of poly (N-isopropylacrylamide) nanoparticles dispersed in aqueous medium is investigated as a function of temperature using static and dynamic light scattering techniques. The diameter, d of the particles, as determined…
Molecular nitrogen exhibits remarkable structural diversity near the polymeric transition, where multiple phases are metastable. Here, we report two new molecular phases. The first, $t\zeta$-N$_2$, is a polytype of monoclinic $C2/c$…
Molecular Dynamics simulations of a coarse-grained bead-spring model of flexible macromolecules tethered with one end to the surface of a cylindrical pore are presented. Chain length $N$ and grafting density $\sigma$ are varied over a wide…
Based on first principles density functional theory calculations we explored energetics of oxygen reduction reaction over pristine and nitrogen-doped graphene with different amounts of nitrogen doping. The process of oxygen reduction…
If superconductivity is induced in the metallic surface states of topological insulators via proximity, Majorana modes will be trapped on the vortex cores. The same effects hold for doped topological insulators which become bulk s-wave…
We present a comparative ab initio study of Li, Na, and Mg storage in tin, including phononic effects and phase competition between alpha and beta Sn. Mg doping at low concentration is found to stabilize the beta phase. On the contrary, Li…
We report direct experimental evidence of antiferroelectric to paraelectric phase transition under pressure in NaNbO3 using neutron diffraction at room temperature. The paraelectric phase is found to stabilize above 8 GPa and its crystal…