相关论文: The Structure of Molten FLiNaK
The bipartite entanglement is comprehensively investigated in the mononuclear molecular complex (Et3NH)[Ni(hfac)2L]L, where HL denotes 2-(2-hydroxy-3-methoxy-5-nitrophenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-3-oxide-1-oxyl and…
By means of particle simulations of the equations of motion for ions interacting among themselves under the influence of newly discovered Shukla-Eliasson attractive force (SEAF) in a dense quantum plasma, we demonstrate that the SEAF can…
It has been roughly three decades since laser cooling techniques produced ultracold atoms, leading to rapid advances in a vast array of fields. Unfortunately laser cooling has not yet been extended to molecules because of their complex…
The temperature dependence of structural properties for infinitely long gold nanowires is studied. The molecular dynamics simulation method and the embedded-atom potential are used. The wires constructed at T=0 K with a face-centered cubic…
Recent experiments have shown that chemical ordering in NiCr alloys can significantly accelerate corrosion in molten salt environments. However, the underlying mechanisms remain poorly understood. Using reactive molecular dynamics and…
Understanding the substructure of atomic nuclei, particularly the clustering of nucleons inside them, is essential for comprehending nuclear dynamics. Various cluster configurations can emerge depending on excitation energy, the number and…
We present a new model of warm dense matter that represents an intermediate approach between the relative simplicity of ''one-ion'' average atom models and the more realistic but computationally expensive ab initio simulation methods.…
In this work, we report the results from molecular dynamics simulations of lithium salt-ionic liquid electrolytes (ILEs) based either on the symmetric bis[(trifluoromethyl)sulfonyl]imide ($\text{TFSI}^-$) anion or its asymmetric analog…
The amorphous aluminium silicate (Al2O3)2(SiO2) [AS2] is investigated by means of large scale molecular dynamics computer simulations. We consider fully equilibrated melts in the temperature range 6100K >= T >= 2300K as well as glass…
Recent experiments at RHIC and theoretical considerations indicate that the quark-gluon plasma, present in the fireball of relativistic heavy-ion collisions, might be in a liquid phase. The liquid state can be identified by characteristic…
Collinear configurations of the helium-like atomic systems, relevant, e.g., for the quasifree mechanism of the double photoionization of helium, are studied, parameterized by the single scalar parameter $-1\leq \lambda\leq1$ ("collinear…
We aim to investigate relationships between select processing parameters or inputs (composition, temperature, annealing time) and two structural parameters, specifically, the mean radius and volume fraction of the Fe$_3$Si nanocrystals. To…
We study the nuclear structure function $F_2^A$ and its logarithmic derivative in the high energy limit (small $x$ region) using the Color Glass Condensate formalism. In this limit the structure function $F_2$ depends on the quark…
The evolution of the nuclear and magnetic structures of TlFe$_{1.6}$Se$_2$ was determined in the temperature range of 5-450\,K using single crystal neutron diffraction. The Fe layers in these materials develop a corrugation in the…
Ionic liquids are a special category of molten salts with melting points near ambient temperatures or by convention below 100 C. Owing to their numerous valuable physicochemical properties as bulk liquids, solvents, at surfaces and in…
Highly concentrated aqueous lithium chloride solutions were investigated by classical molecular dynamics (MD) and reverse Monte Carlo (RMC) simulations. At first MD calculations were carried out applying twenty-nine combinations of…
Lattice dynamics and molecular dynamics studies of the oxides UO2 and Li2O in their normal as well as superionic phase are reported. Lattice dynamics calculations have been carried out using a shell model in the quasiharmonic approximation.…
We use neutron scattering to study the spin and lattice structures of single crystal and powder samples of Na$_{1-\delta}$FeAs ($T_c = 23$ K). On cooling from room temperature, the system goes through a series of phase transitions: first…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
In Starrett and Saumon [Phys. Rev. E 87, 013104 (2013)] a model for the calculation of electronic and ionic structures of warm and hot dense matter was described and validated. In that model the electronic structure of one "atom" in a…