相关论文: Structural properties of various sodium thiogerman…
We present a theoretical description of femtosecond laser induced dynamics of the hydrogen molecule and of singly ionised sodium dimers, based on a real-space, real-time, implementation of time-dependent density functional theory (TDDFT).…
The crystal structures of potassium and cesium bistrifluoroacetates were determined at room temperature and at 20 K and 14 K, respectively, with the single crystal neutron diffraction technique. The crystals belong to the I2/a and A2/a…
We compare the predictions of the dynamic structure factor (DSF) of ambient polycrystalline aluminium from time-dependent density functional theory (TDDFT) in the pair continuum regime to recent ultrahigh resolution x-ray Thomson scattering…
In this work we study the tertiary structure of ionic surfactants when the pH in the system is modified using electrostatic dissipative particle dynamics simulations (DPD). The dependence with pH and kind of surfactant is presented. Our…
Polymer-grafted nanoparticles are versatile building blocks that self-assemble into a rich diversity of mesostructures. Coarse-grained molecular simulations have commonly accompanied experiments by resolving structure formation pathways and…
The presence of dynamical heterogeneities, i.e. nanometer-scale regions containing molecules rearranging cooperatively at very different rates compared to the bulk, is increasingly being recognized as crucial in our understanding of the…
Solid solutions of SiO2 and B2O3 in Li2O 2SiO2 are synthesized and characterized for the first time. Their structure and crystallization mechanisms are investigated employing a combination of simulations at the density functional theory…
Time-dependent density-functional theory (TDDFT) is a central tool for studying the dynamical electronic structure of molecules and solids, yet aspects of its mathematical foundations remain insufficiently understood. In this work, we…
An exact analytical expression for the static structure factor $S(k)$ in disordered materials is derived from Fourier transformed neighbor distribution decompositions in real space, and permits to reconstruct the function $S(k)$ in an…
We use inelastic neutron scattering and molecular dynamics simulation to investigate the interplay between the structure and the fast sodium ion diffusion in various sodium silicates. With increasing temperature and decreasing density the…
Classical molecular dynamics simulations are used to study the structure of densified germanium dioxide ($GeO_2$). It is found that the coordination number of germanium changes with increasing density (pressure) while pressure released…
Strongly confined NaVO$^+$ segregation and its thermo-responsive functionality at the interface between simple sputter-deposited amorphous vanadium oxide thin films and soda-lime glass was substantiated in the present study by in-situ…
The enhancement of surface diffusion (DS) over the bulk (DV) in metallic glasses (MGs) is well documented and likely to strongly influence the properties of glasses grown by vapor deposition. Here, we use classical molecular dynamics…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
Lithium disilicate glasses and glass-ceramics are good potential candidates for biomedical applications and solid-state batteries, and serve as models of nucleation and crystal growth. Moreover, these glasses exhibit a phase separation that…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
Using molecular dynamics simulations with embedded atom model potential, we study structural evolution of ${\rm Cu_{64.5}Zr_{35.5}}$ alloy during the cooling in a wide range of cooling rates $\gamma\in(1.5\cdot 10^{9},10^{13})$ K/s.…
Metallic glasses have so far attracted considerable attention for their applications as bulk materials. However, new physics and applications often emerge by dimensional reduction from three dimension (3D) to two dimension (2D). Here, we…
Optical properties of a series of Gd2O3 doped sodium zinc tellurite [xGd2O3-(0.8-x) TeO2-0.1Na2O-0.1ZnO] glasses prepared by conventional melt quenching method have been studied. UV-Vis spectrophotometer was used in the integrating sphere…
We characterise the structural properties of the quasi-liquid layer (QLL) at two low-index ice surfaces in the presence of sodium chloride (Na$^+/$Cl$^-$) ions by molecular dynamics simulations. We find that the presence of a high surface…