相关论文: Microstructures and Dynamics of Tetraalkylphosphon…
Molecular dynamics simulations are performed to study the lithium jumps in LiPO3 glass. In particular, we calculate higher-order correlation functions that probe the positions of single lithium ions at several times. Three-time correlation…
The plasma of the lower solar atmosphere consists of mostly neutral particles, whereas the upper solar atmosphere is mostly ionised particles and electrons. A shock that propagates upwards in the solar atmosphere therefore undergoes a…
The $\alpha$ polymorph of V$_2$O$_5$ is one of the few known cathodes capable of reversibly intercalating multivalent ions such as Mg, Ca, Zn and Al, but suffers from sluggish diffusion kinetics. The role of H$_2$O within the electrolyte…
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
We report the formation of colloidal complexes resulting from the electrostatic co-assembly between anionic surfactants and cationic polyelectrolytes or block copolymers. Combining light and x-ray scattering experiments with cryogenic…
Fluctuations of the interface between coexisting colloidal fluid phases have been measured with confocal microscopy. Due to a very low surface tension, the thermal motions of the interface are so slow, that a record can be made of the…
We recently proposed a high-pressure and high-temperature P-62m-symmetry polymorph for CaF2 on the basis of ab-initio random structure searching and density-functional theory calculations [Phys. Rev. B 95, 054118 (2017)]. We revisit this…
We theoretically study the polarizability and the interactions of neutral complexes consisting of a semi-flexible polyelectrolyte adsorbed onto an oppositely charged spherical colloid. In the systems we studied, the bending energy of the…
The pressure dependence of a large number of phonon modes in CaFe2As2 with energies covering the full range of the phonon spectrum has been studied using inelastic x-ray and neutron scattering. The observed phonon frequency changes are in…
In their article, Zhang et al. [Phys. Rev. B 86, 024516 (2012)] present a remarkable result for A$_x$(S)$_y$TiNCl compounds ($\alpha$-phase TiNCl partially intercalated with alkali A and optionally co-intercalated molecular species S),…
The transient electric current of surfactants dissolved in a nonpolar solvent is investigated both experimentally and theoretically in the parallel-plate geometry. Due to a low concentration of free charges the cell can be completely…
Context: Supersonic nonthermal motions in molecular clouds are often interpreted as long-lived magnetohydrodynamic (MHD) waves. The propagation and amplitude of these waves is affected by local physical characteristics, most importantly the…
Polar discontinuities and structural changes at oxide interfaces can give rise to a large variety of electronic and ionic phenomena. Related effects have been intensively studied in epitaxial systems, including ferroelectric domain walls…
Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of…
Lead halide hybrid perovskites consist of an inorganic framework hosting a molecular cation located in the interstitial space. These compounds have been extensively studied as they have been identified as promising materials for…
In situ electrochemical dilatometry was used to study, for the first time, the expansion behavior of a porous carbon electrode in a pure ionic liquid, 1-ethyl-3-methyl-imidazolium-tetrafluoroborate. For a single electrode, an applied…
The surface coating of cathodes using insulator films has proven to be a promising method for high-voltage cathode stabilization in Li-ion batteries. However, there is still substantial uncertainty about how these films function,…
The combination of large spontaneous polarization and fluidity makes the newly discovered ferroelectric nematic liquid crystalline phase (NF) responsive to electric fields in ways that have no counterpart in other materials. We probe this…
We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized…