Related papers: Ion Pair Dissociation Dynamics in an Aqueous Preme…
Ionic liquids are promising candidates for electrolytes in energy-storage systems. We demonstrate that mixing two ionic liquids allows to precisely tune their physical properties, like the dc conductivity. Moreover, these mixtures enable…
Water ice's remarkable properties make it an important material across a range of disciplines. The combination of covalent and hydrogen bonds form a long-range lattice of oxygens, which hosts a disordered yet correlated hydrogen network. We…
Functionalization of nanoporous metallic materials enables the tailoring of surface chemistry and morphology in nanostructured materials, optimising their performance for electrocatalytic and sensor applications. Liquid phase chemical…
We have studied, using molecular dynamics simulations, the pressure-induced melting in a monolayer of soft repulsive spherocylinders whose centers of mass are constrained to move on the surface of a sphere. We show that the orientational…
The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature,…
Room temperature ionic liquids are attractive to numerous applications and particularly, to renewable energy devices. As solvent free electrolytes, they demonstrate a paramount connection between the material morphology and Coulombic…
Diffusion of ions due to temperature gradients (known as thermal diffusion) in charged nanochannels is of interest in several engineering fields, including energy recovery and environmental protection. This paper presents a fundamental…
The addition of enough non-adsorbing polymer to an otherwise stable colloidal suspension gives rise to a variety of phase behavior and kinetic arrest due to the depletion attraction induced between the colloids by the polymers. We report a…
Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…
Ion transport in highly-confined space is important to various applications, such as biosensing and seawater desalination with nanopores. All-atom molecular dynamics simulations are conducted to investigate the transport of Na$^+$ and…
The sliding motion of aqueous droplets on hydrohobic surfaces leads to charge separation at the trailing edge, with implications from triple-line friction to hydrovoltaic energy generation. Charges deposited on the solid surface have been…
Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…
The premelting plays an important role in ice growth, but there is a significant gap in our knowledge between the atomistic premelting surface structure and the macroscopic growth mechanism. In this work, using large-scale molecular…
We analyze the displacements of the particles of a glass-forming molecular liquid perpendicular to a confining solid surface, using extensive molecular dynamics simulations with atomistic models. In the vicinity of an attractive surface,…
We investigate dynamical heterogeneities in the collective relaxation of a concentrated microgel system, for which the packing fraction can be conveniently varied by changing the temperature. The packing fraction dependent mechanical…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
Convective flows coupled with solidification or melting in water bodies play a major role in shaping geophysical landscapes. Particularly in relation to the global climate warming scenario, it is essential to be able to accurately quantify…
Experimental measurements of interactions in ionic liquids and concentrated electrolytes over the past decade or so have revealed simultaneous monotonic and oscillatory decay modes. These observations have been hard to interpret using…
We apply a phenomenological theory of polar liquids to calculate the interaction energy between two plane surfaces at nm-distances. We show that depending on the properties of the surface-liquid interfaces, the interacting surfaces induce…
Molecules at the air-water interface often form inhomogeneous layers in which domains of different densities are separated by sharp interfaces. Complex interfacial pattern formation may occur through the competition of short- and long-range…