相关论文: Mesoscale Organization and Dynamics in Binary Ioni…
Ions in water are important in biology, from molecules to organs. Classically, ions in water are treated as ideal noninteracting particles in a perfect gas. Excess free energy of ion was zero. Mathematics was not available to deal…
Thermally excited capillary waves at fluid interfaces in binary liquid mixtures exhibit simultaneously both density and composition fluctuations. Based on a density functional theory for inhomogeneous binary liquid mixtures we derive an…
The fundamental understanding of intermolecular interactions of ionic liquids with water represents a vital extent in predicting ionic liquid properties. Intermolecular or noncovalent interactions were studied for 1,3-dimethyl imidazolium…
Ionically-conducting plastic crystals are possible candidates for solid-state electrolytes in energy-storage devices. Interestingly, the admixture of larger molecules to the most prominent molecular PC electrolyte, succinonitrile, was shown…
We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular dynamics computer simulations are employed. Our principal…
Mesoscopic density functional theory for inhomogeneous mixtures of sperical particles is developed in terms of mesoscopic volume fractions by a systematic coarse-graining procedure starting form microscopic theory. Approximate expressions…
Water exchange reactions around ionic solutes are ubiquitous in aqueous solution-phase chemistry. However, the extreme sensitivity of exchange rates to perturbations in the chemistry of an ionic solute is not well understood. We examine…
We propose a mesoscopic model of binary fluid mixtures with tunable viscosity ratio based on a two-range pseudo-potential lattice Boltzmann method, for the simulation of soft flowing systems. In addition to the short range repulsive…
The separation of substances into different phases is ubiquitous in nature and important scientifically and technologically. This phenomenon may become drastically different if the species involved, whether molecules or supramolecular…
For sufficiently short relativistic-intensity laser pulses, the disparity in time scales for electron and ion motion causes ions to behave as a fixed, neutralizing background. As the pulse duration or intensity is increased, ion motion…
The structure, thermodynamics and slow activated dynamics of the equilibrated metastable regime of glass-forming fluids remains a poorly understood problem of high theoretical and experimental interest. We apply a highly accurate…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
The mixed alkali or mixed mobile ion effect in glasses manifests itself by strong nonlinear variations of ionic transport properties upon mixing of different types of mobile ions. We develop a theory for this effect based on thermally…
Clays control carbon, water and nutrient transport in the lithosphere, promote cloud formation5 and lubricate fault slip through interactions among hydrated mineral interfaces. Clay mineral properties are difficult to model because their…
Ionic liquid ion sources are a promising technology that can be used for many applications from space propulsion to focused ion beam microetching. Ionic liquid ion sources produce ion beams by extracting single ions and metastable solvated…
Sliding of two-dimensional materials is critical for their application as solid lubricants for space, and also relevant for strain engineering and device fabrication. Dopants such as Ni surprisingly improve lubrication in MoS$_2$, despite…
We present an in-depth many-body investigation of the so-called mesoscopic molecular ions that can build-up when an ion is immersed into an atomic Bose-Einstein condensate in one dimension. To this end, we employ the Multi-Layer…
A hybrid mesoscopic multi-particle collision model is used to study diffusion-influenced reaction kinetics. The mesoscopic particle dynamics conserves mass, momentum and energy so that hydrodynamic effects are fully taken into account.…
We introduce a dissipative particle dynamics scheme for the dynamics of non-ideal fluids. Given a free-energy density that determines the thermodynamics of the system, we derive consistent conservative forces. The use of these effective,…
Ion dehydration has been hypothesized to strongly influence separation performance in membrane systems and ion transport in nanoscale channels. However, the molecular details of ion dehydration in membranes are not well understood, in…