相关论文: Mesoscale Organization and Dynamics in Binary Ioni…
The transport of scalar quantities passively advected by velocity fields with a small-scale component can be modeled at meso-scale level by means of an effective drift and an effective diffusivity, which can be determined by means of…
An extended Designed regression analysis of experimental data on density and refractive indices of several classes of ionic liquids yielded statistically averaged atomic volumes and polarizabilities of the constituting atoms. These values…
Self-assembly in natural and synthetic molecular systems can create complex aggregates or materials whose properties and functionality rises from their internal structure and molecular arrangement. The key microscopic features that control…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
The velocity of dislocations is derived analytically to incorporate and predict the intriguing effects induced by the preferential solute segregation and Cottrell atmospheres in both two-dimensional and three-dimensional binary systems of…
Achieving deterministic control over the properties of low-dimensional materials with nanoscale precision is a long-sought goal. Mastering this capability has a transformative impact on the design of multifunctional electrical and optical…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
Using molecular dynamics simulations and methods of importance sampling, we study the thermodynamics and dynamics of sodium chloride in the aqueous premelting layer formed spontaneously at the interface between ice and its vapor. We uncover…
Solvation of ions is ubiquitous on our planet. Solvated ions have a profound effect on the behavior of ionic solutions, which is crucial in nature and technology. Experimentally, ions have been classified into "structure makers" or…
We develop a simulation method which allows us to calculate the critical micelle concentrations for ionic surfactants in the presence of different salts. The results are in good agreement with the experimental data. The simulations are…
We describe how improvements in methodology and instrumentation for meV-resolved inelastic x-ray scattering (IXS), coupled with a fresh examination of older theory, allow identification of interaction between the quasi-elastic and acoustic…
The self-assembling behaviour of ionic liquids in aqueous solution is important for understanding their physicochemical properties and for their industrial applications. While the influence of ionic liquids on surfactant micellization has…
Transport of ions in molecular-scale confined spaces is central to all aspects of life and technology: into a crack, it may break steel within days; through a membrane separator, it determines the efficiency of electrochemical energy…
The dynamical behavior of matter wave solitons of two-component Bose-Einstein condensates (BEC) in combined linear and nonlinear optical lattices (OLs) is investigated. In particular, the dependence of the frequency of the oscillating…
This paper is concerned with the dynamics of a binary mixture of rod--like, repulsive colloidal particles driven out of equilibrium by means of a steady shear flow (Couette geometry). To this end we first derive, starting from a microscopic…
Using dielectric spectroscopy and differential scanning calorimetry, we have performed a detailed investigation of the influence of water uptake on the translational and reorientational glassy dynamics in the typical ionic liquid…
A binary mixture of particles interacting with spherically-symmetric potentials leading to microsegregation is studied by theory and molecular dynamics (MD) simulations. We consider spherical particles with equal diameters and volume…
Soft materials (e.g., enveloped viruses, liposomes, membranes and supercooled liquids) simultaneously deform or display collective behaviors, while undergoing atomic scale vibrations and collisions. While the multiple space-time character…
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…
Ionic liquid crystals (ILCs) are anisotropic mesogenic molecules which carry charges and therefore combine properties of liquid crystals, e.g., the formation of mesophases, and of ionic liquids, such as low melting temperatures and tiny…