相关论文: Ionic Clusters vs. Shear Viscosity in Aqueous Amin…
We describe a high-resolution, high-bandwidth technique for determining the local viscoelasticity of soft materials such as polymer gels. Loss and storage shear moduli are determined from the power spectra of thermal fluctuations of…
The structural properties of L-alanine amino acid in aqueous solution and in crystalline phase have been studied by means of density-functional electronic-structure and molecular dynamics simulations. The solvated zwitterionic structure of…
Results of systematic molecular dynamics studies of ethanol-water mixtures, over the entire concentration range, were reported previously to agree with experimental X-ray diffraction data. These simulated systems are analyzed in this work…
(Abridged) Ideal hydrodynamic models of the intracluster medium (ICM) in the core regions of galaxy clusters fail to explain both the observed temperature structure of this gas, and the observed morphology of radio-galaxy/ICM interactions.…
We demonstrate the application of implanted-ion $\beta$-detected NMR as a probe of ionic liquid molecular dynamics through the measurement of $^8$Li spin-lattice relaxation (SLR) and resonance in 1-ethyl-3-methylimidazolium acetate. The…
In this paper we study the main surface characteristics which control the foamability of solutions of various surfactants. Experiments with anionic, cationic and nonionic surfactants with different head groups and chain lengths are…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
We investigate the intrinsic behavior of ionic liquids under shear flow, using a coarse-grained model of C4mim-PF6 as a prototypical example. The importance of long-ranged electrostatics is assessed as a function of shear rate by comparing…
We study the rheology of a two-fluid emulsion in semi-concentrated conditions; the solute is Newtonian while the solvent an inelastic power law fluid. The problem at hand is tackled by means of direct numerical simulations using the volume…
The solvation of Al and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate aluminum ion formed a stable complex in the finite temperature cluster simulation of…
An inelastic X-ray scattering experiment has been performed in liquid aluminum with the purpose of studying the collective excitations at wavevectors below the first sharp diffraction peak. The high instrumental resolution (up to 1.5 meV)…
Polyelectrolyte multilayers (PEM) in combination with good electrolyte solvents, e.g., ionic liquids (ILs) are potential candidates for the new generation of electrochemical separators. Swelling PEM with aqueous IL solutions is one way to…
Ambient condition linear amines, from propylamine up to nonylamine, are studied by x-ray scattering and Molecular Dynamics simulations of various force field models. The major finding is that the pre-peak in alkylamines is of about one…
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…
A well known, if little documented, problem in many molecular simulations of aqueous ionic solutions at finite concentrations is that unrealistic cation-cation associations are frequently found. One might suspect a defect in the ion-ion…
Recent X-ray observations of galaxy clusters show that the distribution of intra-cluster medium (ICM) metallicity is remarkably uniform in space and time. In this paper, we analyse a large sample of simulated objects, from poor groups to…
Simulation studies of the atomic shear stress in the local potential energy minima (inherent structures) are reported for binary liquid mixtures in 2D and 3D. These inherent structure stresses are fundamental to slow stress relaxation and…
We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics (AIMD), based on density-functional theory…
We consider the shear rheology of concentrated suspensions of non-Brownian frictional particles. The key result of our study is the emergence of a pronounced shear-thickening regime, where frictionless particles would normally undergo…
Suspension of particles in a fluid solvent are ubiquitous in nature, for example, water mixed with sugar or bacteria self-propelling through mucus. Particles create local flow perturbations that can modify drastically the effective…