Related papers: Microstructure of neat alcohols
We introduce structural heterogeneity, a new topological characteristic for semi-ordered materials that captures their degree of organisation at a mesoscopic level and tracks their time-evolution, ultimately detecting the order-disorder…
We investigate the degree of local structural similarity between the parent-liquid and children-crystal states for a model soft-matter system of particles interacting through the harmonic-repulsive pair potential. At different pressures,…
In this paper is calculated and analyzed the dielectric behavior of carbon dioxide - methanol mixture and evaluate how the correct reproduction of the electrical properties of this molecules influences in the mixture of these two…
Locally (re)structuring colloidal gels $\unicode{x2013}$ micron-sized particles forming a connected network with arrested dynamics $\unicode{x2013}$ enables precise tuning of the micromechanical and -rheological properties of the system. A…
Aqueous suspensions of geometrically anisometric (2D) sodium-montmorillonite (Na-Mt) particles display a sol-gel transition at very low solids concentrations. The underlying microstructure of the gel has remained a point of contention since…
We investigate by scattering techniques the structure of water-based soft composite materials comprising a crystal made of Pluronic block-copolymer micelles arranged in a face-centered cubic lattice and a small amount (at most 2% by volume)…
We present molecular simulation data for viscosity, self-diffusivity, and the local structural ordering of (i) a hard-sphere fluid and (ii) a square-well fluid with short-range attractions. The latter fluid exhibits a region of dynamic…
Dynamic and structural heterogeneities play an important role in glass transition phenomena and in the formation of amorphous structures. Since structure and dynamics are mutually related, it is expected that there exists some relation…
We study the behaviour of catalytically active droplets in multi-component conserved mixtures affected by noise. Working in the thin interface limit, we analytically determine the state diagram of the system, characterized by multiple…
A recently proposed rational-function approximation [Phys. Rev. E \textbf{84}, 041201 (2011)] for the structural properties of nonadditive hard spheres is applied to evaluate analytically (in Laplace space) the local density profiles of…
We simulate liquid water between hydrophobic walls separated by 0.5 nm, to study how the diffusion constant D_\parallel parallel to the walls depends on the microscopic structure of water. At low temperature T, water diffusion can be…
We present a modification to our recently published SAFT-based classical density functional theory for water. We have recently developed and tested a functional for the averaged radial distribution function at contact of the hard-sphere…
The microscopic structure of several amorphous substances often reveals complex patterns such as medium- or long-range order, spatial heterogeneity, and even local polycrystallinity. To capture all these features, models usually incorporate…
We use the ``isoconfigurational ensemble'' [Phys. Rev. Lett. {\bf 93}, 135701 (2004)] to analyze both dynamical and structural properties in simulations of a glass forming molecular liquid. We show that spatially correlated clusters of low…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
An important open problem in materials science is whether a direct connection exists between single-particle elastic properties and the macroscopic bulk behavior. Here we address this question by focusing on the archetype of soft colloids:…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
Soft materials, such as colloidal suspensions, polymer solutions, and biological systems, are typically multicomponent mixtures of macromolecules and simpler components (e.g., microions, monomers, solvent) that can assemble into complex…
In a recent work [\textit{J. Mol. Liq}, 2020, \textbf{320}, 114420], using molecular dynamics simulations and a core-softened potential approach, we have shown that adding a simple solute as methanol can "kill" the density anomalous…
The salt-induced microheterogeneity (MH) formation in binary liquid mixtures is studied by small-angle X-ray scattering (SAXS) and liquid state theory. Previous experiments have shown that this phenomenon occurs for antagonistic salts,…