Related papers: Microstructure of neat alcohols
Microswimmers often exhibit surprising patterns due to the nonequilibrium nature of their dynamics. Collectively, suspensions of microswimmers appear as a liquid whose properties set it apart from its passive counterpart. To understand the…
The structure and dynamics of aqueous solvation of ethanol and ethylene are studied by DFT-based Car-Parrinello molecular dynamics. We did not find an enhancement of the structure of the hydrogen bonded network of hydrating water molecules.…
Liquids in equilibrium exhibit two types of disorder, simple and complex. Typical simple disorder liquid are liquid nitrogen, or weakly polar liquids. Complex liquids concern those who can form long lived local assemblies, and cover a large…
We numerically investigate the metastable equilibrium structure of deep supercooled and glassy water under pressure, covering the range of densities corresponding to the experimentally produced high-density and very-high-density amorphous…
The structural evolution of suspensions upon freezing is studied with optical microscopy in a suspended droplet configuration. Droplets have millimeter size and consist in an aqueous mixture of silica particles while the surroundings phase…
In this paper we numerically investigate the breakup dynamics of droplets in an emulsion flowing in a tapered microchannel with a narrow constriction. The mesoscale approach for multicomponent fluids with near contact interactions is 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…
The structural characterization of microgels at interfaces is fundamental to understand both their 2D phase behavior and their role as stabilizers that enable emulsions to be broken on demand. However, this characterization is usually…
Hydrogels provide a solution-mimicking environment for the interaction with living systems that make them desirable for various biomedical and technological applications. Because relevant biological processes in living tissues occur at the…
Hyperconjugation is a basic conception of chemistry. Its straightforward effect is exhibited by the spatial delocalization characteristics of the electron density distributions or wavefunctions. Such effects on the electron wavefunctions of…
Hydrogen bonding liquids, typically water and alcohols, are known to form labile structures (network, chains, etc...), hence the lifetime of such structures is an important microscopic parameter, which can be calculated in computer…
The assembly of complex structures is driven by an interplay between several intermolecular interactions, from strong covalent bonds to weaker dispersion forces. Surface-based self-assembly is particularly amenable to modeling and measuring…
Microgels are soft colloidal particles constituted by cross-linked polymer networks with a high potential for applications. In particular, after adsorption at a fluid interface, interfacial tension provides two-dimensional (2D) confinement…
We assess the validity of "microscopic" approaches of glass-forming liquids based on the sole k nowledge of the static pair density correlations. To do so we apply them to a benchmark provided by two liquid models that share very similar…
Adhesive interactions between elastic structures such as graphene sheets, carbon nanotubes, and microtubules have been shown to exhibit hysteresis due to irrecoverable energy loss associated with bond breakage, even in static…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water-methanol mixture. The SPC/E water model and the united atom…
Mixtures involving nitrobenzene and hydrocarbons, or 1-alkanols and 1-nitroalkane, or nitrobenzene have been investigated based on a whole set of thermophysical properties available in the literature: excess molar functions (enthalpies,…
Mixtures of sulfoxides with molecular solvents possess interesting physical-chemical properties and may have applications in chemical synthesis. Hereby we confirm and rationalize the previously reported excellent miscibility of diethyl…
We develop a general method for determining the effective interaction potential between two or more droplets suspended within a fluid phase. Our approach is based on classical density functional theory. Here, we apply the method to…
The formation of colloidal gels is strongly dependent on the volume fraction of the system and the strength of the interactions between the colloids. Here we explore very dilute solutions by the means of numerical simulations, and show…