Related papers: Floppy hydrated salt microcrystals
The crystal structure of potassium doped picene with an exact stoichiometry (K3C22H14, K3picene from here onwards) has been theoretically determined within Density Functional Theory allowing complete variational freedom of the crystal…
We report here how the hydration of complex surfaces can be efficiently studied thanks to recent advances in classical molecular density functional theory. This is illustrated on the example of the pyrophylite clay. After presenting the…
A conception of inhomogeneous locally random distribution of microdefects in crystalline solids is proposed. A method to calculate some physical properties of solids, containing inhomogeneously distributed defects, is developed. A…
Various experimental settings that involve drying solutions or suspensions of nanoparticles -- often called nanofluids -- have recently been used to produce structured nanoparticle layers. In addition to the formation of polygonal networks…
Recent years have seen a large increase in the number of reported framework materials, including the nowadays-ubiquitous metal-organic frameworks (MOFs). Many of these materials show flexibility and stimuli-responsiveness, i.e. their…
We theoretically investigate the ground-state properties of a molecular para-hydrogen (p-H2) film in which crystallization is energetically frustrated by embedding sodium (Na) atoms periodically distributed in a triangular lattice. In order…
If quenched fast enough, a liquid is able to avoid crystallization and will remain in a metastable supercooled state down to the glass transition, with an important increase in viscosity upon further cooling. There are important differences…
Water has many anomalous properties compared to "simple" liquids, and these anomalies are typically enhanced in supercooled water. While numerous models have been proposed, including the liquid-liquid critical point, the singularity-free…
Chemical transformations, such as ion exchange, are commonly employed to modify nanocrystal compositions. Yet the mechanisms of these transformations, which often operate far from equilibrium and entail mixing diverse chemical species,…
Liquid crystal elastomers are rubber-like solids with liquid crystalline mesogens (stiff, rod-like molecules) incorporated either into the main chain or as a side chain of the polymer. These solids display a range of unusual…
Motivated by the experimental ability to produce monodisperse particles in microfluidic devices, we study theoretically the hydrodynamic stability of driven and active crystals. We first recall the theoretical tools allowing to quantify the…
Evaporating salty droplets are ubiquitous in nature, in our home and in the laboratory. Interestingly, the transport processes in such apparently simple systems differ strongly from evaporating "freshwater" droplets since convection is…
Structure, stability and reactivity of clathrate hydrates with or without hydrogen encapsulation are studied using standard density functional calculations. Conceptual density functional theory based reactivity descriptors and the…
Crystallization from an amorphous atomic structure is usually seen as a spontaneous process in pursuit of a lower energy state, but for alloy systems it is often hard to elucidate because of the intrinsic structural and compositional…
We present the first molecular dynamics study to probe the mechanisms of anomalous diffusion in cationic surfactant micelles in the presence of explicit salt and solvent-mediated interactions. Simulations show that when the counter ion…
It has been discovered that kinetics of structural changes in Pd and Pd-alloys under the influence of dissolved hydrogen seems to be non-trivial. As a rule, structural changes in these systems include correlation changes of co-existing…
Water inherently contains trace amounts of various salts, yet the microscopic processes by which salts influence some of its physical properties remain elusive. Notably, the mechanisms that reduce the dielectric constant of water upon salt…
Changes in lattice structure across sub-regions of protein crystals are challenging to assess when relying on whole crystal measurements. Because of this difficulty, macromolecular structure determination from protein micro and nano…
Surfaces of natural diamonds etched in high-pressure experiments in H2O, CO2 and H2O-NaCl fluids were investigated using Atomic Force Microscopy. Partial dissolution of the crystals produced several types of surface features including the…
Ultrasoft colloids typically do not spontaneously crystallize, but rather vitrify, at high concentrations. Combining in-situ rheo-SANS experiments and numerical simulations we show that shear facilitates crystallization of colloidal star…