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Elemental abundances, which are often depleted with respect to the solar values, are important input parameters for kinetic models of interstellar chemistry. In particular, the amount of carbon relative to oxygen is known to have a strong…
Hard convex polyhedra, idealized models for anisotropic colloids and nanoparticles, are known to form variety of orientational phases despite the regular arrangement of particles in the crystalline assemblies. Based on the orientational…
We investigate the impact of nanoparticle roughness on the phase behaviour of suspensions in models of calcium carbonate nanoparticles. We use a Derjaguin approach that incorporates roughness effects and interactions between the…
The polyol route is a versatile and up-scalable method to produce large batches of iron oxide nanoparticles with well-defined structure and magnetic properties. Controlling parameters such as temperature and duration of reaction, heating…
The mixed-alkali effect on the cation dynamics in silicate glasses is analyzed via molecular dynamics simulations. Observations suggest a description of the dynamics in terms of stable sites mostly specific to one ionic species. As main…
We use molecular simulations of an ionic liquid in contact with a range of nanoporous carbons to investigate correlations between ion size, pore size, pore topology and properties of the adsorbed ions. We show that diffusion coefficients…
The effect of substituting iron and zinc for cobalt in CaBaCo$_4$O$_7$ has been investigated using neutron diffraction and x-ray absorption spectroscopy. The orthorhombic distortion present in the parent compound CaBaCo$_4$O$_7$ decreases…
Spectroscopic studies play a key role in the identification and analysis of interstellar ices and their structure. Some molecules have been identified within the interstellar ices either as pure, mixed, or even as layered structures.…
Despite its importance in atmospheric science, much remains unknown about the microscopic mechanism of heterogeneous ice nucleation. In this work, we perform hybrid Monte Carlo simulations of the heterogeneous nucleation of ice on a range…
We analyse the effects that the impermeability constraint induces on the equilibrium shapes of a three-dimensional vesicle hosting a rigid inclusion. A given alteration of the inclusion and/or vesicle parameters leads to shape modifications…
The structures and relative stabilities of doubly-charged nonstoichiometric (CaO)$_n$Ca$^{2+}$ (n=1--29) cluster ions and of neutral stoichiometric (MgO)$_n$ and (CaO)$_n$ (n=3,6,9,12,15,18) clusters are studied through {\em ab initio}…
Solid solutions of SiO2 and B2O3 in Li2O 2SiO2 are synthesized and characterized for the first time. Their structure and crystallization mechanisms are investigated employing a combination of simulations at the density functional theory…
Realistic, first-principles-based interatomic potentials have been used in molecular dynamics simulations to study the effect of cation composition on the ionic conductivity in the Zr2Y2O7-Y3NbO7 system and to link the dynamical properties…
Can we control the crystallization of solid CaCO3 from supersaturated aqueous solutions and thus mimic a natural process predicted to occur in living organisms that produce biominerals? Here we show how we achieved this by confining the…
Suspensions of calcite in water are employed in many industrial fields such as paper filling, pharmaceutics, heritage conservation or building construction, where the rheological properties of the paste need to be controlled. We measure the…
In the present work, the effect of different nanofiller (BaTiO3, CeO2, Er2O3 or TiO2) on blend solid polymer electrolyte comprising of PEO and PVC complexed with bulky LiPF6 have been explored. The XRD analysis confirms the polymer…
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…
The molecular structures of amorphous silica and crystalline quartz are used to predict their intrinsic strength and fracture toughness together with the theoretical strength of silicon dioxide. At the atomic scale, the amorphous silica is…
To increase the power of a trapped ion quantum information processor, the qubit number, gate speed, and gate fidelity must all increase. All three of these parameters are influenced by the trapping field which in turn depends on the…
First-principles calculations were used to compute the dielectric permittivities of hypothetical [La,Sc]2O3 solid solutions in the cubic (bixbyite) and hexagonal La2O3 phases. Dielectric enhancement is predicted at small Sc concentrations…