相关论文: Hexagonal ice density dependence on inter atomic d…
Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often…
Extensive systematization of theoretical and experimental nuclear densities and of optical potential strengths exctracted from heavy-ion elastic scattering data analyses at low and intermediate energies are presented.The energy-dependence…
(Abridged) The observed presence of pure CO2 ice in protostellar envelopes is attributed to thermally induced ice segregation, but a lack of quantitative experimental data has prevented its use as a temperature probe. Quantitative…
By analyzing the momentum distribution obtained from path integral and phonon calculations we find that the protons in hexagonal ice experience an anisotropic quasi-harmonic effective potential with three distinct principal frequencies that…
A simple one-dimensional gas-piston kinetic model gives the interaction potential between two colliding heavy ions. In the frame of the classical, thermodynamical approach, the colliding heavy ions are not submitted to friction, but…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
A disordered quasi-liquid layer of water is thought to cover the ice surface, but many issues, such as its onset temperature, its thickness, or its actual relation to bulk liquid water have been a matter of unsettled controversy for more…
The hydrogen mean force from experimental neutron Compton profiles is derived using deep inelastic neutron scattering on amorphous and polycrystalline ice. The formalism of mean force is extended to probe its sensitivity to anharmonicity in…
Using first-principles molecular dynamics, we study the influence of nuclear quantum effects (NQEs) and nonlocal exchange--correlation density functionals (DFs) near molecular dissociation in liquid hydrogen. NQEs strongly influence…
In this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride ions in water droplets. In our approach, we combine a…
The formation of ice in the atmosphere affects precipitation and cloud properties, and plays a key role in the climate of our planet. Although ice can form directly from liquid water at deeply supercooled conditions, the presence of foreign…
We investigate the behavior of the kinetic and the exchange energy densities near the nuclear cusp of atomic systems. Considering hydrogenic orbitals, we derive analytical expressions near the nucleus, for single shells, as well as in the…
We provide a fully analytical microscopic theory for the proton correlations in water ice $I_h$. We compute the full diffuse elastic neutron scattering structure factor, which we find to be in excellent quantitative agreement with Monte…
The theory of mesoscopic fluctuations is applied to inhomogeneous solids consisting of chaotically distributed regions with different crystalline structure. This approach makes it possible to describe statistical properties of such mixture…
We use classical molecular dynamics combined with the recently developed metadynamics method [A. Laio and M. Parrinello, Procs. Natl. Acad. Sci. USA 99, 20 (2002)] to study the process of bulk melting in hexagonal ice. Our simulations show…
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…
Proton ordering in water ice is a paradigmatic order-disorder transition in a locally constrained system. The ice rules require exactly two hydrogens close to each oxygen, restricting the disorder to an exponentially large yet strongly…
The study of atmospheric ice nuclei is vital for understanding the formation of precipitation and the development of cloud systems as it reveals how these tiny particles grow. A mechanism of such growth when the nuclei are in a mixed…
Under external perturbations, inter-particle forces in disordered granular media are well known to form a heterogeneous distribution with filamentary patterns. Better understanding these forces and the distribution is important for…
High-energy heavy-ion physics and low-energy nuclear structure physics have historically been disconnected fields. The hydrodynamic description of the quark-gluon plasma (QGP) requires input from nuclear structure to model the initial…