相关论文: Hexagonal ice density dependence on inter atomic d…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
Measurements of atomic transitions in different isotopes offer key information on the nuclear charge radius. The anticipated high-precision experimental techniques, augmented by atomic calculations, will soon enable extraction of the…
Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…
Heavy-ion reactions induced by neutron-rich nuclei provide a unique means to investigate the equation of state of isospin-asymmetric nuclear matter, especially the density dependence of the nuclear symmetry energy. In particular, recent…
Heterogeneous nucleation is the main path to ice formation on Earth. The ice nucleating ability of a certain substrate is mainly determined by both molecular interactions and the structural mismatch between the ice and the substrate…
Using molecular dynamics simulation, we study structural and dynamical heterogeneities at melting in two-dimensional one-component systems with 36000 particles. Between crystal and liquid we find intermediate hexatic states, where the…
Transport properties of dense liquid helium under the conditions of planet's core and cool atmosphere of white dwarfs have been investigated by using the improved centroid path-integral simulations combined with density functional theory.…
Extensions to kinetic theory and hydrodynamic models are proposed that account for the existence of multi-particle contacts. In the presence of multi-particle contacts (involving elastic, reversible, potential contact energy), dissipation…
The ground state of a two-dimensional, harmonically confined mesoscopic assembly of up to thirty polar molecules is studied by computer simulations. As the strength of the confining trap is increased, clusters evolve from superfluid, to…
A theory of nucleus-nucleus collisions has been developed for kinetic energies substantially in excess of the binding energy. The very high pressure produced in the compound system as a result of the fusion of the two colliding nuclei is…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…
The behavior of H-like ions embedded in astrophysical plasmas in the form of \emph{dense, strongly and weakly coupled} plasmas are investigated. In these, the increase and decrease in temperature is impacted with a change in confinement…
In this work, we evaluate by means of computer simulations the rate for ice homogeneous nucleation for several water models such as TIP4P, TIP4P/2005,TIP4P/ICE, and mW (following the same procedure as in Sanz et al. [J. Am. Chem. Soc.135,…
Relations between the nuclear symmetry energy coefficient and its density derivatives are derived. The relations hold for a class of interactions with quadratic momentum dependence and a power-law density dependence. The structural…
It is shown that the experimentally observed decrease of the nuclear symmetry energy with the increasing centrality or the excitation energy in isotopic scaling analyses of heavy-ion reactions can be well understood analytically within a…
The local intermolecular structure and related dynamics in the liquid cis-trans N-methylformamide mixture at ambient temperature and density conditions have been systematically studied by employing Born-Oppenheimer molecular dynamics…
One of most intriguing problems of heterogeneous crystal nucleation in droplets is its strong enhancement in the contact mode (when the foreign particle is presumably in some kind of contact with the droplet surface) compared to the…
Even at room temperature, quantum mechanics plays a major role in determining the quantitative behaviour of light nuclei, changing significantly the values of physical properties such as the heat capacity. However, other observables appear…
Wavefunction structure is analyzed for dense interacting many-boson systems using Hamiltonian $H$, which is a sum of one-body $h(1)$ and an embedded GOE of $k$-body interaction $V(k)$ with strength $\lambda$. In the first analysis, a…
We theoretically analyze the efficiency of a protocol for creating mesoscopic superpositions of ion chains, described in [Phys. Rev. A 84, 063821 (2011)], as a function of the temperature of the crystal. The protocol makes use of…