相关论文: High-density amorphous ice: A path-integral simula…
We perform microscopic simulations of the thermal relaxation of warm neutral plasmas of astrophysical importance. Using Molecular Dynamics we study the thermal relaxation of a hot neutral fluid of finite-size neutron-rich ions kept in a…
With a view to a better understanding of the influence of atomic quantum delocalisation effects on the phase behaviour of water, path integral simulations have been undertaken for almost all of the known ice phases using the TIP4P/2005…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
The shear modulus of solid $^4$He exhibits an anomalous change of order 10%[1, 2] at low temperatures that is qualitatively similar to the much smaller frequency change in torsional oscillator experiments. We propose that in solid $^4$He…
Amorphous silica (a-SiO2) exhibits unique thermo-mechanical behaviors that set it apart from other glasses. However, there is still limited understanding of how this mechanical behavior is related to the atomic structure and to the…
We perform molecular dynamics simulations to understand the translational and rotational diffusion of Janus nanoparticles at the interface between two immiscible fluids. Considering spherical particles with different affinity to fluid…
We investigated the effect of time-dependent ice growth on dust grains on the opacity and hence on the dust temperature in a collapsing molecular cloud core, with the aim of quantifying the effect of the dust temperature variations on ice…
This paper is a numerical study of the condensation of the warm neutral medium (WNM) into cold neutral medium (CNM) structures under the effect of turbulence and thermal instability. Using low resolution simulations we explored the impact…
We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index…
The static path approximation to the path integral representation of partition function provides a natural microscopic basis to deal with thermal fluctuations around mean field configurations. Using this approach for one-dimensional…
The thermodynamic liquid-state anomalies and associated structural changes of the Stillinger-Weber family of liquids are mapped out as a function of the degree of tetrahedrality of the interaction potential, focusing in particular on…
The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of hydrogen atoms. In spite of numerous studies appeared over decades, a…
Structure of cold nuclear matter at subnuclear densities for the proton fraction $x=0.5$, 0.3 and 0.1 is investigated by quantum molecular dynamics (QMD) simulations. We demonstrate that the phases with slablike and rodlike nuclei, etc. can…
The rotational property of a quantum liquid at the vicinity of the lambda point is examined. In a liquid helium 4 just above the lambda point, under the strong influence of Bose statistics, the coherent many-body wave function grows to an…
Under cosmic irradiation, the interstellar water ice mantles evolve towards a compact amorphous state. Crystalline ice amorphisation was previously monitored mainly in the keV to hundreds of keV ion energies. We experimentally investigate…
The low-temperature properties of glasses present important differences with respect to crystalline matter. In particular, models such as the Debye model of solids, which assume the existence of an underlying regular lattice, predict that…
Amorphous alumina is employed ubiquitously as a high-dielectric-constant material in electronics, and its thermal-transport properties are of key relevance for heat management in electronic chips and devices. Experiments show that the…
The phase diagram of ice is studied by a quasi-harmonic approximation. The free energy of all experimentally known ice phases has been calculated with the flexible q-TIP4P/F model of water. The only exception is the high pressure ice X, in…
We present an investigation on effect of the ion-neutral (or ambipolar) diffusion heating rate on thermal phases of a molecular cloud. We use the modeling of ambipolar diffusion with two-fluid smoothed particle hydrodynamics, as discussed…
Previous studies of the structure of liquid water under pressure performed by neutron diffraction, allowed us to establish two structural limits in liquid water. These two limits are closely connected to the two known forms of amorphous ice…