相关论文: High-density amorphous ice: A path-integral simula…
The fundamental properties of ice have always attracted a lot of interest due to omnipresence of ice in many different natural contexts. Since cubic ice recently become experimentally accessible from a low-density gas hydrate precursor [1,…
The morphology of water ice in the interstellar medium is still an open question. Although accretion of gaseous water could not be the only possible origin of the observed icy mantles covering dust grains in cold molecular clouds, it is…
We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic'…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
Low-density amorphous ice (LDA) is involved in critical cosmological processes and has gained prominence as one of the at least two distinct amorphous forms of ice. Despite these accolades, we still have an incomplete understanding of the…
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…
We investigate the structural and thermodynamic properties of high-pressure ice by incorporating quantum anharmonicity at a non-perturbative level. Quantum fluctuations reduce the critical pressure of the phase transition between phase VIII…
Condensation and frost formation degrade the heat transfer performance of air-conditioners and refrigerators. Yet, the frost formation mechanism has not been fully understood. In the present study, we numerically investigated H2O droplets…
The ultraviolet (UV) photodissociation of amorphous water ice at different ice temperatures is investigated using molecular dynamics (MD) simulations and analytical potentials. Previous MD calculations of UV photodissociation of amorphous…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
To comprehend the complexities of the ice-water interface, we perform a study that attempts to correlate the altered dynamics of water to its perturbed structure at, and due to, the interface. The deviation from bulk values of structural…
An open question is whether the liquid and glassy phases of water are thermodynamically distinct or continuous. Here we address this question using molecular dynamics simulations in comparison with neutron scattering experiments to study…
We present results of classical dynamics calculations, performed to study the photodissociation of water in crystalline and amorphous ice surfaces at a surface temperature of 10 K. Dissociation in the top six monolayers is considered.…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
Context. The level of porosity of interstellar ices - largely comprised of amorphous solid water (ASW) - contains clues on the trapping capacity of other volatile species and determines the surface accessibility that is needed for solid…
The influence of thermal processing on the potential energy, atomic structure, and mechanical properties of metallic glasses is examined using molecular dynamics simulations. We study the three-dimensional binary mixture, which was first…
Differentially rotating plasma disks, around compact objects, that are imbedded in a ``seed'' magnetic field are shown to develop vertically localized ballooning modes that are driven by the combined radial gradient of the rotation…
The intercalated water into nanopores exhibits anomalous properties such as ultralow dielectric constant.~Multi-scale modeling and simulations are used to investigate the dielectric properties of various crystalline two-dimensional ices and…