Related papers: Molecular-dynamics study of diffusional creep in u…
Tensile tests at room temperature are performed using molecular dynamics on all configurations of single-walled carbon nanotubes up to 4 nm in diameter. Distributions of the Young's modulus, Poisson's ratio, ultimate tensile strength and…
Uranium manganese germanide, UMn2Ge2, crystallizes in body-centered tetragonal ThCr2Si2 structure with space group I4/mmm, a = 3.993A and c = 10.809A under ambient conditions. Energy dispersive X-ray diffraction was used to study the…
With the development of fast neutron reactors and nuclear fusion reactors, it is necessary to find new radiation-hardened high-flux core neutron detectors. The use of perovskite Caesium Lead Bromide (CsPbBr$_3$) for neutron radiation…
Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…
Even though the Hubbard model is one of the most fundamental models of highly correlated electrons, analytical and numerical data describing its thermodynamics at nonzero magnetization are relatively scarce. We present a detailed…
The phonon thermal conductivity in diamond nanowires (DNW) is studied by molecular dynamics simulation. It is found that the thermal conductivity in narrower DNW is lower and does not show obvious temperature dependence; a very small value…
We have investigated the melting behavior of ultra-thin copper nanowires using classical molecular dynamics simulations. The caloric curves of cylindrical multi-shell copper nanowires showed an insight into the specific phase transition.…
A molecule model is proposed for the description of the properties of the kaonic nuclear cluster (KNC) anti-KNN with the structure N(ant-KN)_(I = 0) and quantum numbers I(J^P) = 1/2(0^-), the large binding energy B^(\exp)_(anti-KNN) =…
A critical relation in the study of neutron star cooling is the one between surface temperature and interior temperature. This relation is determined by the composition of the neutron star envelope and can be affected by the process of…
A hybrid Car-Parrinello QM/MM molecular dynamics simulation has been carried out for the Watson-Crick base pair of 9-ethyl-8-phenyladenine and 1-cyclohexyluracil in deuterochloroform solution at room temperature. The resulting trajectory is…
We calculate the rate of hydrogen burning for neutron stars (NSs) with hydrogen atmospheres and an underlying reservoir of nuclei capable of proton capture. This burning occurs in the exponentially suppressed diffusive tail of H that…
We study the long-time self-diffusion of a single conjugated organic para-sexiphenyl (p-6P) molecule physisorbed on the inorganic ZnO $\left(10\overline{1}0\right)$ surface by means of all-atom molecular dynamics computer simulations. We…
Suprathermal fusion reactions, initiated by energetic particles slowing down and scattering in dense plasmas, can modify the burn dynamics at inertial confinement fusion (ICF) regimes. A 0D time-dependent Monte-Carlo code has been developed…
Molecular dynamics simulations on tensile deformation of initially defect free single crystal copper nanowire oriented in <001>{100} has been carried out at 10 K under adiabatic and isothermal loading conditions. The tensile behaviour was…
Molecular Dynamics (MD) computer simulations are utilized to better understand the escape of neon from small (N=5) endohedral Ne@C60 clusters. Multiple runs at various temperatures are used to increase the reliability of our statistics. The…
We show that the centroid molecular dynamics (CMD) method provides a realistic way to calculate the thermal diffusivity $a=\lambda/\rho c_{\rm V}$ of a quantum mechanical liquid such as para-hydrogen. Once $a$ has been calculated, the…
Recent molecular dynamics simulation methods have enabled thermal conductivity of bulk materials to be estimated. In these simulations, periodic boundary conditions are used to extend the system dimensions to the thermodynamic limit. Such a…
We explore how anharmonicity, nuclear quantum effects (NQE), many-body dispersion interactions, and Pauli repulsion influence thermal properties of dispersion-bound molecular crystals. Accounting for anharmonicity with $ab$ $initio$…
We measured the temperature dependence of the probability of small heating and total losses of UCNs on the PFPE Fomblin Y surface with various molecular masses Mw=2800, 3300, 6500 amu in the temperature range of 100-300 K. The probability…
The use of molecular dynamics (MD) simulations has led to promising results to unravel the atomistic origins of adhesive wear, and in particular for the onset of wear at nanoscale surface asperities. However, MD simulations come with a high…