Related papers: Molecular Dynamics Simulation on a Glassforming Ni…
Multi-nucleon transfer in $^{86}$Kr+$^{64}$Ni at an incident energy of 25 MeV/nucleon is for the first time investigated with a microscopic dynamics model: improved quantum molecular dynamics (ImQMD) model. The measured isotope…
The compound TlCuCl3 represents a model system of dimerized quantum spins with strong interdimer interactions. We investigate the triplet dispersion as a function of temperature by inelastic neutron scattering experiments on single…
An analysis is performed of the liquid-gas phase transition of nuclear matter obtained from different versions of scalar derivate coupling suggested by Zimanyi and Moszkowski (ZM) and the results are compared with those obtained from the…
The atomic structure, electronic structure and physical properties of $(TiZrNbCu)_{(1-x)}Ni_x$ (x $\leq$ 0.5) metallic glasses (MG) were studied in both the high-entropy (0<x<0.35) and the higher Ni concentration range (x $\geq$ 0.35).…
We have measured the linear dielectric susceptibility of two molecular glass formers close to Tg in order to estimate the size of the dynamically correlated clusters of molecules which are expected to govern the physics of glass formation.…
Pulsed neutron diffraction investigations have been performed in the ferroelectric PZT system, Pb(Zr1-xTix)O3, doped with 1%wt. of Nb2O5, as a function of both temperature and composition. The study has been made in a wide range of…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms,…
The changing thermal conductivity of an irradiated material is among the principal design considerations for any nuclear reactor, but at present few models are capable of predicting these changes starting from an arbitrary atomistic model.…
The diffusion of atoms and radicals on interstellar dust grains is a fundamental ingredient for predicting accurate molecular abundances in astronomical environments. Quantitative values of diffusivity and diffusion barriers usually rely…
We present the results of a large scale molecular dynamics computer simulation in which we investigated the static and dynamic properties of a silica melt in the temperature range in which the viscosity of the system changes from O(10^-2)…
A theory for the nonlinear energy response of a system subjected to a heat bath is developed when the temperature of the heat bath is modulated sinusoidally. The theory is applied to a model glass forming system, where the landscape is…
We investigate thermal energy coupling between carbon nanotubes (CNTs) and SiO2 with non-equilibrium molecular dynamics simulations. The thermal boundary conductance (g) per unit CNT length is found to scale proportionally with the strength…
We employ matrix product state simulations to study energy transport within the non-integrable regime of the one-dimensional $\mathbb{Z}_3$ chiral clock model. To induce a non-equilibrium steady state throughout the system, we consider open…
The interatomic exchange interactions and Curie temperatures in Ni-based full Heusler alloys Ni2MnX with X=Ga, In, Sn and Sb are studied within the framework of the density-functional theory. The calculation of the exchange parameters is…
Critical temperature Tc for the nuclear liquid-gas phase transition is stimated both from the multifragmentation and fission data. In the first case,the critical temperature is obtained by analysis of the IMF yields in p(8.1 GeV)+Au…
The thermal degradation of a graphene-like two-dimensional triangular membrane with bonds undergoing temperature-induced scission is studied by means of Molecular Dynamics simulation using Langevin thermostat. We demonstrate that the…
Complementary Neutron Spin Echo and X-ray experiments and Molecular Dynamics simulations have been performed on difluorotetrachloroethane (CFCl2-CFCl2) glassy crystal. Static, single-molecule reorientational dynamics and collective dynamics…
We present the results of a large scale computer simulation of supercooled silica. We find that at high temperatures the diffusion constants show a non-Arrhenius temperature dependence whereas at low temperature this dependence is also…