Related papers: Homogeneous SPC/E water nucleation in large molecu…
We consider adapting a canonical computer model calibration apparatus, involving coupled Gaussian process (GP) emulators, to a computer experiment simulating radiative shock hydrodynamics that is orders of magnitude larger than what can…
Accurate estimate of nucleation rate is crucial for the study of ice nucleation and ice-promoting/anti-freeze strategies. Within the framework of Classical Nucleation Theory (CNT), the estimate of ice nucleation rate is very sensitive to…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…
Analyses of cosmological hydrodynamic simulations of galaxy clusters suggest that X-ray masses can be underestimated by 10% to 30%. The largest bias originates by both violation of hydrostatic equilibrium and an additional temperature bias…
We propose an approximation for the total ice nucleation rate J=J(T,R) in supercooled water droplets as a function of both droplet radius R and temperature T, taking account of both volume-based and surface-stimulated nucleation modes. Its…
A full understanding of polycrystalline materials requires studying the process of nucleation, a thermally activated phase transition that typically occurs at atomistic scales. The numerical modeling of this process is problematic for…
The dynamics of ultrafast energy transfer to water clusters and to bulk water by a highly intense, sub-cycle THz pulse of duration $\approx$~150~fs is investigated in the context of force-field molecular dynamics simulations. We focus our…
Ice nucleation plays a significant role in a large number of natural and technological processes, but it is challenging to investigate experimentally because of the small time (ns) and short length scales (nm) involved. On the other hand,…
Heterogeneous nucleation is a process wherein extrinsic impurities facilitate freezing by lowering nucleation barriers and constitutes the dominant mechanism for crystallization in most systems. Classical nucleation theory (\textsc{Cnt})…
The recently observed temperature-dependent quasiphase transition of the single-file water chain confined within a carbon nanotube in experiments has been validated by the simple lattice theory and molecular dynamics simulations. It has…
The configuration-interaction shell model approach provides an attractive framework for the calculation of nuclear level densities in the presence of correlations, but the large dimensionality of the model space has hindered its application…
The heterogeneous condensation of a Lennard-Jones vapor onto a nanoscale seed particle is studied using molecular dynamics simulations. Measuring the nucleation rate and the height of the free energy barrier using the mean first passage…
An approximation that is often used in fits to reactor and atmospheric neutrino data and in some studies of future neutrino oscillation experiments is to assume one dominant scale, $\Delta m^2$, of neutrino mass squared differences, in…
Hot dense helium is studied with first-principles computer simulations. By combining path integral Monte Carlo and density functional molecular dynamics, a large temperature and density interval ranging from 1000 to 1000000 K and 0.4 to 5.4…
We perform molecular dynamics simulations using the extended simple point charge SPC/E water model in order to investigate the dynamical behavior of supercooled-stretched water. We focus on the behavior of the translational diffusion…
Various condensed phases of water, spanning from the liquid state to multiple ice phases, have been systematically investigated under extreme conditions of pressure and temperature to delineate their stability boundaries. This study focuses…
Relativistic generalization of hydrodynamic theory has attracted much attention from a theoretical point of view. However, it has many important practical applications in high energy as well as astrophysical contexts. Despite various…
We studied by means of computer simulations the low temperature properties of two-dimensional parahydrogen clusters comprising between 7 and 30 molecules. Computed energetics is in quantitative agreement with that reported in the only…
An analysis of the values and signs of the activation energies of temperature dependences (TDs) of the self-diffusion coefficient (D) and dynamic viscosity ({\eta}) in the range from 0 {\deg}C to 100 {\deg}C confirmed that the molecular…
We have developed an original setup using microfluidic tools allowing one to produce continuously monodisperse microreactors ($\approx 100$ nL), and to control their temperatures as they flow in the microdevice. With a specific…