Related papers: First-principles molecular dynamics study of deute…
The prevailing view that solid-state diffusion is negligible at low temperatures is challenged by rapid sulfur and barium isotope exchange between natural barite crystals and aqueous solutions in laboratory experiments. This assumption…
Garnet has been widely used to decipher the pressure-temperature-time history of rocks, but its physical properties such as elasticity and diffusion are strongly affected by trace amounts of hydrogen. Experimental measurements of H…
Using a recently developed approach to represent ab initio based force fields by a neural network potential, we perform molecular dynamics simulations of lead telluride (PbTe) and cadmium telluride (CdTe) crystals. In particular, we study…
Human skin oils are a major sink for ozone in densely occupied indoor environments. Understanding how the resulting volatile and semivolatile organic oxidation products influence indoor air chemistry requires accurate representations not…
Future fusion nuclear reactors will produce sustainable energy form the fusion of deuterium and tritium. In order to do so, the reactors will need to produce their own tritium through the neutron bombardment of lithium. Such reaction will…
Hafnium hydride is a promising material for next-generation nuclear reactors, particularly as control rods for fast fission and shielding in fusion systems. The material's intrinsic brittleness encourages its use in the form of…
New inelastic X-ray scattering experiments have been performed in liquid lithium at two different temperatures: T=475 K (slightly above the melting point) and 600 K. Taking advantage of the absence of any kinematical restriction and…
Molecular transport maintains cellular structures and functions. For example, lipid and protein diffusion sculpts the dynamic shapes and structures on the cell membrane that perform essential cellular functions, such as cell signaling.…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
Proton-conducting oxides are potential materials for electrochemical devices such as fuel cells, hydrogen pumps, hydrogen sensors, and the tritium purification and recovery system in nuclear fusion reactors. The hydrogen concentration in…
We use molecular dynamics simulations to study the behavior of supercooled water subject to different stimuli from a diluted azobenzene hydrophobic probe. When the molecular motor does not fold, it acts as a passive probe, modifying the…
Predictive simulations of mixed plasma discharges, like deuterium-tritium plasmas, rely on self-consistent models for particle transport. These models have to be validated with interpretive analysis of existing experiments. Accounting for…
In order to understand how the chemical and isotopic compositions of dust grains in a gaseous turbulent protoplanetary disk are altered during their journey in the disk, it is important to determine their individual trajectories. We study…
We investigate molecular evolution from a molecular cloud core to a first hydrostatic core in three spatial dimensions. We perform a radiation hydrodynamic simulation in order to trace fluid parcels, in which molecular evolution is…
The process of formation for an ice crystal with elaborate, symmetrical patterns from the water vapor is usually complicated and the corresponding mechanism is still not clear. Here, we experimentally constructed the 3D tubular ice crystals…
The theoretical analysis of the process of diffusion of interstitial oxygen atoms and hydrogen molecules in silicon and germanium crystals has been performed. The calculated values of the activation energy and pre-exponential factor for an…
Diffusion coefficients are essential microphysics input for modeling white dwarf evolution, as they impact phase separation at crystallization and sedimentary heat sources. Present schemes for computing diffusion coefficients are accurate…
We study the dynamics of hydration water/protein association in folded proteins, using lysozyme and myoglobin as examples. Extensive molecular dynamics simulations are performed to identify underlying mechanisms of the dynamical transition…
Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous…
Discrete simulation methods are efficient tools to investigate the complex behaviors of complex fluids made of either dry granular materials or dilute suspensions. By contrast, materials made of soft and/or concentrated units (emulsions,…