相关论文: Energy Redistribution following CO$_2$ Formation o…
We study the evolution of molecular hydrogen on the grain surfaces and in the gas phase using both the rate equation (which tracks the average number of molecules) and the master equation (which tracks the expectation values of molecules).…
We study the potential energy landscape explored during a compression-decompression cycle for the SPC/E (extended simple point charge) model of water. During the cycle, the system changes from low density amorphous ice (LDA) to high density…
Kinetic energy and angular distributions of O$^-$ ions formed by dissociative electron attachment to CO molecule have been studied for 9, 9.5, 10, 10.5, 11, 11.5 eV incident electron energies around the resonance using time sliced velocity…
The study of the response of amorphous materials to oscillatory strain is traditionally performed with many repeated cycles. We argue that it pays to consider carefully just one cycle (and may be a second), to reveal the rich physics that…
Fast, counter-streaming plasma outflows drive magnetic field amplification, plasma heating, and particle acceleration in numerous astrophysical environments, from supernova remnant shocks to active galactic nuclei jets. Understanding how,…
A microscopic model able to describe simultaneously the dynamic viscosity and the self-diffusion coefficient of fluids is presented. This model is shown to emerge from the introduction of fractional calculus in a usual model of condensed…
The object of this study is the kinetic process of solid-liquid first-order phase transition - melting of carbon dioxide CS-I hydrate with various cavity occupation ratios. The work was done within a framework of study on the local…
A model based on the existence of two different competing local structures in water is described. It is shown that it can explain the transition between fragile and strong behavior that supercooled water has around 220 K. The high…
We have simulated structure and dynamics of water in the grooves of a DNA duplex using moleculear dynamics simulations. We find signatures of a dynamical transition in both translational and orientational dynamics of water molecules in both…
One of the many peculiar properties of water is the pronounced deviation of the proton momentum distribution from Maxwell-Boltzmann behaviour. This deviation from the classical limit is a manifestation of the quantum mechanical nature of…
In this paper we present a new thermodynamically consistent phase transition model describing the evolution of a liquid substance, e.g., water, in a rigid container $\Omega$ when we freeze the container. Since the density $\varrho_{2}$ of…
For the first time, an ab initio molecular dynamics simulation was performed to describe the C$_3$S/water interface. The simulation shows that oxides with favorable environment are protonated at first, creating very stable hydroxide groups.…
Heat dissipation is ubiquitous in living systems, which constantly convert distinct forms of energy into each other. The transport of thermal energy in liquids and even within proteins is well understood but kinetic energy transfer across a…
The adsorption of CO on unreconstructed and reconstructed Ir{100} has been studied, using a combination of density functional theory and thermodynamics, to determine the relative stability of the two phases as a function of CO coverage,…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
Water gas shift (WGS) reaction is a chemical reaction in which carbon monoxide reacts with water vapor to form carbon dioxide and hydrogen. It is an important reaction industrially used in conjunction with steam reforming of hydrocarbons…
We report on the observation of hot water vapor (steam) in the inner AU of a young massive star located in the star-forming region IRAS 08576-4334. The water lines are detected in a medium resolution (R=10,000) K-band spectrum taken by the…
Recent observations of the HDO/H$_2$O ratio toward protostars in isolated and clustered environments show an apparent dichotomy, where isolated sources show higher D/H ratios than clustered counterparts. Establishing which physical and…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
We propose a new equation of state for the Dark Energy component of the Universe. It is modeled on the equation of state $p=w(\rho-\rho_{*})$ which can describe a liquid, for example water. We show that its energy density naturally…