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Climate change and global warming are among the most significant issues that humanity is currently facing, and also among the issues that pose the greatest threats to all mankind. These issues are primarily driven by abnormal increases in…
We investigate a Coulomb gas in a potential satisfying a weaker growth assumption than usual and establish a large deviation principle for its empirical measure. As a consequence the empirical measure is seen to converge towards a…
Three general molecular descriptors, namely the general sum-connectivity index, general Platt index and ordinary generalized geometric-arithmetic index, are studied here. Best possible bounds for the aforementioned descriptors of arbitrary…
A lattice-gas model with heterogeneity is developed for the description of fluid condensation in finite sized one-dimensional pores of arbitrary shape. An exact solution of the model is presented for zero-temperature that reproduces the…
Despite its relevance in numerous natural and industrial processes, the solubility of molecular oxygen has never been directly measured in capillary condensed liquid water. In this article, we measure oxygen solubility in liquid water…
By molecular dynamics simulation, the chemical vapor deposition of amorphous carbon onto graphite and diamond surfaces was studied. In particular, we investigated the effect of source H/C ratio, which is the ratio of the number of hydrogen…
Model calculations are presented which predict whether or not an arbitrary gas experiences significant absorption within carbon nanotubes and/or bundles of nanotubes. The potentials used in these calculations assume a conventional form,…
The phase stability and equilibria of carbon dioxide is investigated from 125 -- 325K and 1 -- 10,000 atm using extensive molecular dynamics (MD) simulations and the Two-Phase Thermodynamics (2PT) method. We devise a direct approach for…
The electrochemical oxidation of carbon monoxide adsorbed (COad) on platinum-on-carbon electrodes was studied via a methodology in which pre-adsorbed CO was partially oxidized by applying potentiostatic pulses for certain durations. The…
In the weakly non-ideal gas model [1], the Bose-Einstein condensation at constant pressure is considered. The temperature of transition to the state with condensate is found. Temperature dependences of the total density and condensate…
In this paper is calculated and analyzed the dielectric behavior of carbon dioxide - methanol mixture and evaluate how the correct reproduction of the electrical properties of this molecules influences in the mixture of these two…
Evaporation of a liquid drop surrounded by either vapor of the same fluid, or vapor and air, is usually attributed to vapor diffusion -- which, however, does not apply to the former setting, as pure fluids do not diffuse. The present paper…
The steady state velocity fluctuations of a movable piston located on the top of a vibrated granular gas are studied by means of molecular dynamics simulations. From the second moment of the distribution, a temperature parameter for the…
We present a comprehensive study of the abundance of carbon dioxide in exoplanetary atmospheres in hot, hydrogen-dominated atmospheres. We construct novel analytical models of systems in chemical equilibrium that include carbon monoxide,…
Based on two assumptions, the surface layer is flexible, and the internal energy of the latent heat of vaporization is completely utilized by the atoms for overcoming on the surface resistance of the liquid, the enthalpy of vaporization was…
We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non uniform density profile. Results match quite well as long as the lengthscale of density…
Nitrogen, carbon monoxide, and methane are key materials in the far outer Solar System where their high volatility enables them to sublimate, potentially driving activity at very low temperatures. Knowledge of their vapor pressures and…
Among the many existing molecular models of water, the MB-pol many-body potential has emerged as a remarkably accurate model, capable of reproducing thermodynamic, structural, and dynamic properties across water's solid, liquid, and vapor…
The equilibrium relative humidity values for a number of the most commonly used precipitants in biological macromolecule crystallisation have been measured using a new humidity control device. A simple argument in statistical mechanics…
Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…