Related papers: Dissociation line and driving force for nucleation…
In this work, we determine the dissociation line of the nitrogen (N$_{2}$) hydrate by computer simulation using the TIP4P/Ice model for water and the TraPPE force field for N$_{2}$. This work is the natural extension of our previous paper…
In this work, we determine the dissociation temperature of the hydrogen (H$_2$) hydrate by computer simulation using two different methods. In both cases, the molecules of water and H$_2$ are modeled using the TIP4P/Ice and a modified…
In this paper, the solubility of carbon dioxide (CO$_{2}$) in water along the isobar of 400 bar is determined by computer simulations using the well-known TIP4P/Ice force field for water and TraPPE model for CO$_{2}$. In particular, the…
We investigate the effect of pressure on the carbon dioxide (CO$_{2}$) hydrate-water interfacial free energy along its dissociation line using advanced computer simulation techniques. In previous works, we have determined the interfacial…
We investigate the nucleation of carbon dioxide (CO$_2$) hydrates from carbon dioxide aqueous solutions by means of molecular dynamics simulations using the TIP4P/Ice and the TraPPE models for water and CO$_2$ respectively. We work at 400…
In this work, the cryoscopic decrease effect, as a function of the NaCl concentration, on the carbon dioxide (CO$_2$) hydrate dissociation line conditions has been determined through molecular dynamic simulations. In particular, we have…
In this work, the univariant two-phase coexistence line of the hydrate of tetrahydrofuran (THF) is determined from 100 to 1000 bar by molecular dynamics simulations. The study is carried out by putting in contact a THF hydrate phase with a…
In this work, the tetrahydrofuran (THF) hydrate-water interfacial free energy is determined at $500\,\text{bar}$, at one point of the univariant two-phase coexistence line of the THF hydrate, by molecular dynamics simulation. The Mold…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
To predict the radiative forcing of clouds it is necessary to know the rate with which ice homogeneously nucleates in supercooled water. Such rate is often measured in drops to avoid the presence of impurities. At large supercooling small…
Carbon dioxide hydrates are ice-like nonstoichiometric inclusion solid compounds with importance to global climate change, and gas transportation and storage. The thermodynamic and kinetic mechanisms that control carbon dioxide nucleation…
(1) Introduction: New technologies that leverage gas hydrates phenomena include carbon capture and sequestrations. These processes are often semi-continuous and require regulation of the system's flow properties for proper operation.…
In this work, the effect of the range of the dispersive interactions in the determination of the three-phase coexistence line of the CO$_2$ and CH$_4$ hydrates has been studied. In particular, the temperature ($T_3$) at which solid hydrate,…
We use our recently proposed accelerated dynamics algorithm (Tiwary & van de Walle, 2011) to calculate temperature and stress dependence of activation free energy for surface nucleation of dislocations in pristine Gold nanopillars under…
We present a path-integral Monte Carlo study of dissociation in dense hydrogen ($1.75 \leq r_s \leq 2.2$, with $r_s$ the Wigner sphere radius). As temperature is lowered from $10^5$ to 5000 K, a molecular hydrogen gas forms spontaneously…
We report a combined experimental and theoretical study of collision-induced dipolar relaxation in a cold spin-polarized gas of atomic nitrogen (N). We use buffer gas cooling to create trapped samples of 14N and 15N atoms with densities…
In this work, we evaluate by means of computer simulations the rate for ice homogeneous nucleation for several water models such as TIP4P, TIP4P/2005,TIP4P/ICE, and mW (following the same procedure as in Sanz et al. [J. Am. Chem. Soc.135,…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…
The degradation of liquid dispersed titanium (IV) sulphide (TiS$_2$) is studied from the point of view of oxidisation. TiS$_2$ is a layered two-dimensional nanomaterial, with potential for energy storage applications. However, flakes in…
We estimate the liquid-vapour surface tension from simulations of TIP4P/2005 water nanodroplets of size $N$=100 to 2880 molecules over a temperature $T$ range of 180 K to 300 K. We compute the planar surface tension $\gamma_p$, the…