相关论文: Three-phase equilibria of hydrates from computer s…
In this work, the effects of finite size on the determination of the three-phase coexistence temperature ($T_3$) of carbon dioxide (CO$_2$) hydrate have been studied by molecular dynamic simulations and using the direct coexistence…
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…
We investigate the three-phase coexistence line of ethane (C$_2$H$_6$) hydrate through molecular dynamics simulations using the direct coexistence approach. In this framework, C$_2$H$_6$ sI hydrate, aqueous, and pure guest phases are…
Molecular dynamics simulations have been performed to determine the three-phase coexistence temperature for a methane hydrate system in equilibrium with a NaCl solution and a methane gas phase. The direct coexistence technique is used…
Clathrate hydrates are vital in energy research and environmental applications. Understanding their stability is crucial for harnessing their potential. In this work, we employ direct coexistence simulations to study finite-size effects in…
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…
Carbon dioxide (CO2) hydrates hold promising applications in capturing and separating CO2 for climate change mitigation. Understanding their behavior at the molecular level is therefore essential, and computer simulations have become…
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…
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…
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…
The collective dynamics in liquid water is an active research topic experimentally, theoretically and via simulations. Here, ab initio molecular dynamics simulations are reported in heavy and ordinary water at temperature 323.15 K, or…
We use three-flavor chiral perturbation theory ($\chi$PT) to calculate the pressure, light and $s$-quark condensates of QCD in the confined phase at finite temperature to ${\cal O}(p^6)$ in the low-energy expansion. We also include…
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…
The phase diagram of natural neon has been calculated for temperatures in the range 17-50 K and pressures between 0.01 and 2000 bar. The phase coexistence between solid, liquid, and gas phases has been determined by the calculation of the…
We report a computer simulation study of a model gel-former obtained by modifying the three-body interactions of the Stillinger-Weber potential for silicon. This modification reduces the average coordination number and consequently shifts…
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$_2$. We use the solubility method proposed recently by some of us…
The equilibrium phase behaviour of hard spheres with size polydispersity is studied theoretically. We solve numerically the exact phase equilibrium equations that result from accurate free energy expressions for the fluid and solid phases,…
Based on mesoscale lattice Boltzmann simulations with the "Shan-Chen" model, we explore the influence of thermocapillarity on the break-up properties of fluid threads in a microfluidic T-junction, where a dispersed phase is injected…
We study the dynamics of the quantum phase distribution associated with the reduced density matrix of a system for a number of situations of practical importance, as the system evolves under the influence of its environment, interacting via…