Simulation of the THF hydrate–water interfacial free energy from computer simulation
In this work, the tetrahydrofuran (THF) hydrate–water interfacial free energy is determined at
500 bar, at one point of the univariant two-phase coexistence line of the THF hydrate, by …
500 bar, at one point of the univariant two-phase coexistence line of the THF hydrate, by …
Three-phase equilibria of hydrates from computer simulation. III. Effect of dispersive interactions in the methane and carbon dioxide hydrates
In this work, the effect of the range of dispersive interactions in determining the three-phase
coexistence line of the CO 2 and CH 4 hydrates has been studied. In particular, the …
coexistence line of the CO 2 and CH 4 hydrates has been studied. In particular, the …
Study of CO2-hydrate formation in contact with bulk nanobubbles: An investigation from experiment and molecular-dynamics simulations
Abstract Hypothesis Nanobubbles (NBs) have been extensively investigated as a
sustainable promoter for gas hydrate nucleation, which also contribute to the hydrate …
sustainable promoter for gas hydrate nucleation, which also contribute to the hydrate …
Prediction of the univariant two-phase coexistence line of the tetrahydrofuran hydrate from computer simulation
In this work, the univariant two-phase coexistence line of the tetrahydrofuran (THF) hydrate
is determined from 100 to 1000 bar by molecular dynamics simulations. This study is carried …
is determined from 100 to 1000 bar by molecular dynamics simulations. This study is carried …
Dissociation line and driving force for nucleation of the nitrogen hydrate from computer simulation. II. Effect of multiple occupancy
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 …
simulation using the TIP4P/Ice model for water and the TraPPE force field for N 2. This work …
Porous solids for energy applications
Although solids are usually quite dense, cavities or pores can exist or form in their structure
for certain families of materials, including clathrates, metal-and covalent-organic frameworks …
for certain families of materials, including clathrates, metal-and covalent-organic frameworks …
Nucleation of multi-species crystals: methane cleatrate hydrates, a playground for classical force models
Nucleation and growth of methane clathrate hydrates is an exceptional playground to study
crystallisation of multi-component, host-guest crystallites when one of the species forming …
crystallisation of multi-component, host-guest crystallites when one of the species forming …