Prediction of the phase equilibria of methane hydrates using the direct phase coexistence methodology
The direct phase coexistence method is used for the determination of the three-phase
coexistence line of sI methane hydrates. Molecular dynamics (MD) simulations are carried …
coexistence line of sI methane hydrates. Molecular dynamics (MD) simulations are carried …
Clathrate hydrates: recent advances on CH4 and CO2 hydrates, and possible new frontiers
A Striolo - Molecular Physics, 2019 - Taylor & Francis
Gas hydrates continue to attract enormous attention throughout the energy industry, as both
a hindrance in conventional production and a substantial unconventional resource …
a hindrance in conventional production and a substantial unconventional resource …
Dissociation temperature of gas hydrates through isenthalpic–isobaric molecular dynamics simulations
Molecular simulations are a powerful tool to understand phenomena and obtain properties
of gas hydrate systems. The direct coexistence method (DCM) in the NVT or NPT …
of gas hydrate systems. The direct coexistence method (DCM) in the NVT or NPT …
High-pressure melting curve of platinum from ab initio Z method
AB Belonoshko, A Rosengren - Physical Review B—Condensed Matter and …, 2012 - APS
Pt is widely used as a standard in high-pressure high-temperature experiments. The
available experimental and theoretical data on Pt thermal stability is not consistent. We …
available experimental and theoretical data on Pt thermal stability is not consistent. We …
Influence of electronic entropy on Hellmann-Feynman forces in ab initio molecular dynamics with large temperature changes
The Z method is a popular atomistic simulation method for determining the melting
temperature where a sequence of microcanonical molecular dynamics runs are carried out …
temperature where a sequence of microcanonical molecular dynamics runs are carried out …
Melting curve of SiO2 at multimegabar pressures: implications for gas giants and super-Earths
Ultrahigh-pressure phase boundary between solid and liquid SiO2 is still quite unclear. Here
we present predictions of silica melting curve for the multimegabar pressure regime, as …
we present predictions of silica melting curve for the multimegabar pressure regime, as …
A comparison of different water models for melting point calculation of methane hydrate using molecular dynamics simulations
Molecular dynamics simulation is a powerful tool to understand the gas hydrate nucleation,
growth, and dissociation at molecular level. Prerequisite of super-cooling during gas hydrate …
growth, and dissociation at molecular level. Prerequisite of super-cooling during gas hydrate …
The nucleation of gas hydrates near silica surfaces
Understanding the nucleation and crystal growth of gas hydrates near mineral surfaces and
in confinement are critical to the methane recovery from gas hydrate reservoirs. In this work …
in confinement are critical to the methane recovery from gas hydrate reservoirs. In this work …
A molecular dynamics method to identify the liquidus and solidus in a binary phase diagram
A method is presented adopting the phase coexistence technique within molecular
dynamics simulations to identify the liquidus and solidus of binary systems. The …
dynamics simulations to identify the liquidus and solidus of binary systems. The …
Evaluation of a Simplified Model for Three-Phase Equilibrium Calculations of Mixed Gas Hydrates
In this study, we perform an extensive evaluation of a simple model for hydrate equilibrium
calculations of binary, ternary, and limited quaternary gas hydrate systems that are of …
calculations of binary, ternary, and limited quaternary gas hydrate systems that are of …