Perspectives on molecular simulation of clathrate hydrates: Progress, prospects and challenges
In this review, the intriguing properties of clathrate hydrates shall be discussed, as well as
their environmental impact and prospects for energy exploitation in industry. In particular, the …
their environmental impact and prospects for energy exploitation in industry. In particular, the …
A review on simulation of methane production from gas hydrate reservoirs: Molecular dynamics prospective
Hydrate reservoirs have steadily emerged as an important contributor in energy storage. To
better understand the role of hydrates in gas production, it is vital to know the challenges …
better understand the role of hydrates in gas production, it is vital to know the challenges …
Synchrotron X‐ray computed microtomography study on gas hydrate decomposition in a sedimentary matrix
L Yang, A Falenty, M Chaouachi… - Geochemistry …, 2016 - Wiley Online Library
In‐situ synchrotron X‐ray computed microtomography with sub‐micrometer voxel size was
used to study the decomposition of gas hydrates in a sedimentary matrix. Xenon‐hydrate …
used to study the decomposition of gas hydrates in a sedimentary matrix. Xenon‐hydrate …
Solubility of methane in water: Some useful results for hydrate nucleation
In this paper, the solubility of methane in water along the 400 bar isobar is determined by
computer simulations using the TIP4P/Ice force field for water and a simple LJ model for …
computer simulations using the TIP4P/Ice force field for water and a simple LJ model for …
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 …
Effect of bubble formation on the dissociation of methane hydrate in water: A molecular dynamics study
We investigate the dissociation of methane hydrate in liquid water using molecular dynamics
simulations. As dissociation of the hydrate proceeds, methane molecules are released into …
simulations. As dissociation of the hydrate proceeds, methane molecules are released into …
Molecular dynamics simulation of CO2 hydrates: Prediction of three phase coexistence line
The three phase equilibrium line (hydrate-liquid water-liquid carbon dioxide) has been
estimated for the water+ carbon dioxide binary mixture using molecular dynamics simulation …
estimated for the water+ carbon dioxide binary mixture using molecular dynamics simulation …
A comprehensive review on molecular dynamics simulation studies of phenomena and characteristics associated with clathrate hydrates
Clathrate hydrates or gas hydrates have received worldwide attention due to their potential
to be utilized in various sustainable technologies. The hydrate-based industrial applications …
to be utilized in various sustainable technologies. The hydrate-based industrial applications …
Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures
Many-body potential energy functions (PEFs) based on the TTM-nrg and MB-nrg theoretical/
computational frameworks are developed from coupled cluster reference data for neat …
computational frameworks are developed from coupled cluster reference data for neat …
Machine learning-assisted MD simulation of melting in superheated AlCu validates the Classical Nucleation Theory
The validity of the Classical Nucleation Theory (CNT), the standard tool for describing and
predicting nucleation kinetics in metastable systems, has been under scrutiny for almost a …
predicting nucleation kinetics in metastable systems, has been under scrutiny for almost a …