Fundamentals and applications of gas hydrates
Fundamental understanding of gas hydrate formation and decomposition processes is
critical in many energy and environmental areas and has special importance in flow …
critical in many energy and environmental areas and has special importance in flow …
Perspectives on molecular simulation of clathrate hydrates: Progress, prospects and challenges
NJ English, JMD MacElroy - Chemical Engineering Science, 2015 - Elsevier
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 …
Simulating water with rigid non-polarizable models: a general perspective
C Vega, JLF Abascal - Physical Chemistry Chemical Physics, 2011 - pubs.rsc.org
Over the last forty years many computer simulations of water have been performed using
rigid non-polarizable models. Since these models describe water interactions in an …
rigid non-polarizable models. Since these models describe water interactions in an …
Homogeneous nucleation of methane hydrates: Unrealistic under realistic conditions
BC Knott, V Molinero, MF Doherty… - Journal of the American …, 2012 - ACS Publications
Methane hydrates are ice-like inclusion compounds with importance to the oil and natural
gas industry, global climate change, and gas transportation and storage. The molecular …
gas industry, global climate change, and gas transportation and storage. The molecular …
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 …
Methane hydrate nucleation rates from molecular dynamics simulations: Effects of aqueous methane concentration, interfacial curvature, and system size
Methane hydrate nucleation rates are reported from over 200 μs of molecular dynamics
simulations across a range of thermodynamic conditions and varying degrees of methane …
simulations across a range of thermodynamic conditions and varying degrees of methane …
Homogeneous nucleation of methane hydrate in microsecond molecular dynamics simulations
S Sarupria, PG Debenedetti - The journal of physical chemistry …, 2012 - ACS Publications
We report atomistically detailed molecular dynamics simulations of homogeneous
nucleation of methane hydrate in bulk aqueous phase in the absence of any interface …
nucleation of methane hydrate in bulk aqueous phase in the absence of any interface …
Molecular mechanisms by which tetrahydrofuran affects CO2 hydrate Growth: Implications for carbon storage
Gas hydrates have attracted significant fundamental and applied interests due to their
important role in various technological and environmental processes. More recently, gas …
important role in various technological and environmental processes. More recently, gas …
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 …
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 …