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 …
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 …
Determining the three-phase coexistence line in methane hydrates using computer simulations
Molecular dynamics simulations have been performed to estimate the three-phase (solid
hydrate-liquid water-gaseous methane) coexistence line for the water-methane binary …
hydrate-liquid water-gaseous methane) coexistence line for the water-methane binary …
Molecular rotations, multiscale order, hyperuniformity, and signatures of metastability during the compression/decompression cycles of amorphous ices
We model, via large-scale molecular dynamics simulations, the isothermal compression of
low-density amorphous ice (LDA) to generate high-density amorphous ice (HDA) and the …
low-density amorphous ice (LDA) to generate high-density amorphous ice (HDA) and the …
Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations
In this work, we shall estimate via computer simulations the homogeneous nucleation rate
for the methane hydrate at 400 bars for a supercooling of about 35 K. The TIP4P/ICE model …
for the methane hydrate at 400 bars for a supercooling of about 35 K. The TIP4P/ICE model …
A potential model for methane in water describing correctly the solubility of the gas and the properties of the methane hydrate
We have obtained the excess chemical potential of methane in water, over a broad range of
temperatures, from computer simulation. The methane molecules are described as simple …
temperatures, from computer simulation. The methane molecules are described as simple …
Molecular dynamics simulations of methane hydrate decomposition
EM Myshakin, H Jiang, RP Warzinski… - The Journal of Physical …, 2009 - ACS Publications
Molecular dynamics simulations have been carried out to study decomposition of methane
hydrate at different cage occupancies. The decomposition rate is found to depend …
hydrate at different cage occupancies. The decomposition rate is found to depend …
The growth of structure I methane hydrate from molecular dynamics simulations
The key factors that affect the growth of methane hydrates are identified using molecular
dynamics simulations. The three-phase molecular models consisting of methane gas, liquid …
dynamics simulations. The three-phase molecular models consisting of methane gas, liquid …
Water–methanol mixtures: topology of hydrogen bonded network
I Bakó, T Megyes, S Bálint, T Grósz… - Physical Chemistry …, 2008 - pubs.rsc.org
Molecular dynamics simulation has been performed to study the structure of water–methanol
mixtures. Besides the evaluation of partial radial distribution functions describing the …
mixtures. Besides the evaluation of partial radial distribution functions describing the …