A comparison of different water models for melting point calculation of methane hydrate using molecular dynamics simulations

Choudhary, Nilesh; Chakrabarty, Suman; Roy, Sudip; Kumar, Rajnish

doi:10.1016/j.chemphys.2018.08.036

Cited by 26 publications

(22 citation statements)

References 61 publications

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“…As for the influence of different potential parameters, it is pointed out that different water models may lead to different phase behavior in decomposition. 26 SPC/E and TIP4P water models shows similar results and can both present the decomposition process of methane hydrate appropriately. Compared with water models, the applications of the TraPPE methane model and the 5-point methane model 27 reveal that the selection of methane potential function has much weaker effect on the decomposition.…”

Section: Introductionmentioning

confidence: 65%

“…The existence of empty cage greatly reduces the stability of the hydrate lattice and accelerates the decomposition. As for the influence of different potential parameters, it is pointed out that different water models may lead to different phase behavior in decomposition . SPC/E and TIP4P water models shows similar results and can both present the decomposition process of methane hydrate appropriately.…”

Section: Introductionmentioning

confidence: 99%

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Decomposition dynamics of dodecahedron and tetrakaidecahedron structures in methane hydrate by molecular simulations

Liang

Wang

et al. 2020

Asia-Pacific J Chem Eng

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The decomposition of dodecahedron and tetrakaidecahedron in methane hydrate is studied by molecular dynamics simulation. For each single cage‐like structure, the decomposition is divided into three stages according to the different characteristics in each stage. The interaction from each part of the system to the single cage‐like structure is analyzed. The feature of hydrogen bond and the transformation in vibration density of states of oxygen during decomposition are investigated. The influences of heat flow disturbance and different initial temperature are estimated. The results show that for two different size structures, the time required by each stage is different. However, the percentage of residual hydrogen bond basically keeps the same. When decomposing, the total interaction energy to the cage‐like structure increases and the vibration density of states of oxygen in cage‐like structure converts more similar to that in liquid water. It suggests that heat flow disturbances and higher initial temperature may exacerbate the decomposition of single cage‐like structure.

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Section: Introductionmentioning

confidence: 65%

Section: Introductionmentioning

confidence: 99%

Decomposition dynamics of dodecahedron and tetrakaidecahedron structures in methane hydrate by molecular simulations

Liang

Wang

et al. 2020

Asia-Pacific J Chem Eng

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“…Choudhary et al calculated the melting points of methane hydrate using TIP4P/ICE, TIP4P/2005, TIP4P, and SPC/E water models, respectively. The results showed that the melting points for methane hydrate at 10 MPa calculated by TIP4P/ICE and TIP4P/2005 water models were 325 K and 295 K, respectively, higher than that of the experimental results, while the melting points calculated by TIP4P and SPC/E models were between 270 and 265 K, lower than that of the experimental output [50]. Therefore, it is important to evaluate a more suitable water model under given thermodynamic conditions.…”

Section: H 2 O Force Field Modelmentioning

confidence: 87%

Overview of Molecular Dynamics Simulation of Natural Gas Hydrate at Nanoscale

Qin

Bian

et al. 2021

Geofluids

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As a dynamic research method for molecular systems, molecular dynamic (MD) simulation can represent physical phenomena that cannot be realized by experimental means and discuss the microscopic reaction mechanism of things from the molecular level. In this paper, the previous research results were reviewed. First, the MD simulation process was briefly described, then, the applicability of different molecular force fields in the natural gas hydrate (NGH) system was discussed, and finally, the application of MD simulation in the formation and decomposition law of NGH was summarized from the perspective of NGH mining. The results show that the selection of water molecular force field has a great influence on the simulation results, and the evaluation of water model applicable to the simulation of NGH under different thermodynamic states is still an open research field that needs to be paid attention to. The effect of surface properties of porous media (such as crystallinity and hydrophilicity) on hydrate needs to be further studied. Compared with thermodynamic inhibitors, kinetic inhibitors (such as amino acids) have more promising research prospects, and further research can be carried out in the screening of efficient kinetic inhibitors in the future.

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“…At present, there is no model that can perfectly characterize the molecules under all temperature and pressure conditions. [50] Figure 13. AOP of water molecules in methane hydrate adding methanol under different temperature.…”

Section: Effect Of Methanol Additive On Decomposition Ratementioning

confidence: 99%

Molecular Dynamics Simulation of Methane Hydrate Decomposition in the Presence of Alcohol Additives

et al. 2019

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The decomposition process of methane hydrate in pure water and methanol aqueous solution was studied by molecular dynamics simulation. The effects of temperature and pressure on hydrate structure and decomposition rate are discussed. The results show that decreasing pressure and increasing temperature can significantly enhance the decomposition rate of hydrate. After adding a small amount of methanol molecules, bubbles with a diameter of about 2 nm are formed, and the methanol molecules are mainly distributed at the gas‐liquid interface, which greatly accelerates the decomposition rate and gas‐liquid separation efficiency. The radial distribution function and sequence parameter analysis show that the water molecules of the undecomposed hydrate with ordered ice‐like configuration at a temperature of 275 K evolve gradually into a long‐range disordered liquid structure in the dynamic relaxation process. It was found that at temperatures above 280 K and pressures between 10 atm and 100 atm, the pressure has no significant effect on hydrate decomposition rate, but when the pressure is reduced to 1 atm, the decomposition rate increases sharply. These findings provided a theoretical insight for the industrial exploitation of hydrates.

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A comparison of different water models for melting point calculation of methane hydrate using molecular dynamics simulations

Cited by 26 publications

References 61 publications

Decomposition dynamics of dodecahedron and tetrakaidecahedron structures in methane hydrate by molecular simulations

Decomposition dynamics of dodecahedron and tetrakaidecahedron structures in methane hydrate by molecular simulations

Overview of Molecular Dynamics Simulation of Natural Gas Hydrate at Nanoscale

Molecular Dynamics Simulation of Methane Hydrate Decomposition in the Presence of Alcohol Additives

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