Recent advances in thermodynamics and nucleation of gas hydrates using molecular modeling

Veesam, Shivanand Kumar; Ravipati, Srikanth; Punnathanam, Sudeep N.

doi:10.1016/j.coche.2019.01.003

Cited by 8 publications

(4 citation statements)

References 47 publications

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“…In addition, MD has been considered a robust technique used to investigate crystal growth mechanisms [ 102 , 103 ], the solid/liquid and gas/liquid interfaces [ 104 , 105 , 106 , 107 ]. Several parameters were observed, such as potential energy changes, MSD of molecules, the number of methane molecules close to the solid/liquid interface, and the position of liquid/solid interfaces with time.…”

Section: Modeling Regarding Dissociation and Formation Of Gas Hydratementioning

confidence: 99%

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Numerical Simulation on the Dissociation, Formation, and Recovery of Gas Hydrates on Microscale Approach

Sholihah

Sean

2021

Molecules

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Investigations into the structures of gas hydrates, the mechanisms of formation, and dissociation with modern instruments on the experimental aspects, including Raman, X-ray, XRD, X-CT, MRI, and pore networks, and numerical analyses, including CFD, LBM, and MD, were carried out. The gas hydrate characteristics for dissociation and formation are multi-phase and multi-component complexes. Therefore, it was important to carry out a comprehensive investigation to improve the concept of mechanisms involved in microscale porous media, emphasizing micro-modeling experiments, 3D imaging, and pore network modeling. This article reviewed the studies, carried out to date, regarding conditions surrounding hydrate dissociation, hydrate formation, and hydrate recovery, especially at the pore-scale phase in numerical simulations. The purpose of visualizing pores in microscale sediments is to obtain a robust analysis to apply the gas hydrate exploitation technique. The observed parameters, including temperature, pressure, concentration, porosity, saturation rate, and permeability, etc., present an interrelationship, to achieve an accurate production process method and recovery of gas hydrates.

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Section: Modeling Regarding Dissociation and Formation Of Gas Hydratementioning

confidence: 99%

“…Replacement feasibility is interpreted from kinetic and thermodynamic factors, as well as various forms of CO 2 [23,102,123,124]. In addition, the difference in the phase equilibrium for methane hydrates and CO 2 hydrates can decrease the possibility of replacement reactions [121,123].…”

Section: Replacement Process Of Ch 4 By Injection Of Comentioning

confidence: 99%

Numerical Simulation on the Dissociation, Formation, and Recovery of Gas Hydrates on Microscale Approach

Sholihah

Sean

2021

Molecules

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“…In particular metadynamics has been widely applied for modeling (bio)chemical processes, such as the nucleation and growth of carbon nano-tubes, [39][40][41] proton transfers, [42][43][44] conformations of biomolecules in solution, 28,[45][46][47] as well as their binding at inorganic surfaces. [48][49][50] Also the herein utilized VES procedure [17][18][19][20][21][22][23] has been employed for modeling of molecular conformations in solutions, 18,51 crystal nucleation, 21,30 whereas the ability of VES to handle large sets of CVs have enabled simulations of protein folding.…”

Section: Introductionmentioning

confidence: 99%

Improved reweighting protocols for variationally enhanced sampling simulations with multiple walkers

Stevensson¹,

Edén²

2023

Phys. Chem. Chem. Phys.

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“…Based on the van der Waals-Platteeuw (vdW-P) model [19], many thermodynamic models were developed to calculate P-T conditions for HL w V three-phase equilibrium of gas hydrates (including CO 2 hydrate). In recent years, great improvements on the vdW-P model included the calculation of interaction potentials between gas molecules and water molecules using ab initio methods or quantum mechanics [17,18,[20][21][22][23][24][25][26][27][28], taking into account effects of lattice distortion and guest-guest interactions (which is essential for modeling multiple occupancy of small guests) by extension of the vdW-P model or using alternative methods [29][30][31][32][33][34][35].…”

Section: Introductionmentioning

confidence: 99%

An Accurate Model to Calculate CO2 Solubility in Pure Water and in Seawater at Hydrate–Liquid Water Two-Phase Equilibrium

Sun

Geng

et al. 2021

Minerals

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Understanding of CO2 hydrate–liquid water two-phase equilibrium is very important for CO2 storage in deep sea and in submarine sediments. This study proposed an accurate thermodynamic model to calculate CO2 solubility in pure water and in seawater at hydrate–liquid water equilibrium (HLWE). The van der Waals–Platteeuw model coupling with angle-dependent ab initio intermolecular potentials was used to calculate the chemical potential of hydrate phase. Two methods were used to describe the aqueous phase. One is using the Pitzer model to calculate the activity of water and using the Poynting correction to calculate the fugacity of CO2 dissolved in water. Another is using the Lennard–Jones-referenced Statistical Associating Fluid Theory (SAFT-LJ) equation of state (EOS) to calculate the activity of water and the fugacity of dissolved CO2. There are no parameters evaluated from experimental data of HLWE in this model. Comparison with experimental data indicates that this model can calculate CO2 solubility in pure water and in seawater at HLWE with high accuracy. This model predicts that CO2 solubility at HLWE increases with the increasing temperature, which agrees well with available experimental data. In regards to the pressure and salinity dependences of CO2 solubility at HLWE, there are some discrepancies among experimental data. This model predicts that CO2 solubility at HLWE decreases with the increasing pressure and salinity, which is consistent with most of experimental data sets. Compared to previous models, this model covers a wider range of pressure (up to 1000 bar) and is generally more accurate in CO2 solubility in aqueous solutions and in composition of hydrate phase. A computer program for the calculation of CO2 solubility in pure water and in seawater at hydrate–liquid water equilibrium can be obtained from the corresponding author via email.

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Recent advances in thermodynamics and nucleation of gas hydrates using molecular modeling

Cited by 8 publications

References 47 publications

Numerical Simulation on the Dissociation, Formation, and Recovery of Gas Hydrates on Microscale Approach

Numerical Simulation on the Dissociation, Formation, and Recovery of Gas Hydrates on Microscale Approach

Improved reweighting protocols for variationally enhanced sampling simulations with multiple walkers

An Accurate Model to Calculate CO2 Solubility in Pure Water and in Seawater at Hydrate–Liquid Water Two-Phase Equilibrium

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