Molecular Dynamics simulation study of the performance of different inhibitors for methane hydrate growth

Castillo-Borja, Florianne; Bravo-Sánchez, Ulises I.

doi:10.1016/j.molliq.2021.116510

Cited by 23 publications

(13 citation statements)

References 52 publications

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“…They further argued that PILs are better than or comparable to other ILs due to their cost-effective advantage. The use of [TMA][Cl] (a protic IL) prevents the growth of methane hydrate more than aprotic ILs due to increased hydrogen bonds between its molecules and water …”

Section: Hydrate Phase Behavior Data In Ionic Liquidsmentioning

confidence: 99%

“…The hydrate phase behavior inhibition mechanism in the presence of ILs is mainly controlled by the disruption of their water activity on the stabilized hydrate cages via hydrogen bond interactions. , Not to make a generalized claim, this behavior is IL specific and is highly affected by the IL moieties, molecular structures, and sizes (Figure ). As illustrated in Figure , IL anions and cations behaviors are the two main properties that describe their hydrate inhibition mechanisms.…”

Section: Hydrate Phase Behavior Data In Ionic Liquidsmentioning

confidence: 99%

“…This is achieved by predicting the properties of the interaction between the hydrate crystals and/or water molecules and the ILs. Simulation softwares such as TINKER, COSMO-RS, GROMACS, and Gaussian has found relevance in IL THI simulations. GROMACS, Gaussian, and TINKER involve complex molecular level simulations considering all phases in a hydrate formation system.…”

Section: Molecular Simulation Perspectivementioning

confidence: 99%

“…Table summarizes the molecular dynamics (MD) simulation studies on hydrate phase behavior in ILs. Castillo-Borja and Bravo-Sánchez investigated the THI behavior of ILs using GROMACS 2019.4 at 10 MPa and 275 K and observed that PILs strongly inhibit hydrate formations by altering the structural order parameters (F 3 and F 4 ) of water molecules. Also, PILs reduce the number of active hydrogen bonds between water molecules in the hydrate crystal structure.…”

Section: Molecular Simulation Perspectivementioning

confidence: 99%

“…The use of [TMA][Cl] (a protic IL) prevents the growth of methane hydrate more than aprotic ILs due to increased hydrogen bonds between its molecules and water. 73 The incorporation of functional groups in the IL cations reduces the IL hydrate inhibition performance as shown in Figure 5. The incorporation of the −OH group in imidazolium and ammonium cations with Cl − anions reduced their hydrate inhibition efficiency by 42%, 29,36 and increasing the chain length of [OH-EMIM] + to [OH-EMMIM] + further caused about 10% inhibition impact on hydrate phase behavior.…”

Section: Hydrate Phase Behavior Data In Ionic Liquidsmentioning

confidence: 99%

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Ionic Liquids as Gas Hydrate Thermodynamic Inhibitors

Bavoh

Nashed

Rehman

et al. 2021

Ind. Eng. Chem. Res.

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Ionis liquids (ILs) are promising novel thermodynamic gas hydrate inhibitors (THIs) that have gained an ongoing experimental and modeling research prospect over a decade. In view of this, the path to developing desirable ionic liquids THIs depends on understanding the state-of-the-art methods of ILs hydrate inhibition impacts and factors that influence their performance. This review provides a holistic summary of the use of ILs as THIs. Almost all the available thermodynamic hydrate inhibition data of different gas systems in the presence of ILs at varying concentrations were critically reviewed and analyzed. Also, all ILs hydrate-related phase behavior modeling studies and their prediction accuracies are discussed in this work. The hydrate phase boundary inhibition effects of each IL are provided alongside factors that affect their inhibition performance. The study showed that IL cations, anions, and chain length characteristics control their hydrate inhibition impacts. By far, a narrow hydrate suppression temperature window below 3 K at 10 wt % IL concentration has been achieved with accurate predictions using various models. This narrow THI performance window could be enhanced by exploring novel IL families with low molecular weights, well-optimized cation–anion interactions, and active hydrogen bonding interactive functionalities. The findings presented in this work are relevant for future IL-related breakthrough research in hydrate inhibition technologies.

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Section: Hydrate Phase Behavior Data In Ionic Liquidsmentioning

confidence: 99%