Molecular dynamic simulation of CO2 absorption into mixed aqueous solutions MDEA/PZ

Harun, N.; Masiren, Emyra Ezzaty

doi:10.3329/cerb.v19i0.33771

Cited by 12 publications

(2 citation statements)

References 22 publications

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“…The models in this section, as depicted in Figure 4, are constructed in two parts. This includes the generation of a C3S (111) surface slab model and the construction of a water solution model based on the Amorphous Cell calculation in Material Studio [51][52][53][54]. In the separate calculation, one frame is output with a density of 1 g/cm 3 , and the bias temperature is set to 298 K with 1000 loading steps.…”

Section: Ab Initio Molecular Dynamicsmentioning

confidence: 99%

Insight into hydration inhibition mechanism of amino trimethylene phosphonic acid on tricalcium silicate from first‐principles calculations

Zhang,

Xin,

Ding

et al. 2024

Int J of Quantum Chemistry

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Although amino trimethylene phosphoric acid (ATMP) has been widely used as a retarder for Portland cement, its effect on cement hydration is poorly understood at the atomic level. In this study, we combine static calculation and ab initio molecular dynamics (AIMD) simulation to reveal the mechanism of the effect of ATMP on the initial stage of C3S hydration from multiple perspectives, quantitatively analyze the structural reconstruction and charge migration at the ATMP/C3S interface in the aqueous environment. By adsorbing on the surface of C3S, ATMP occupies the adsorption site of water molecules. Compared with the pure C3S surface, the addition of ATMP delays the hydroxylation of the C3S surface and inhibits the formation of Ca‐Ow bonds. This work gives new insights into understanding the hydration of C3S with ATMP and offers new approach of designing new cement retarder at the molecular level.

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Section: Ab Initio Molecular Dynamicsmentioning

confidence: 99%

Insight into hydration inhibition mechanism of amino trimethylene phosphonic acid on tricalcium silicate from first‐principles calculations

Zhang,

Xin,

Ding

et al. 2024

Int J of Quantum Chemistry

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“…The molecular structure design and optimization was the first step. The construction of a simulation box, simulation of an equilibrium and production process, and finally the analysis of the trajectory output 47 are the next three respective steps. The Lorentz−Berthelot laws were applied to all the interaction parameters.…”

Section: Introductionmentioning

confidence: 99%

Effects of a Viscoelastic Surfactant on Supercritical Carbon Dioxide Thickening for Gas Shale Fracturing

et al. 2021

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Among waterless fracturing fluids, supercritical carbon dioxide (Sc-CO 2 ) has been increasingly emphasized in recent years for hydrocarbon recovery from shale. Sc-CO 2 is the most feasible choice to be an alternative to conventional hydraulic fracturing with the ability to alleviate global warming. However, Sc-CO 2 fracturing is encumbered with problems such as poor proppant-carrying capacity, easy sand plugging, large displacement, and high frictional resistance. The main aim of this study is to investigate the thickening of Sc-CO 2 by adding viscoelastic surfactants (VESs) for increasing the proppant-carrying capacity and to understand the preferential adsorption of this thickened Sc-CO 2 over methane on a heterogeneous molecular shale model. From the literature, it was found that a fluorinated polymer provides good CO 2 solubility and also thickens CO 2 . As a result, fluorinated VES, N-ethyl perfluorooctyl sulfonamide (N-ETFOSA), and nonfluorinated VES, N,N,N′-trimethyl-1,3-propanediamine (N,N,N′-TM-1,3-PDA), were used in this study for comparison. The molecular simulation of thickening Sc-CO 2 employing N-ETFOSA and N,N,N′-TM-1,3-PDA was carried out at a temperature and pressure ranging from 298 to 305 K and 100 to 7400 kPa, respectively. Although N,N,N′-TM-1,3-PDA shows better solubility in Sc-CO 2 than N-ETFOSA, both of them cause an increase in the viscosity of Sc-CO 2 by 36 and 156 times, respectively, than its actual viscosity. Adsorption simulations of CO 2 -thickened Sc-CO 2 and methane (CH 4 ) were performed on a heterogeneous molecular shale model. With increasing pressure at a constant temperature, N-ETFOSA-thickened Sc-CO 2 showed better adsorption capacity on the molecular shale model than others. Accordingly, at higher pressure, N-ETFOSA-thickened Sc-CO 2 shows better selectivity over methane. The results of viscosity and adsorption simulations have been validated by literature experiments. Nonetheless, these outstanding simulation findings need more experimental backup to pave their implementation on real field scenarios. Thus, this study helps establish a theoretical ground for the optimization of shale gas extraction from shale plays and makes it viable storage for CO 2 sequestration.

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Free Energy Calculation of CO2 in Cholinium-Based Amino Acid Ionic Liquids

Salehin

Jumbri

Ramli

et al. 2021

Proceedings of the 6th International Conference on Fundamental and Applied Sciences

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Molecular dynamic simulation of CO2 absorption into mixed aqueous solutions MDEA/PZ

Cited by 12 publications

References 22 publications

Insight into hydration inhibition mechanism of amino trimethylene phosphonic acid on tricalcium silicate from first‐principles calculations

Insight into hydration inhibition mechanism of amino trimethylene phosphonic acid on tricalcium silicate from first‐principles calculations

Effects of a Viscoelastic Surfactant on Supercritical Carbon Dioxide Thickening for Gas Shale Fracturing

Free Energy Calculation of CO2 in Cholinium-Based Amino Acid Ionic Liquids

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