A DFT based equilibrium study of a chemical mixture Tachyhydrite and their lower hydrates for long term heat storage

Pathak, AD Amar; Nedea, SV Silvia; Rindt, Ccm Camilo; Smeulders, David

doi:10.1088/1742-6596/745/3/032003

Cited by 5 publications

(4 citation statements)

References 18 publications

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Section: Methodology and Computational Detailsmentioning

confidence: 99%

“…51 The GGA-DFT method at the PW91 or PBE level is known to reproduce accurately the structural, magnetic, thermal and thermodynamic properties of Mg and Ca based salt hydrates. [31][32][33]35,52,53 In the present study, the molecular structures of the chemical mixtures Ca reversible dehydration reactions (refer to eq 1) of the chemical mixtures per mole of H 2 O can be expressed as…”

Section: ■ Methodology and Computational Detailsmentioning

confidence: 99%

“…The exchange-correlation energy is calculated under the generalized gradient approximation (GGA) using a double-polarized triple-ζ basis set . The GGA-DFT method at the PW91 or PBE level is known to reproduce accurately the structural, magnetic, thermal and thermodynamic properties of Mg and Ca based salt hydrates. − ,,, …”

Section: Methodology and Computational Detailsmentioning

confidence: 99%

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First-Principles Study of Chemical Mixtures of CaCl₂ and MgCl₂ Hydrates for Optimized Seasonal Heat Storage

et al. 2017

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Chloride-based salt hydrates form a promising class of thermochemical materials (TCMs), having high storage capacity and fast kinetics. In the charging cycles of these hydrates however hydrolysis might appear along with dehydration. The HCl produced during the hydrolysis degrades and corrodes the storage system. Our GGA-DFT results show that the enthalpy charge during proton formation (an important step in hydrolysis) is much higher for CaCl2·2H2O (33.75 kcal/mol) than for MgCl2·2H2O (19.55 kcal/mol). This is a strong indicator that hydrolysis can be minimized by appropriate chemical mixing of CaCl2 and Mg Cl2 hydrates, which is also confirmed by recent experimental studies. GGA-DFT calculations were performed to obtain and analyze the optimized structures, charge distributions, bonding indicators and harmonic frequencies of various chemical mixtures hydrates and compared them to their elementary salts hydrates. We have further assessed the equilibrium products concentration of dehydration/hydrolysis of the chemical mixtures under a wide range of operating conditions. We observed that chemical mixing leads to an increase of the onset hydrolysis temperature with a maximum value of 79 K, thus increasing the resistance against hydrolysis with respect to the elementary salt hydrates. We also found that the chemical mixing of CaCl2 and MgCl2 hydrates widens the operating dehydration temperature range by a maximum value of 182 K (CaMg2Cl6·2H2O) and lowers the binding enthalpy with respect to the physical mixture by ≈65 kcal/mol for TCM based heat storage systems.

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Section: Methodology and Computational Detailsmentioning

confidence: 99%

Section: ■ Methodology and Computational Detailsmentioning

confidence: 99%

Section: Methodology and Computational Detailsmentioning

confidence: 99%

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First-Principles Study of Chemical Mixtures of CaCl₂ and MgCl₂ Hydrates for Optimized Seasonal Heat Storage

et al. 2017

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“…Smeets et al 72 75,76 Chemical mixing can promote them formed as complex, which is conducive to inhibiting hydrolysis. Figure 19 shows the structure of chemical mixture.…”

Section: Reaction Pathwaysmentioning

confidence: 99%

Study on the sorption mechanism of middle‐low temperature sorption thermal storage materials from the microscale simulation: A review

2021

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Middle-low temperature sorption thermal storage materials (STSMs), which are widely applied in the waste heat utilization, can overcome the mismatch of thermal energy between supply and consumption. Many researchers have paid more attention to its complicated mechanism, particularly in the chemisorption process. Unlike the scientific experiment, microscale simulation has an immerse advantage of its low costs, high security, and high precision, which exploring the sorption mechanism at a molecular level. In this review, the microscale simulation method and its application in researching the sorption mechanism are summarized. We mainly stuck in three commonly microscale simulation methods: density functional theory, molecular dynamics, and Monte Carlo method. The diffusion, sorption isotherm and sorption heat, sorption dynamics, chemical reaction pathways, and structural stability are comprehensively examined, which illustrating how the interaction between adsorbate and adsorbent influences the properties of kinetics, thermodynamics, chemistry, and structure.Updating the algorithm, developing the multiscale simulation, establishing a database is promising to extend its application range of design the novel STSMs. Furthermore, as a smart bottom-up method for designing materials, combing with experiment, theoretical calculation, and other burgeoning technology will shorten the time cycle from development to market.

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Mechanism of surface hydration of potassium carbonate: Insights from first-principles simulations

Lin

Xiao

Zhao

et al. 2020

Applied Surface Science

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A DFT based equilibrium study of a chemical mixture Tachyhydrite and their lower hydrates for long term heat storage

Cited by 5 publications

References 18 publications

First-Principles Study of Chemical Mixtures of CaCl₂ and MgCl₂ Hydrates for Optimized Seasonal Heat Storage

First-Principles Study of Chemical Mixtures of CaCl₂ and MgCl₂ Hydrates for Optimized Seasonal Heat Storage

Study on the sorption mechanism of middle‐low temperature sorption thermal storage materials from the microscale simulation: A review

Mechanism of surface hydration of potassium carbonate: Insights from first-principles simulations

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A DFT based equilibrium study of a chemical mixture Tachyhydrite and their lower hydrates for long term heat storage

Cited by 5 publications

References 18 publications

First-Principles Study of Chemical Mixtures of CaCl2 and MgCl2 Hydrates for Optimized Seasonal Heat Storage

First-Principles Study of Chemical Mixtures of CaCl2 and MgCl2 Hydrates for Optimized Seasonal Heat Storage

Study on the sorption mechanism of middle‐low temperature sorption thermal storage materials from the microscale simulation: A review

Mechanism of surface hydration of potassium carbonate: Insights from first-principles simulations

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Product

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First-Principles Study of Chemical Mixtures of CaCl₂ and MgCl₂ Hydrates for Optimized Seasonal Heat Storage

First-Principles Study of Chemical Mixtures of CaCl₂ and MgCl₂ Hydrates for Optimized Seasonal Heat Storage