Mass diffusivity and thermal conductivity estimation of chloride-based salt hydrates for thermo-chemical heat storage: A molecular dynamics study using the reactive force field.

Pathak, Amar Deep; Heijmans, Koen; Nedea, S.V.; Duin, Adri C. T. van; Zondag, H.A.; Rindt, Ccm Camilo; Smeulders, David

doi:10.1016/j.ijheatmasstransfer.2019.119090

Cited by 16 publications

(30 citation statements)

References 38 publications

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“…The ReaxFF MD results of Pathak et al 42 showed that surface diffusion effect played a significant role in desorption process. If surface dispersal was slow, the overall desorption rate would be inhibited.…”

Section: Mass Diffusion and Transportmentioning

confidence: 99%

“…37 ReaxFF, proposed by van Duin et al 21 in 2001 and continuously improved by Senftle et al, 38 is widely applied in the study of STSMs. 36,37,[39][40][41][42] It describes the interaction between atoms in the molecule system by BO. According to the electronegativity equilibrium theory (EEM), it renews the charge distribution around the atoms in the model.…”

Section: Reaction Force Fieldmentioning

confidence: 99%

“…In the fields on the STSMs of salt hydrate, the anisotropy of thermal conductivity has been examined in depth. 42 However, the anisotropy of mass diffusion is seldom considered. Water molecules diffuse more easily on the surface of a crystal than on the inside.…”

Section: Mass Diffusion and Transportmentioning

confidence: 99%

“…It may decrease the cycle stability of materials. Pathak et al 40,42,74,76 have done a lot of research using DFT and ReaxFF MD. Their results proved that mixing different adsorbents could improve not only the heat and mass transfer but also sorption properties.…”

Section: Adjusting Compositionmentioning

confidence: 99%

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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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Section: Mass Diffusion and Transportmentioning

confidence: 99%

Section: Reaction Force Fieldmentioning

confidence: 99%

Section: Mass Diffusion and Transportmentioning

confidence: 99%

Section: Adjusting Compositionmentioning

confidence: 99%

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

2021

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“…As a result, ReaxFF has been used before to study dynamic properties such as hydrolysis, diffusion, and dehydration of TCMs. 12,13,28 Despite the lower computational cost, ReaxFF is still not used to study hydration, deliquescence, or equilibrium conditions of TCMs. These phenomena are related to rare events and/or high energy barriers, and the MD time scale is too short to overcome these barriers.…”

Section: Introductionmentioning

confidence: 99%

Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl₂

Heijmans

Tranca

Chang³

et al. 2021

ACS Omega

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Thermochemical heat-storage applications, based on the reversible endo-/exothermic hydration reaction of salts, are intensively investigated to search for compact heat-storage devices. To achieve a truly valuable storage system, progressively complex salts are investigated. For these salts, the equilibrium temperature and pressure conditions are not always easy to predict. However, these conditions are crucial for the design of thermochemical heatstorage systems. A biased grand-canonical Monte Carlo (GCMC) tool is developed, enabling the study of equilibrium conditions at the molecular level. The GCMC algorithm is combined with reactive force field molecular dynamics (ReaxFF), which allows bond formation within the simulation. The Weeks−Chandler− Andersen (WCA) potential is used to scan multiple trial positions for the GCMC algorithm at a small cost. The most promising trial positions can be selected for recomputation with the more expensive ReaxFF. The developed WCA−ReaxFF−GCMC tool was used to study the hydration of MgCl 2 •nH 2 O. The simulation results show a good agreement with experimental and thermodynamic equilibriums for multiple hydration levels. The hydration shows that water, present at the surface of crystalline salt, deforms the surface layers and promotes further hydration of these deformed layers. Additionally, the WCA−ReaxFF−GCMC algorithm can be used to study other, non-TCM-related, reactive sorption processes.

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Compositional effect on water adsorption on metal halide perovskites

Chen

Tranca

et al. 2021

Applied Surface Science

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Mass diffusivity and thermal conductivity estimation of chloride-based salt hydrates for thermo-chemical heat storage: A molecular dynamics study using the reactive force field.

Cited by 16 publications

References 38 publications

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

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

Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl₂

Compositional effect on water adsorption on metal halide perovskites

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Mass diffusivity and thermal conductivity estimation of chloride-based salt hydrates for thermo-chemical heat storage: A molecular dynamics study using the reactive force field.

Cited by 16 publications

References 38 publications

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

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

Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl2

Compositional effect on water adsorption on metal halide perovskites

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Product

Resources

About

Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl₂