Study on Diffusion Mechanism of CaO/Ca（OH）2 Molecules During Thermochemical Energy Storage Process Based on Molecular Dynamics

doi:10.7503/cjcu20240052

Abstract

Abstract:

In CaO/Ca（OH）₂ energy storage process， the energy storage and mechanical performance are related to the structure of CaO grains. This work investigated the lattice structure and molecular motion of CaO/Ca（OH）₂ grains during CaO/Ca（OH）₂ energy storage process using molecular dynamics simulations. The result indicates that during the dehydration stage， the movement of Ca（OH）₂ molecules is consistent with the bulk diffusion mechanism. The diffusion pre-exponential factor for O/H atoms is 7.9×10^‒8 m²/s， while that for Ca atom is only 4.7×10^‒8 m²/s. The rapid diffusion of O/H destroys the original lattice structure， leading to a reduction in the crystallinity of CaO after dehydration. In the hydration stage， the diffusion pre-factor for outer molecules of CaO grains is 3.2×10^‒8 m²/s， which is 2.5 times higher than that of inner molecules. Consequently， the molecular motion of CaO molecule is consistent with the surface diffusion mechanism. The diffusion strength of CaO molecule is weak during the hydration stage， resulting in minimal impact on the CaO lattice structure. The simulation determines the diffusion mechanisms of CaO/Ca（OH）₂ molecules in the thermochemical energy storage process. This is crucial to understand the crystal structure evolution of CaO-based materials in CaO/Ca（OH）₂ energy storage process.

Key words: CaO/Ca（OH）₂ thermochemical energy storage, CaO grains, Mechanical performance, Molecular diffusion, Molecular dynamics simulation

CLC Number:

O641

TrendMD:

FANG Yi, LI Yingjie, ZHANG Youhao, REN Yu, HAN Kuihua, ZHAO Jianli. Study on Diffusion Mechanism of CaO/Ca（OH）₂ Molecules During Thermochemical Energy Storage Process Based on Molecular Dynamics[J]. Chem. J. Chinese Universities, 2024, 45(5): 20240052.

Figures/Tables 18

References 30

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Simulation area	8 nm × 8 nm × 8 nm	Energy minimization	Run 10 ps with fixed bond order
Radius of CaO grains	2 nm	Step	0.1 fs
Radius of Ca（OH）₂ grains	2 nm	Total time	100 ps
Ensemble	NVT

Simulation area	8 nm × 8 nm × 8 nm	Energy minimization	Run 10 ps with fixed bond order
Radius of CaO grains	2 nm	Step	0.1 fs
Radius of Ca（OH）₂ grains	2 nm	Total time	100 ps
Ensemble	NVT

Sample	Surface area/（m²‧g^-1）	Pore volume/（cm³‧g^-1）
Original CaO	13	0.05
CaO after 10 cycles	18	0.10

Sample	Surface area/（m²‧g^-1）	Pore volume/（cm³‧g^-1）
Original CaO	13	0.05
CaO after 10 cycles	18	0.10

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Study on Diffusion Mechanism of CaO/Ca（OH）₂ Molecules During Thermochemical Energy Storage Process Based on Molecular Dynamics

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