Decoding crystal growth kinetics and structural evolution in supercooled ZnSe by molecular dynamics simulation

Separdar, Leila; Rino, José Pedro; Zanotto, Edgar Dutra

doi:10.1016/j.commatsci.2022.111598

Cited by 4 publications

(2 citation statements)

References 51 publications

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“…The Monte Carlo method is used to simulate the crystal surface's growth. The range of entropy factor variation can be determined when the crystal growth mechanism changes [55][56][57], and the results are shown in Table 3. It is found that the solubilizer content and temperature do not significantly affect the growth mechanism of ammonium bicarbonate crystal surface within the scope of this experiment, and the growth mode of ammonium bicarbonate in the binary mixture of ethanol and water could be determined as continuous growth.…”

Section: Crystal Surface Growth Mechanismmentioning

confidence: 99%

Effects of Solubilizer and Magnetic Field during Crystallization Induction of Ammonium Bicarbonate in New Ammonia-Based Carbon Capture Process

et al. 2022

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As a chemical absorption method, the new ammonia carbon capture technology can capture CO2. Adding ethanol to ammonia can reduce the escape of ammonia to a certain extent and increase the absorption rate of CO2. The dissolution and crystallization of ethanol can realize the crystallization of ammonium bicarbonate and generate solid products. The induction of the crystallization process is influenced by many parameters, such as solution temperature, supersaturation, and solvating precipitant content. The basic nucleation theory is related to the critical size of nucleation. Accurate measurement of the induction period and investigating relevant factors can help to assess the nucleation kinetics. The effects of solubilizer content, temperature, and magnetic field on the induction period of the crystallization process of ammonium bicarbonate in the ethanol–H2O binary solvent mixture and determining the growth mechanism of the crystal surface by solid–liquid surface tension and surface entropy factor are investigated. The results indicate that under the same conditions of mixed solution temperature, the crystallization induction period becomes significantly longer, the solid–liquid surface tension increases, and the nucleation barrier becomes more significant and less likely to form nuclei as the content of solvating precipitants in the components increases. At the same solubilizer content, there is an inverse relationship between the solution temperature and the induction period, and the solid–liquid surface tension decreases. The magnetic field can significantly reduce the induction period of the solvate crystallization process. This gap tends to decrease with an increase in supersaturation; the shortening reduces from 96.9% to 84.0%. This decreasing trend becomes more and more evident with the rise of solvent content in the solution. The variation of surface entropy factor under the present experimental conditions ranges from 0.752 to 1.499. The growth mode of ammonium bicarbonate in the ethanol–H2O binary solvent mixture can be judged by the surface entropy factor as continuous growth.

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Section: Crystal Surface Growth Mechanismmentioning

confidence: 99%

Effects of Solubilizer and Magnetic Field during Crystallization Induction of Ammonium Bicarbonate in New Ammonia-Based Carbon Capture Process

et al. 2022

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“…In the following we shall consider only “normal” growth of a rough interface and so set f = 1. Equation has been and continues to be widely employed in the literature on crystal growth, e.g., refs − .…”

Section: Introductionmentioning

confidence: 99%

Crystal Growth Rates from Molecular Liquids: The Kinetics of Entropy Loss

Bowles

Harrowell

2023

J. Phys. Chem. B

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It has been established empirically that the rate of addition of molecules to the crystal during crystal growth from the melt is proportional to exp(-|ΔSfus|/R) where ΔSfus is the entropy of fusion. Here we show that this entropic slowdown arises directly from the separation of the entropy loss and energy loss processes associated with the freezing of the liquid. We present a theoretical treatment of the kinetics based on a model flat energy landscape and derive an explicit expression for the coupling magnitude in terms of the crystal-melt interfacial free energy. The implications of our work for nucleation kinetics are also discussed.

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Crystal growth kinetics in BaS semiconductor: Molecular dynamics simulation and theoretical calculations

Separdar,

Rino,

Zanotto

2024

Acta Materialia

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Decoding crystal growth kinetics and structural evolution in supercooled ZnSe by molecular dynamics simulation

Cited by 4 publications

References 51 publications

Effects of Solubilizer and Magnetic Field during Crystallization Induction of Ammonium Bicarbonate in New Ammonia-Based Carbon Capture Process

Effects of Solubilizer and Magnetic Field during Crystallization Induction of Ammonium Bicarbonate in New Ammonia-Based Carbon Capture Process

Crystal Growth Rates from Molecular Liquids: The Kinetics of Entropy Loss

Crystal growth kinetics in BaS semiconductor: Molecular dynamics simulation and theoretical calculations

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