Application of molecular dynamics method for simulation of the process of increasing the diffusion mobility of atoms using vacancy diffusion mechanism

Relmasira, K. J.; Leonov, A. Yu.; Malenko, P. I.

doi:10.1016/j.proeng.2017.10.529

Cited by 2 publications

(2 citation statements)

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“…Molecular dynamics (MD) simulation is an effective method to explore the relationship between partiecles from the micro level. The research shows that the MD simulation method can be used to study the nano-scale particle system [26,27], which proves the accuracy of the MD simulation method at the micro level. Jing et al [28] established the NaCl-CO2-H2O system by using the kinetic simulation method, and studied the action mechanism of NaCl as a hydrate inhibitor.…”

Section: Introductionmentioning

confidence: 91%

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Molecular Dynamics Simulation of CO2 Sequestration in Ca2+–CO32-–NH4+–Cl-–H2O System

Han¹,

Mei²,

Zhao³

et al. 2023

Preprint

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A large amount of steel slag (SS) and CO2 are generated in the steelmaking process. The indirect CO2 capture using SS is a promising way for co-treatment of the wastes. Ammonium salt solution is widely used to extract Ca2+ from the SS since it is recyclable. Several works have focus on improving the carbonation rate by adjusting various parameters (e.g., temperature and pH). However, there is little detail information about the associating behaviors and interaction strength between the various ions in the ammonia solution during the carbonation process. In this work, the Ca2+–CO32-–NH4+–Cl-–H2O system was established by using Material studio software. The effects of temperature and concentration of CO32- on CaCO3 growth were explored at the atomic scale by calculating the binding energy, mean square displacement, and diffusion coefficient between particles. Furthermore, the microstructure, bonding characteristics, and occurrence behavior of each particle were studied though molecular dynamics simulation methods. The results showed that with the increase of temperature (20–80 ℃), the binding ability and diffusion coefficients of Ca2+ and CO32- increase in the system, which is beneficial to the formation of CaCO3 clusters. With the increase of the concentration of CO32- (15–25 vol.%), the binding ability and diffusion coefficient of Ca2+ and CO32- in the system are enhanced, which is beneficial to the formation of CaCO3 clusters.

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Section: Introductionmentioning

confidence: 91%

“…Gadikotad et al [25] concluded through experiments that the increase in temperature is beneficial to the formation of CaCO3. However, Ma et al [26] proposed that the formation of CaCO3 is not linear with the temperature. Therefore, the formation mechanism of CaCO3 in solution should be further investigated.…”

Section: Introductionmentioning

confidence: 99%