Density of Liquid Lead as Function of Temperature and Pressure Based on the Molecular Dynamics Method

Imanullah, Muhammad Abdul Bashar; Arkundato, Artoto; Purwandari, Endhah

doi:10.19184/cerimre.v1i1.19541

Cited by 2 publications

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“…This computational method has been succesfully applied in many applications. In previous works, we have used the MD method to study the iron corrosion in nuclear reactor (Arkundato et al, 2013a;2013b), the relationship between temperature and density of liquid lead (Imanullah et al, 2018) and also the performance of steel FeNiCr under high temperature molten liquid lead (Arkundato et al, 2019).…”

Section: Introductionmentioning

confidence: 99%

Rigid Procedure to Calculate the Melting Point of Metal Using the Solid-Liquid Phase (Coexistence) Method

et al. 2022

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Melting point, particularly metal, is one of the important data for many applications. For developing new materials, adequate theories for melting point are very crucial. The determination of melting point using the popular phase-change curve method is very easy but usually overestimate. In current work, we determine the melting point of a pure metal (iron) using the method of solid-liquid phase coexistence. For this goal, molecular dynamics simulation was applied to obtain data of trajectories of atoms. Simulation (LAMMPS) and data analysis (OVITO) procedures are strictly applied to obtain the accurate melting point of iron based on the obtained trajectories data. For initial structure design of simulation, we used the ATOMSK program. The melting point of iron obtained using the phase change curve (PCC) method is about 2750 K < TPCC < 3250 K and using the coexistence phase (CP) method is TCP = 2325 K. A more accurate calculation needs to include defects factor in the simulated material and calculation. In this research we use the Morse potential to represent all of the atomic interaction among atoms of Fe material.

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Section: Introductionmentioning

confidence: 99%

Rigid Procedure to Calculate the Melting Point of Metal Using the Solid-Liquid Phase (Coexistence) Method

et al. 2022

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“…Imanullah et al (2018) simulated the temperature dependence of the liquid lead density by molecular dynamics simulation Nuris (2019). studied the diffusion model of iron in liquid lead.…”

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confidence: 99%

Thermal Conductivity of Liquid Lead for the Fast Nuclear Reactor Coolant, Calculated by the Green-Kubo Method Using Molecular Dynamics Simulation

Arkundato,

Syarifah,

Rohman

et al. 2023

jppipa, pendidikan ipa, fisika, biologi, kimia

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Comprehensive information about nuclear reactor coolant materials for application in heat-transfer systems is very important. One important physical property that needs to be known is the thermal conductivity. The goal of this work is to predict the thermal conductivity value of the liquid lead, which is one of the important candidates for cooling materials for Gen-IV fast nuclear reactor designs. The thermal conductivity of liquid lead in this study was predicted using the Green-Kubo scheme and the molecular dynamics (MD) computational method to collect the simulation data. The MD simulation was done in the NVT ensemble, using the Lennard-Jones interaction potential. We observe the thermal conductivity of the liquid lead can be studied based on the diffusion physical process. The thermal conductivity of the liquid lead obtained from this research is λ = 0.0113T + 8.8539 [W/mK]. As a conclusion, this result is very suitable, compared with the available experimental data, then the Green-Kubo method can be used to calculate the thermal conductivity of liquid metal as lead.

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Density of Liquid Lead as Function of Temperature and Pressure Based on the Molecular Dynamics Method

Cited by 2 publications

References 5 publications

Rigid Procedure to Calculate the Melting Point of Metal Using the Solid-Liquid Phase (Coexistence) Method

Rigid Procedure to Calculate the Melting Point of Metal Using the Solid-Liquid Phase (Coexistence) Method

Thermal Conductivity of Liquid Lead for the Fast Nuclear Reactor Coolant, Calculated by the Green-Kubo Method Using Molecular Dynamics Simulation

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