Evaluation of Radiation Resistance of Polystyrene Using Molecular Dynamics Simulation
The scission rates of polystyrene and fluorinated polystyrene irradiated in an irradiation facility with Co-60 γ-rays were determined using molecular dynamics simulation and gel permeation chromatography (GPC) molecular weight distributions. The prediction was based on the assumption that γ-ray ener...
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2022-01-01
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| Online Access: | https://www.mdpi.com/1996-1944/15/1/346 |
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| author | Yeong-Heum Yeon Ha-Eun Shim Jin-Hyung Park Nam-Ho Lee Jae-Yeon Park Moon-Sik Chae Jung-Ho Mun Jae-Hyun Lee Hui-Jeong Gwon |
| author_facet | Yeong-Heum Yeon Ha-Eun Shim Jin-Hyung Park Nam-Ho Lee Jae-Yeon Park Moon-Sik Chae Jung-Ho Mun Jae-Hyun Lee Hui-Jeong Gwon |
| author_sort | Yeong-Heum Yeon |
| collection | DOAJ |
| description | The scission rates of polystyrene and fluorinated polystyrene irradiated in an irradiation facility with Co-60 γ-rays were determined using molecular dynamics simulation and gel permeation chromatography (GPC) molecular weight distributions. The prediction was based on the assumption that γ-ray energy is transferred to the initial velocity of the primary knock-on atom. We employed a molecular dynamics simulation procedure to compute the changes in bond length between the connections for selected values of the absorbed dose and compared the calculated values with measurements made on the irradiated samples. The samples were exposed to four different absorbed doses of 25, 50, 75, and 100 kGy. The scission process and scission ratio were simulated with LAMMPS with ReaxFF potential for each bond, and we compared the simulation results with the experimental data especially measuring average molecular weight to evaluate the effect of fluorination on radiation enhancement. |
| first_indexed | 2024-03-10T03:32:48Z |
| format | Article |
| id | doaj.art-6238b3496ca14dabafc1c54c29df137c |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-10T03:32:48Z |
| publishDate | 2022-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-6238b3496ca14dabafc1c54c29df137c2023-11-23T11:51:54ZengMDPI AGMaterials1996-19442022-01-0115134610.3390/ma15010346Evaluation of Radiation Resistance of Polystyrene Using Molecular Dynamics SimulationYeong-Heum Yeon0Ha-Eun Shim1Jin-Hyung Park2Nam-Ho Lee3Jae-Yeon Park4Moon-Sik Chae5Jung-Ho Mun6Jae-Hyun Lee7Hui-Jeong Gwon8Advanced Radiation Technology Institute, Korea Atomic Energy Research Institute, 29 Geumgu-Gil, Jeongeup-Si 56212, KoreaAdvanced Radiation Technology Institute, Korea Atomic Energy Research Institute, 29 Geumgu-Gil, Jeongeup-Si 56212, KoreaAdvanced Radiation Technology Institute, Korea Atomic Energy Research Institute, 29 Geumgu-Gil, Jeongeup-Si 56212, KoreaAdvanced Radiation Technology Institute, Korea Atomic Energy Research Institute, 29 Geumgu-Gil, Jeongeup-Si 56212, KoreaAdvanced Radiation Technology Institute, Korea Atomic Energy Research Institute, 29 Geumgu-Gil, Jeongeup-Si 56212, KoreaAdvanced Radiation Technology Institute, Korea Atomic Energy Research Institute, 29 Geumgu-Gil, Jeongeup-Si 56212, KoreaAdvanced Radiation Technology Institute, Korea Atomic Energy Research Institute, 29 Geumgu-Gil, Jeongeup-Si 56212, KoreaAdvanced Radiation Technology Institute, Korea Atomic Energy Research Institute, 29 Geumgu-Gil, Jeongeup-Si 56212, KoreaAdvanced Radiation Technology Institute, Korea Atomic Energy Research Institute, 29 Geumgu-Gil, Jeongeup-Si 56212, KoreaThe scission rates of polystyrene and fluorinated polystyrene irradiated in an irradiation facility with Co-60 γ-rays were determined using molecular dynamics simulation and gel permeation chromatography (GPC) molecular weight distributions. The prediction was based on the assumption that γ-ray energy is transferred to the initial velocity of the primary knock-on atom. We employed a molecular dynamics simulation procedure to compute the changes in bond length between the connections for selected values of the absorbed dose and compared the calculated values with measurements made on the irradiated samples. The samples were exposed to four different absorbed doses of 25, 50, 75, and 100 kGy. The scission process and scission ratio were simulated with LAMMPS with ReaxFF potential for each bond, and we compared the simulation results with the experimental data especially measuring average molecular weight to evaluate the effect of fluorination on radiation enhancement.https://www.mdpi.com/1996-1944/15/1/346gel permeation chromatographyscissionpolystyrenefluorinated polystyrenemolecular dynamics simulationradiation resistance |
| spellingShingle | Yeong-Heum Yeon Ha-Eun Shim Jin-Hyung Park Nam-Ho Lee Jae-Yeon Park Moon-Sik Chae Jung-Ho Mun Jae-Hyun Lee Hui-Jeong Gwon Evaluation of Radiation Resistance of Polystyrene Using Molecular Dynamics Simulation Materials gel permeation chromatography scission polystyrene fluorinated polystyrene molecular dynamics simulation radiation resistance |
| title | Evaluation of Radiation Resistance of Polystyrene Using Molecular Dynamics Simulation |
| title_full | Evaluation of Radiation Resistance of Polystyrene Using Molecular Dynamics Simulation |
| title_fullStr | Evaluation of Radiation Resistance of Polystyrene Using Molecular Dynamics Simulation |
| title_full_unstemmed | Evaluation of Radiation Resistance of Polystyrene Using Molecular Dynamics Simulation |
| title_short | Evaluation of Radiation Resistance of Polystyrene Using Molecular Dynamics Simulation |
| title_sort | evaluation of radiation resistance of polystyrene using molecular dynamics simulation |
| topic | gel permeation chromatography scission polystyrene fluorinated polystyrene molecular dynamics simulation radiation resistance |
| url | https://www.mdpi.com/1996-1944/15/1/346 |
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