The objective through my PhD has been to investigate radiation damage effects in materials related to fusion and to safe encapsulation of nuclear waste, using Molecular Dynamics (MD) methods. Particularly, using MD, we acquire essential information about the multi-scale phenomena that take place during irradiation of materials, and gain access at length and time-scales not possible to access experimentally. Computer simulations provide information at the microscopic level, acting as a bridge to the experimental observations and giving insights into processes that take place at small time and length-scales. The increasing computer capabilities in combination with recently developed scalable codes, and the availability of realistic potentials set the stage to perform large scale simulations, approaching phenomena that take place at the atomistic and mesoscopic scale (fractions of m for the first time) in a more realistic way. High-energy radiation damage effects have not been studied previously, yet it is important to simulate and reveal information about the properties of the materials under extreme irradiation conditions. Large scale MD simulations provide a detailed description of microstructural changes. Understanding of the primary stage of damage and short term annealing (scale of tens of picoseconds) will lead to better understanding of the materials properties, best possible long-term use of the materials and, importantly, new routes of optimization of their use. Systems of interest in my research are candidate fusion reactor structural materials (iron and tungsten) and materials related to the radioactive waste management (zirconia). High-energy events require large simulation box length in order for the damage to be contained in the system. This was a limitation for previous simulations, which was recently shifted with my radiation damage MD simulations. For the first time high-energy radiation damage effects were simulated, approaching new energy and length scales, giving a more realistic view of processes related to fusion and to high-energy ion irradiation of material.

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In this study, degradation of ethylene propylene diene terpolymer (EPDM) via gamma radiation and possible use of EPDM in radioactive waste management were investigated. In estimation of radiation stability and possible use of EPDM in radioactive waste management, dose rate (both high and low), irradiation environment (in water and in air), additives (carbon black, zinc oxide, plasticizer) used in formulation, peroxide type (either aliphatic or aromatic) and content were parameters which were analyzed. Three EPDM samples having different peroxides were irradiated in water and in air with two different dose rates (993 Gy/h, 54 Gy/h) to 2163 kGy (for high dose rate) and 1178 kGy (for low dose rate). Irradiation periods for low dose rate were 2.5 years (last sample) which have not been observed in literature. Characterization of irradiated EPDM samples were done by mechanical (tensile, hardness, compression), dynamic mechanical (DMA), thermal (TGA-FTIR) and morphological (ATR-FTIR, XRD, SEM) tests. High dose rate irradiations were done in predicting how far EPDM resist to radiation and which dose rate emitted waste can be immobilized and stored in EPDM for 300 years. Low dose rate irradiations were carried out in determining morphological changes in structure, thermal stability, oxygen effect and types of reactions (crosslinking, chain scisson) which were dominant in irradiated samples. According to the test results, improvement in thermal properties and decrease in elasticity on EPDM via radiation were recorded from thermal and mechanical tests respectively. Moreover, structural changes were monitored from ATR-FTIR, SEM and XRD analysis. Mechanical tests showed that irradiated EPDM samples, which were differentiated with respect to peroxide type (aliphatic, aromatic), could resist up to total absorbed doses of 3750 kGy and 3955 kGy respectively. Up to 1178 kGy in low dose irradiation, there were not much structural changes, which were observed in ATR-FTIR analysis, in EPDM chain. It was concluded that EPDM rubber used in this study were radiation stable polymer so that they could possibly be used in conditioning of radioactive waste.

Made available in DSpace on 2014-10-09T12:34:11Z (GMT). No. of bitstreams: 0 / Made available in DSpace on 2014-10-09T14:00:18Z (GMT). No. of bitstreams: 0 / Dissertação (Mestrado) / IPEN/D / Instituto de Pesquisas Energeticas e Nucleares - IPEN-CNEN/SP

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Made available in DSpace on 2014-10-09T12:52:40Z (GMT). No. of bitstreams: 0 / Made available in DSpace on 2014-10-09T14:03:10Z (GMT). No. of bitstreams: 0 / Dissertação (Mestrado) / IPEN/D / Instituto de Pesquisas Energéticas e Nucleares - IPEN-CNEN/SP

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Submitted by Maria Eneide de Souza Araujo (mearaujo@ipen.br) on 2015-02-25T13:57:02Z No. of bitstreams: 0 / Made available in DSpace on 2015-02-25T13:57:02Z (GMT). No. of bitstreams: 0 / Tese (Doutorado em Tecnologia Nuclear) / IPEN/T / Instituto de Pesquisas Energeticas e Nucleares - IPEN-CNEN/SP