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Na Borosilicate Glass Surface Structures: A Classical Molecular Dynamics Simulations Study

소듐붕규산염 유리의 표면 구조에 대한 분자 동역학 시뮬레이션 연구

  • Received : 2013.06.10
  • Accepted : 2013.06.24
  • Published : 2013.06.30

Abstract

Borosilicate glass dissolution is an important chemical process that impacts the glass durability as nuclear waste form that may be used for high-level radioactive waste disposal. Experiments reported that the glass dissolution rates are strongly dependent on the bulk composition. Because some relationship exists between glass composition and molecular-structure distribution (e.g., non-bridging oxygen content of $SiO_4$ unit and averaged coordination number of B), the composition-dependent dissolution rates are attributed to the bulk structural changes corresponding to the compositional variation. We examined Na borosilicate glass structures by performing classical molecular dynamics (MD) simulations for four different chemical compositions ($xNa_2O{\cdot}B_2O_3{\cdot}ySiO_2$). Our MD simulations demonstrate that glass surfaces have significantly different chemical compositions and structures from the bulk glasses. Because glass surfaces forming an interface with solution are most likely the first dissolution-reaction occurring areas, the current MD result simply that composition-dependent glass dissolution behaviors should be understood by surface structural change upon the chemical composition change.

Keywords

borosilicate glass;nuclear waste management;molecular dynamics simulations;glass surface structure;composition-dependent glass dissolution

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