Computational strategy for studying structural change of tritium-substituted macromolecules by a beta decay to helium-3

Abstract

We propose a computational strategy for investigating structural change of tritium-substituted macromolecules. Effects of radiation on macromolecules such as polymeric materials and DNA are classified into three categories: (1) direct action, (2) indirect action, and (3) decay effect. In this study, we focus on the decay effect exclusively. After a beta decay of substituted tritium in macromolecules to helium-3, the generated inert helium-3 is assumed to be deleted quickly. To get an insight into the decay effect to the damage of macromolecules, we perform molecular dynamics simulations of tritium-deleted macromolecules and analyze their structural change. Preliminary simulation results of decay effect on polymeric materials and DNA are presented.