A review of simulation codes and approaches for radiation chemistry

Abstract

Abstract Historically, the field of radiation chemistry began shortly after the discovery of radioactivity, and its development has been closely related to discoveries in other related fields such as radiation and nuclear physics. Radiolysis of water and radiation chemistry have been very important in elucidating how radiation affects living matter and how it induces DNA damage. Nowadays, we recognize the importance of chemistry to understanding the effects of radiation on cells; however, it took several decades to obtain this insight, and much is still unknown. The radiolysis of water and aqueous solutions have been the subject of much experimental and theoretical research for many decades. One important concept closely related to radiation chemistry is radiation track structure. Track structure results from early physical and physicochemical events that lead to a highly non-homogenous distribution of radiolytic species. Because ionizing radiation creates unstable species that are distributed non-homogenously, the use of conventional reaction kinetics methods does not describe this chemistry well. In recent years, several methods have been developed for simulating radiation chemistry. In this review, we give a brief history of the field and the development of the simulation codes. We review the current methods used to simulate radiolysis of water and radiation chemistry, and we describe several radiation chemistry codes and their applications.