In this paper, the fundamental concepts and equations necessary for performing small angle X-ray scattering (SAXS) experiments, molecular dynamics (MD) simulations, and MD-SAXS analyses were reviewed. Furthermore, several key biological and non-biological applications for SAXS, MD, and MD-SAXS are presented in this review; however, this article does not cover all possible applications. SAXS is an experimental technique used for the analysis of a wide variety of biological and non-biological structures. SAXS utilizes spherical averaging to produce one- or two-dimensional intensity profiles, from which structural data may be extracted. MD simulation is a computer simulation technique that is used to model complex biological and non-biological systems at the atomic level. MD simulations apply classical Newtonian mechanics’ equations of motion to perform force calculations and to predict the theoretical physical properties of the system. This review presents several applications that highlight the ability of both SAXS and MD to study protein folding and function in addition to non-biological applications, such as the study of mechanical, electrical, and structural properties of non-biological nanoparticles. Lastly, the potential benefits of combining SAXS and MD simulations for the study of both biological and non-biological systems are demonstrated through the presentation of several examples that combine the two techniques.
The beltline region of the reactor pressure vessel (RPV) is subject to an extreme radiation, temperature, and pressure environment over several decades of operation; therefore it is necessary to understand the mechanisms through which radiation damage occurs and how it affects the mechanical and chemical properties of the RPV steel. Chemical rate theory is a mean field rate theory simulation model which applies chemistry to the evaluation of irradiation-induced embrittlement. It presents one method of analysis that may be coupled to other distinct methods, in order to analyze defect formation, ultimately providing useful information on strength, ductility, toughness and dimensional stability changes for effects such as embrittlement, reduction in ductility and toughness, void swelling, hardening, irradiation creep, stress corrosion cracking, etc. over time as materials are subjected to reactor operational irradiation. This paper serves as a brief review of rate theory fundamentals and presents several examples of research that exemplify the application and importance of rate theory in examining the effects of radiation damage on RPV steel.
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