Nanotechnology is not a new science, but it is one that has been rapidly in recent decades. They have been viewed as a tool in countless areas of biomedical purposes and engineering, including electronics and optics. One of the most promising areas, however, is the use of nanoparticles in drug delivery. Especially for cancer treating medications, nanoparticles are ideal for improving the circulation and distribution within the body, improved targeting and uptake, and to increase the time a drug can last within the body (Truong). The ability for a particle to both carry a drug molecule and its potential to target cancer cells is largely dependent on its shape (Prabhakar). Many studies have indicated that a sphere is a versatile and effective shape for many purposes (Truong). Recently, a research team out of Sichuan University developed a size controllable hollow nanospheres using a polymer of poly(acrylonitrile)-stat-poly(4-vinyl-pyridine) (PAN-stat-P4VP) bound with the azobenzene complex metanil yellow (MY). First, PAN-stat-P4VP was generated through reversible addition-fragmentation chain-transfer polymerization, creating random copolymers. Pronated PAN-stat-P4VP and anionic MY were combined, and nanospheres were fabricated through a facile method (Jin “Fabrication”). The presence of an azobenzene complex gives these hollow nanospheres a unique photo deformable property. Control over their shape allows for previously unimagined applications and could improve their efficacy (Jin “Photoinduced”).To aid the current research and development of these spheres, this study aimed to create a computer simulation of the polymer components and a formed hollow nanosphere. A simulation would allow for analysis of structure in atomic detail and would give insight to the nature of the spheres and their formation, as well as information crucial to determining their application. It was predicted that the output of this simulation would reflect that hypothesized in the article “Fabrication of size controllable polymeric hollow nanospheres containing azo functional groups.” Based on known reactions of the hydrophobic vs hydrophilic components within the polymer and observations of the spheres, there is expected to be a bilayer structure with hydrophilic pyridium groups on the inside and outside surfaces. The bilayer chains would form nanospheres when water is added and they bend so that hydrophilic pyridium groups are located in the outer and inner surfaces.