It has been dem onstrated from recent research that nanodiamond(ND)-enabled drug delivery as cancer therapeutics represents an important com ponent of optimized device functionality. The goal of the current research is to develop a multiscale modeling technique to underst and the fundamental mechanism of a ND-based cancer th erapeutic drug delivery system. The major components of the proposed device include nanodiamonds (ND), parylene buffer layer and doxorubicin (DOX) drugs, where DOX loaded self-assembled nanodi amonds are packed inside parylene capsule. The efficient functioning of the device is characterized by its ability to precisely detect targets (cancer cells) and then to release drugs at a controlled manner. The fundamental science issues concerni ng the development of the ND-based device includes (a) aprecise identification of the equilibrium structure, surface electrostatics and self assembled morphology of nanodi amonds, (b) underst anding of the drug/biomarker adsorption and desorpt ion process to and from NDs, (c) rate of drug release t hrough the parylene buffers, and finally, (d) device performance under physiological condition.