Understanding Communication via Diffusion (CvD) is key to molecular communications research since it dominates the movement at the nano-scale. The researcher needs to properly understand the random diffusion of the molecules for the analysis of a molecular communication system. This chapter aims explaining the dynamics of diffusion from a communication engineer's perspective as well as providing useful hints for an effective simulation design by discussing some key intricacies. The chapter starts with a brief survey of simulators for molecular communications, followed by the basics of the simulation of Brownian motion and CvD. Several intricacies are addressed to help the researcher in simulation design, such as the number of replications required in terms of movement and bit sequence. We utilize this information further by discussing the design of more complex CvD systems such as tunnel-based approach that utilizes destroyer molecules and distributed simulator design based on HLA. Introduction of more complex CvD systems provides significant improvements in data rate and communications in general, bridging the gap between human-scale and nano-scale systems and enabling nanonetworking as a viable technology.
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