A novel method for constructing continuous intrinsic surfaces of nanoparticles

DT Allen and CD Lorenz, JOURNAL OF MOLECULAR MODELING, 23, 219 (2017).

DOI: 10.1007/s00894-017-3378-9

In recent years, the field of nanotechnology has become increasingly prevalent in the disciplines of science and engineering due to it's abundance of application areas. Therefore, the ability to study and characterize these materials is more relevant than ever. Despite the wealth of simulation and modeling studies of nanoparticles reported in the literature, a rigorous description of the interface of such materials is rarely included in analyses which are pivotal to understanding interfacial behavior. We propose a novel method for constructing the continuous intrinsic surface of nanoparticles, which has been applied to a model system consisting of a sodium dodecyl sulfate micelle in the presence of testosterone propionate. We demonstrate the advantages of using our continuous intrinsic surface definition as a means to elucidate the true interfacial structure of the micelle, the interfacial properties of the hydrating water molecules, and the position of the drug ( testosterone propionate) within the micelle. Additionally, we discuss the implications of this algorithm for future work in the simulation of nanoparticles.

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