Dynamical Consistency in Sustainable Nanoparticles
Rigoberto Hernandez, Johns Hopkins


The nanoparticles we make today to address problems in energy and human health will enter the environment tomorrow. But will they be benign or will they lead to deleterious downstream effects to our environment? The Center for Sustainable Nanotechnology is developing and benchmarking design principles for sustainable nanoparticles. In our earlier studies, [J. Chem. Phys. 138, 184903 (2013)] we discovered that coarse-grained Janus nanoparticles can reproduce the structure of the fine-grained particles. However, the dynamics is substantially accelerated. While dissipation can be introduced to rescale the time scales appropriate to obtain accurate diffusional properties, it fails to obtain the correct time scales for higher-order correlation functions. This suggests a need for a dynamically consistent coarse-graining that provides the correct time scales for all orders. [J. Phys. Chem. B 120, 7297 (2016)] We will report our progress in addressing this challenge in the context of sustainable nanoparticles and use fine-grained representations for comparison. We will also demonstrate the implications of these methods on the interactions between nanoparticles and model membranes from Gram-negative bacteria.