AIChE Annual Meeting
2021 Annual Meeting
Computational Molecular Science and Engineering Forum
Practical Applications of Computational Chemistry and Molecular Simulation III
Tuesday, November 16, 2021 - 1:10pm to 1:30pm
Autonomous computing materials for data storage and computing offer an opportunity for next generation of computing devices. Patchy nanoparticle networks, for example, have been suggested as potential candidates for emulating neuronal networks and performing brain-like computing. Here, we use molecular dynamics (MD) simulations to show that stable dimers, trimers and tetramers can be built from citrate capped gold nanoparticles (cit-AuNPs) linked by poly(allyamine hydrochloride) (PAH) chains. We use different lengths of PAHs to build patchy nanoparticle networks that can emulate a complex neuronal network linked by axons of varying lengths. We find that the tetramer structure can accommodate up to 11 different states when the AuNP pairs are connected by either of two polymer linkers, PAH200 and PAH300. We find that the heavy AuNPs are contributing to the assemblyâs structure stability. To further illustrate the stability, the AuNP-AuNP distances in dimer, trimer and tetramer structures are reduced by steering the cit-AuNPs closer to each other. At different distances, these steered structures are all locally stable in a 10 ns MD simulation time scale because of their connection to the AuNPs. We also find that the global potential energy minimum is at short AuNP-AuNP distances where AuNPs collapse, because the -NH+3 and -COOâ attraction reduces the potential energy. The stability and application of these fundamental structures remain to be further improved through the use of alternative polymer linkers and nanoparticles.