I-Corps: Translation Potential of Three-dimensional (3D)-Printed Ion Traps for Quantum Simulation of Molecular Discovery

This I-Corps project is based on the development of a three-dimensional (3D) printed technology to enable quantum simulation of molecules. Simulating the quantum dynamics of molecules, including how electrons transfer energy, how chemical reactions proceed, and how biological systems harvest light, is one of the most computationally demanding challenges in modern science. Classical computers, including the most powerful supercomputers available today, cannot efficiently solve this problem as molecular complexity grows, which limits advancement in areas such as drug discovery, catalyst design, and advanced materials development. These industries face significant bottlenecks due to the inability to accurately model the quantum dynamics of target molecules. This technology is a hardware platform that enables quantum simulation of molecular systems at a scale and fidelity inaccessible to current methods, with the potential to dramatically accelerate the discovery of new medicines, more efficient catalysts, and next-generation materials. This I-Corps project utilizes experiential learning coupled with first-hand investigation of the industry ecosystem to assess the translation potential of a three-dimensional (3D)-printed ion trap quantum simulation platform for molecular discovery applications. This technology is based on two-photon lithography, a nanoscale 3D printing technique that enables ion traps with true three-dimensional electrode geometries. Results show that this allows the delivery of ten times deeper trapping potentials, five times higher secular frequencies, and up to one hundred thousand times lower frequency errors from trap anharmonicity compared to conventional planar microfabricated traps. These improvements allow a greater number of motional modes of the ion chain to be individually resolved and controlled, with each additional mode corresponding to one vibrational degree of freedom of a target molecule. Because every additional controllable mode increases the difficulty of conventional classical simulation by about one order of magnitude, the platform provides an exponentially growing advantage over classical computation as molecular complexity increases. In addition, previous research demonstrated the first functional 3D-printed ion trap and programmable quantum simulation of spin-boson dynamics, which is the class of quantum models directly relevant to molecular energy transfer and electron transport. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.