(35g) Crystal Structure Discovery through Interaction Potential Variation
AIChE Annual Meeting
Sunday, November 7, 2021 - 5:00pm to 5:15pm
Soft matter systems exhibit high structural variety and have been experimentally shown to self-assemble into a multitude of structures, ranging from simple close-packed to complex clathrate-like crystals. In simulation studies, particles interacting via simple, isotropic pair potentials have also been shown to self-assemble into a wide range of crystal structures, yet how the shape of the interaction potential influences the resulting structure is still poorly understood. To search for new crystal structures, we have developed a new functional form for the interaction potential in which all energy wells and maxima can be tuned independently. Through targeted searches in a higher-dimensional parameter space, we discovered several new crystal structures. We will present specific characteristics of these structures, as well as general trends of the investigated systems. Our findings highlight structural diversity beyond the atomic scale, which can potentially be used to design new soft materials with functional properties.