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Abstract—This paper presents a control co-design method for designing the mechanical power takeoff (PTO) system of a dual- flap oscillating surge wave energy converter. Unlike most existing work’s simplified representation of harvested power, this paper derives a more realistic electrical power representation based on a concise PTO modelling. This electrical power is used as the objective for PTO design optimization with energy maxi- mization control also taken into consideration to enable a more comprehensive design evaluation. A simple PI control structure speeds up the simultaneous co-optimization of control and PTO parameters, and an equivalent circuit model of the WEC not only streamlines power representation but also facilitates more insightful evaluation of the optimization results. The optimized PTO shows a large improvement in terms of power potential and actual power performance. It’s found the generator’s 

Neural-network quantum molecular dynamics (NNQMD) simulations based on machine learning are revolutionizing atomistic simulations of materials by providing quantum-mechanical accuracy but orders-of-magnitude faster, illustrated by ACM Gordon Bell prize (2020) and finalist (2021). State-of-the-art (SOTA) NNQMD model founded on group theory featuring rotational equivari- ance and local descriptors has provided much higher accuracy and speed than those models, thus named Allegro (meaning fast). On massively parallel super- computers, however, it suffers a fidelity-scaling problem, where growing number of unphysical predictions of interatomic forces prohibits simulations involving larger numbers of atoms for longer times. Here, we solve this problem by com- bining the Allegro model with sharpness aware minimization (SAM) for enhanc- ing the robustness of model through improved smoothness of the loss landscape. The resulting Allegro-Legato (meaning fast and “smooth”) model was shown to elongate the time-to-failure tfailure, without sacrificing computational speed or accuracy. Specifically, Allegro-Legato exhibits much weaker dependence of time- to-failure on the problem size, t_failure = N^−0.14 (N is the number of atoms) compared to the SOTA Allegro model (t_failure ∝ N^−0.29), i.e., systematically delayed time-to-failure, thus allowing much larger and longer NNQMD simulations without failure. The model also exhibits excellent computational scalabil- ity and GPU acceleration on the Polaris supercomputer at Argonne Leadership Computing Facility. Such scalable, accurate, fast and robust NNQMD models will likely find broad applications in NNQMD simulations on emerging exaflop/s computers, with a specific example of accounting for nuclear quantum effects in the dynamics of ammonia to lay a foundation of the green ammonia technology for sustainability.