Ann Almgren

Shady E. Ahmed, Hui Wan, Saad Qadeer et al.

Toward the goal of using Scientific Machine Learning (SciML) emulators to improve the numerical representation of aerosol processes in global atmospheric models, we explore the emulation of aerosol microphysics processes under cloud-free conditions in the 4-mode Modal Aerosol Module (MAM4) within the Energy Exascale Earth System Model version 2 (E3SMv2). To develop an in-depth understanding of the challenges and opportunities in applying SciML to aerosol processes, we begin with a simple feedforward neural network architecture that has been used in earlier studies, but we systematically examine key emulator design choices, including architecture complexity and variable normalization, while closely monitoring training convergence behavior. Our results show that optimization convergence, scaling strategy, and network complexity strongly influence emulation accuracy. When effective scaling is applied and convergence is achieved, the relatively simple architecture, used together with a moderate network size, can reproduce key features of the microphysics-induced aerosol concentration changes with promising accuracy. These findings provide practical clues for the next stages of emulator development; they also provide general insights that are likely applicable to the emulation of other aerosol processes, as well as other atmospheric physics involving multi-scale variability.

Soonpil Kang, Ann S. Almgren, Mahesh Natarajan et al.

This paper describes an embedded boundary (EB) approach for simulating three-dimensional fluid flow on a staggered mesh where the velocity components are defined on cell faces and the thermodynamic state is defined on cell centers. Most EB approaches assume that all components of the solution, including the velocity, are co-located. To compute solution quantities on faces as well as cell centers, we construct and store multiple instances of the geometric information, one for the quantities stored at cell centers and one for each velocity component. In addition, we extend the weighted state redistribution (WSRD) scheme to staggered meshes to address the small-cell instability issue. This new approach is implemented in the Energy Research and Forecasting (ERF) model that provides performance portability and adaptive mesh refinement. We validate the new EB method by comparing EB simulations to those computed using terrain-following coordinates.

Axel Huebl, Remi Lehe, Edoardo Zoni et al.

Developing complex, reliable advanced accelerators requires a coordinated, extensible, and comprehensive approach in modeling, from source to the end of beam lifetime. We present highlights in Exascale Computing to scale accelerator modeling software to the requirements set for contemporary science drivers. In particular, we present the first laser-plasma modeling on an exaflop supercomputer using the US DOE Exascale Computing Project WarpX. Leveraging developments for Exascale, the new DOE SCIDAC-5 Consortium for Advanced Modeling of Particle Accelerators (CAMPA) will advance numerical algorithms and accelerate community modeling codes in a cohesive manner: from beam source, over energy boost, transport, injection, storage, to application or interaction. Such start-to-end modeling will enable the exploration of hybrid accelerators, with conventional and advanced elements, as the next step for advanced accelerator modeling. Following open community standards, we seed an open ecosystem of codes that can be readily combined with each other and machine learning frameworks. These will cover ultrafast to ultraprecise modeling for future hybrid accelerator design, even enabling virtual test stands and twins of accelerators that can be used in operations.

Soumya Dutta, Terece Turton, David Rogers et al.

The study of multiphase flow is essential for understanding the complex interactions of various materials. In particular, when designing chemical reactors such as fluidized bed reactors (FBR), a detailed understanding of the hydrodynamics is critical for optimizing reactor performance and stability. An FBR allows experts to conduct different types of chemical reactions involving multiphase materials, especially interaction between gas and solids. During such complex chemical processes, formation of void regions in the reactor, generally termed as bubbles, is an important phenomenon. Study of these bubbles has a deep implication in predicting the reactor's overall efficiency. But physical experiments needed to understand bubble dynamics are costly and non-trivial. Therefore, to study such chemical processes and bubble dynamics, a state-of-the-art massively parallel computational fluid dynamics discrete element model (CFD-DEM), MFIX-Exa is being developed for simulating multiphase flows. Despite the proven accuracy of MFIX-Exa in modeling bubbling phenomena, the very-large size of the output data prohibits the use of traditional post hoc analysis capabilities in both storage and I/O time. To address these issues and allow the application scientists to explore the bubble dynamics in an efficient and timely manner, we have developed an end-to-end visual analytics pipeline that enables in situ detection of bubbles using statistical techniques, followed by a flexible and interactive visual exploration of bubble dynamics in the post hoc analysis phase. Positive feedback from the experts has indicated the efficacy of the proposed approach for exploring bubble dynamics in very-large scale multiphase flow simulations.