Multiscale Simulations for Grand Challenges in Materials Science

William Goddard, California Institute of Technology

0000-0003-0097-5716

ACCESS Allocation Request DMR160114

Past CoPI: Yuanyue Liu University of Texas at Austin
Abstract: We request computing time on ACCESS resources to perform multiscale simulations that address grand challenges in Energy and Sustainability. These simulations integrate quantum mechanics, classical and reactive molecular dynamics, machine learning, and statistical mechanics to reveal molecular-level mechanisms that are otherwise inaccessible by experiment alone. Our proposed work spans three interrelated projects that leverage advanced computing to support both fundamental discoveries and practical solutions for clean energy technologies. Specifically, we will: • Use multiscale molecular dynamics simulations, including reactive force fields (ReaxFF) and AIMD, to study solid electrolyte interphase (SEI) formation in lithium metal batteries with ionic liquid electrolytes. • Develop and train an orbital-based deep learning framework (OrbitAll) to predict reduced partition function ratios (RPFRs) of closed- and open-shell molecular systems, significantly accelerating the screening of isotope effects under realistic chemical conditions. • Employ grand canonical ab initio molecular dynamics (GC-AIMD) to investigate electrochemical interfaces and elucidate potential-dependent mechanisms for water oxidation (oxygen evolution reaction, OER) at RuO₂ catalysts.

Allocations:

2026 NCSA DeltaAI 50,000.0 GPU Hours
2026 TACC Dell/Intel Sapphire Rapids, Ice Lake, Skylake (Stampede3) 235,000.0 Node Hours
The estimated value of these awarded resources is $99,719.00. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2024 NCSA Delta GPU 60,000.0 GPU Hours
2024 NCSA DeltaAI 20,000.0 GPU Hours
2024 SDSC Expanse CPU 1,850,000.0 Core-hours
2024 SDSC Expanse Projects Storage 500.0 GB
2024 TACC Dell/Intel Sapphire Rapids, Ice Lake, Skylake (Stampede3) 240,000.0 Node Hours
2024 TACC Long-term tape Archival Storage (Ranch) 500.0 GB
The estimated value of these awarded resources is $108,909.00. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
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2023 SDSC Expanse CPU 5,133,053.0 Core-hours
2023 SDSC Expanse Projects Storage 500.0 GB
2023 TACC Dell/Intel Sapphire Rapids, Ice Lake, Skylake (Stampede3) 60,000.0 Node Hours
2023 TACC Long-term tape Archival Storage (Ranch) 500.0 GB
The estimated value of these awarded resources is $34,635.43. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2022 SDSC Expanse CPU 1,600,000.0 Core-hours
2022 SDSC Expanse Projects Storage 500.0 GB
2022 TACC Dell/Intel Knights Landing, Skylake System (Stampede2) 250,000.0 Node Hours
2022 TACC Long-term tape Archival Storage (Ranch) 500.0 GB
The estimated value of these awarded resources is $71,990.00. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2021 SDSC Expanse CPU 853,846.0 Core-hours
2021 SDSC Expanse Projects Storage 1,000.0 GB
2021 TACC Dell/Intel Knights Landing, Skylake System (Stampede2) 235,000.0 Node Hours
2021 TACC Long-term tape Archival Storage (Ranch) 5,000.0 GB
The estimated value of these awarded resources is $65,062.92. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2020 SDSC Dell Cluster with Intel Haswell Processors (Comet) 789,978.0 SUs
2020 SDSC Medium-term disk storage (Data Oasis) 5,000.0 GB
2020 TACC Dell/Intel Knights Landing, Skylake System (Stampede2) 397,030.97 Node Hours
2020 TACC Long-term tape Archival Storage (Ranch) 5,000.0 GB
The estimated value of these awarded resources is $116,988.91. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2019 SDSC Dell Cluster with Intel Haswell Processors (Comet) 673,649.0 SUs
2019 SDSC Medium-term disk storage (Data Oasis) 500.0 GB
2019 TACC Dell/Intel Knights Landing, Skylake System (Stampede2) 67,365.0 Node Hours
2019 TACC Long-term tape Archival Storage (Ranch) 500.0 GB
The estimated value of these awarded resources is $27,799.69. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2017 SDSC Dell Cluster with Intel Haswell Processors (Comet) 692,869.0 SUs
2017 SDSC Medium-term disk storage (Data Oasis) 2,500.0 GB
2017 TACC Dell/Intel Knights Landing, Skylake System (Stampede2) 209,650.0 Node Hours
2017 TACC Long-term tape Archival Storage (Ranch) 3,000.0 GB
The estimated value of these awarded resources is $65,878.18. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2016 SDSC Dell Cluster with Intel Haswell Processors (Comet) 1,908,716.0 SUs
2016 SDSC Medium-term disk storage (Data Oasis) 5,000.0 GB
2016 TACC Dell PowerEdge C8220 Cluster with Intel Xeon Phi coprocessors (Stampede) 773,572.17 Core-hours
2016 TACC Dell/Intel Knights Landing, Skylake System (Stampede2) 36,488.0 Node Hours
2016 TACC Long-term tape Archival Storage (Ranch) 5,000.0 GB
The estimated value of these awarded resources is $53,015.03. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.

Other Titles:

There are no prior titles for this project.