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T. Pham

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Aug 2026

Identification of Metal-Organic Frameworks for CO2 Capture from Humid Flue Gas: Integrating Molecular Simulation, Machine Learning, and Experimental Synthesis.

Increasing global CO2 emissions are driving efforts to develop advanced carbon capture materials. Metal-organic frameworks (MOFs) show great promise as CO2 adsorbents, yet maintaining performance under humid flue gas conditions remains a major challenge. Herein, we present an integrated computational high-throughput sc...

Jiayang Liu, Xiao-Liang Wang, Xiyang Liu et al. · 1 citation
Preprint Jul 2026

Overcoming Orchestration Bottlenecks at Exascale: A Decentralized, Policy-Driven Approach for Sim-AI Ensembles

EnsembleLauncher is introduced, a recursively hierarchical workflow orchestrator for exascale systems, featuring a fully decentralized control plane and a programmable scheduling policy interface that outperforms state-of-the-art tools by more than four times.

Harikrishna Tummalapalli, Christine M. Simpson, Riccardo Balin et al. · 0 citations

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