Molecular insights into the electric double-layer structure at a polymer electrolyte-electrode interface

Asha, Aysha Siddika; Iroegbu, Justice Nkemakolam; Visayas, Benjoe Rey B.; Mayes, Maricris L.; Shen, Caiwei

doi:10.1016/j.electacta.2023.142131

Cited by 2 publications

(2 citation statements)

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“…Ions emitted by one electrode reach the other electrode through the electrolyte, cyclically. New active materials are needed for electrodes and electrolytes, − while the use of multicharged ions is desired to continue increasing the power generation in a safe and efficient manner. Clean (solar) energy: Most commercial solar panels have an efficiency between 15% and 21%, with peaks around 50%. Research on materials and interfaces, as well as on electron and energy transfer, aided by computational tools, , aims at raising these numbers while reducing the cost for users.…”

Section: Scientific Challenges and Discoveriesmentioning

confidence: 99%

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A Perspective on Sustainable Computational Chemistry Software Development and Integration

Di Felice,

Mayes,

Richard

et al. 2023

J. Chem. Theory Comput.

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The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer science. The emergence of new computational paradigms associated with exascale technologies also poses significant challenges that require a flexible forward strategy to take full advantage of existing and forthcoming computational resources. In this context, the sustainability and interoperability of computational chemistry software development are among the most pressing issues. In this perspective, we discuss software infrastructure needs and investments with an eye to fully utilize exascale resources and provide unique computational tools for next-generation science problems and scientific discoveries.

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