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pro vyhledávání: '"Timothy Duignan"'
Predicting the properties of salt water using neural network potentials and continuum solvent theory
Electrolyte solutions play a fundamental role in a vast range of important industrial and biological applications. Yet their thermodynamic and kinetic properties still can not be predicted from first principles. There are three central challenges tha
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https://explore.openaire.eu/search/publication?articleId=doi_________::d07527a4a2f8a1b416f336cbfce9bcea
https://doi.org/10.26434/chemrxiv-2022-jndlx
https://doi.org/10.26434/chemrxiv-2022-jndlx
Autor:
Timothy Duignan, Xiu Song Zhao
The osmotic/activity coefficients are one of the most fundamental and important properties of electrolyte solutions. There is currently no reliable means of predicting them from first principles without relying on extensive fitting to experimental me
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https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a521efceac6ed8c814bfbfb2add1eac
https://doi.org/10.26434/chemrxiv.12768428.v1
https://doi.org/10.26434/chemrxiv.12768428.v1
Autor:
Xiu Song Zhao, Timothy Duignan
Accurate models of the free energies of ions in solution are crucial for understanding and modelling the huge number of important applications where electrolyte solutions play a crucial role such as electrochemical energy storage. The Born model, dev
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https://explore.openaire.eu/search/publication?articleId=doi_________::bf51002ed08c0f7ccfcb9cf043ff684b
https://doi.org/10.26434/chemrxiv.12645596
https://doi.org/10.26434/chemrxiv.12645596
Accurately predicting the molecular structure of solutions is a fundamental scientific challenge. Using quantum mechanical density functional theory (DFT) to make these predictions is hindered by significant variation depending on which DFT functiona
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https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dec7031b38043bbeff62e67ca4a356da
https://doi.org/10.26434/chemrxiv.10288314.v1
https://doi.org/10.26434/chemrxiv.10288314.v1
Autor:
Timothy Duignan, Xiu Song Zhao
Supercapacitors cannot fulfill their potential as energy storage devices without substantially improving their comparatively low energy density. This requires improving their capacitance. Unfortunately, predicting the capacitance of the carbon-based
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https://explore.openaire.eu/search/publication?articleId=doi_dedup___::33c2be1f66d9c4cb2c4246dcabe6f8fa
https://doi.org/10.26434/chemrxiv.7149461
https://doi.org/10.26434/chemrxiv.7149461
The surface tension of dilute salt water is a fundamental property that is crucial to understanding the complexity of many aqueous phase processes. Small ions are known to be repelled from the air-water surface leading to an increase in the surface t
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https://doi.org/10.26434/chemrxiv.5732976.v3
https://doi.org/10.26434/chemrxiv.5732976.v3