Atomic-level breakdown of Green–Kubo relations provides new insight into the mechanisms of thermal conduction

Abstract Precise control of thermophysical properties of liquids through tailor-made design of the liquid molecular structure is a goal that, if achieved, could have significant positive impacts on machine design, performance and durability. In this work we show how the breakdown of the Green–Kubo r...

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Autores principales:	Likhith Manjunatha, Hiroshi Takamatsu, James J. Cannon
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/c8ca1774fdec4dcda90fc70380209e38
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spelling	oai:doaj.org-article:c8ca1774fdec4dcda90fc70380209e382021-12-02T15:53:46ZAtomic-level breakdown of Green–Kubo relations provides new insight into the mechanisms of thermal conduction10.1038/s41598-021-84446-92045-2322https://doaj.org/article/c8ca1774fdec4dcda90fc70380209e382021-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-84446-9https://doaj.org/toc/2045-2322Abstract Precise control of thermophysical properties of liquids through tailor-made design of the liquid molecular structure is a goal that, if achieved, could have significant positive impacts on machine design, performance and durability. In this work we show how the breakdown of the Green–Kubo relations down to the atomic level in molecular dynamics simulation can give useful insight into the mechanisms of thermal conduction. Using a group of five small alcohols as a case study, we demonstrate how combining this level of insight with differential-structure analysis reveals the competition for conduction between carbon and hydroxyl group atoms, and show how this competition contributes to the change in thermal conductivity observed in experiment. We hope that this method will become a useful tool in the quest for molecular-structure based thermal design.Likhith ManjunathaHiroshi TakamatsuJames J. CannonNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Likhith Manjunatha Hiroshi Takamatsu James J. Cannon Atomic-level breakdown of Green–Kubo relations provides new insight into the mechanisms of thermal conduction
description	Abstract Precise control of thermophysical properties of liquids through tailor-made design of the liquid molecular structure is a goal that, if achieved, could have significant positive impacts on machine design, performance and durability. In this work we show how the breakdown of the Green–Kubo relations down to the atomic level in molecular dynamics simulation can give useful insight into the mechanisms of thermal conduction. Using a group of five small alcohols as a case study, we demonstrate how combining this level of insight with differential-structure analysis reveals the competition for conduction between carbon and hydroxyl group atoms, and show how this competition contributes to the change in thermal conductivity observed in experiment. We hope that this method will become a useful tool in the quest for molecular-structure based thermal design.
format	article
author	Likhith Manjunatha Hiroshi Takamatsu James J. Cannon
author_facet	Likhith Manjunatha Hiroshi Takamatsu James J. Cannon
author_sort	Likhith Manjunatha
title	Atomic-level breakdown of Green–Kubo relations provides new insight into the mechanisms of thermal conduction
title_short	Atomic-level breakdown of Green–Kubo relations provides new insight into the mechanisms of thermal conduction
title_full	Atomic-level breakdown of Green–Kubo relations provides new insight into the mechanisms of thermal conduction
title_fullStr	Atomic-level breakdown of Green–Kubo relations provides new insight into the mechanisms of thermal conduction
title_full_unstemmed	Atomic-level breakdown of Green–Kubo relations provides new insight into the mechanisms of thermal conduction
title_sort	atomic-level breakdown of green–kubo relations provides new insight into the mechanisms of thermal conduction
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/c8ca1774fdec4dcda90fc70380209e38
work_keys_str_mv	AT likhithmanjunatha atomiclevelbreakdownofgreenkuborelationsprovidesnewinsightintothemechanismsofthermalconduction AT hiroshitakamatsu atomiclevelbreakdownofgreenkuborelationsprovidesnewinsightintothemechanismsofthermalconduction AT jamesjcannon atomiclevelbreakdownofgreenkuborelationsprovidesnewinsightintothemechanismsofthermalconduction
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Atomic-level breakdown of Green–Kubo relations provides new insight into the mechanisms of thermal conduction

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