RT Journal Article
T1 KUTE: Green-Kubo Uncertainty-Based Transport Coefficient Estimator
A1 Otero-Lema, Martín
A1 Lois-Cuns, Raúl
A1 Boado Fernández, Miguel Ángel
A1 Montes-Campos, Hadrián
A1 Méndez-Morales, Trinidad
A1 Varela Cabo, Luis Miguel
AB An algorithm for the calculation of transport properties from molecular dynamics simulations, kute, is introduced. The method estimates the integrals from the Green-Kubo theorem, taking into account the uncertainties of the correlation functions in order to eliminate arbitrary cutoffs or external parameters whose values could alter the result. In this contribution, the performance of kute is tested against other popular methods for the case of a protic ionic liquid for a variety of transport properties. It is found that kute achieves the same degree of accuracy as the equivalent formulation of the Einstein relations while performing better than other methods to calculate transport properties using Green-Kubo methods.
PB American Chemical Society
SN 1549-9596
YR 2025
FD 2025-03-24
LK https://hdl.handle.net/10347/42828
UL https://hdl.handle.net/10347/42828
LA eng
NO Otero-Lema M, Lois-Cuns R, Boado MA, Montes-Campos H, Méndez-Morales T, Varela LM. KUTE: Green-Kubo Uncertainty-Based Transport Coefficient Estimator. J Chem Inf Model. 2025 Apr 14;65(7):3477-3487. doi: 10.1021/acs.jcim.4c02219. Epub 2025 Mar 19. PMID: 40105208; PMCID: PMC12124720.
NO The financial support of the Spanish Ministry of Science and Innovation (PID2021-126148NA-I00 funded by MICIU/AEI/10.13039/501100011033/FEDER, UE) is gratefully acknowledged. Moreover, this work was funded by the Xunta de Galicia (GRC ED431C 2024/06). M.O.L. thanks the Xunta de Galicia for his “Axudas de apoio á etapa predoutoral” grant (ED481A 2022/236). This work was carried out within the framework of project HI_MOV “Corredor Tecnológico Transfronterizo de Movilidad con Hidrógeno Renovable”, with reference 0160_HI_MOV_1_E, cofinanced by the European Regional Development fund (ERDF), in the scope of Interreg VI A Spain Portugal Cooperation Program (POCTEP) 2021−2027. This publication and the contract of T.M.M. are part of the grant RYC2022-036679-I, funded by MICIU/AEI/10.13039/501100011033 and FSE+. This work is part of the project CNS2023-144785, funded by MICIU/ AEI/10.13039/501100011033 and the European Union “NextGenerationEU”/PRTR. H.M.C. thanks the USC for his “Convocatoria de Recualificación do Sistema Universitario Español-Margarita Salas” postdoctoral grant under the “Plan de Recuperación Transformación” program funded by the Spanish Ministry of Universities with European Union’s NextGenerationEU funds. R.L.C. acknowledges his Predoctoral Contract under the framework of the project PID2021- 126148NA-I00 funded by MICIU/AEI/10.13039/ 501100011033/FEDER, UE.
DS Minerva
RD 4 may 2026