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

Manjunatha, Likhith; Takamatsu, Hiroshi; Cannon, James

doi:10.1038/s41598-021-84446-9

Cited by 14 publications

(8 citation statements)

References 46 publications

(64 reference statements)

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“…which are linked to the kinetic of the molecular motion inside fluid itself, with these typically obtained using Green–Kubo relations. 50 − 52 …”

Section: Methods: State-of-the-artmentioning

confidence: 99%

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Perspectives in the Computational Modeling of New Generation, Biocompatible Ionic Liquids

Bodo

2022

J. Phys. Chem. B

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In this Perspective, I review the current state of computational simulations on ionic liquids with an emphasis on the recent biocompatible variants. These materials are used here as an example of relatively complex systems that highlights the limits of some of the approaches commonly used to study their structure and dynamics. The source of these limits consists of the coexistence of nontrivial electrostatic, many-body quantum effects, strong hydrogen bonds, and chemical processes affecting the mutual protonation state of the constituent molecular ions. I also provide examples on how it is possible to overcome these problems using suitable simulation paradigms and recently improved techniques that, I expect, will be gradually introduced in the state-of-the-art of computational simulations of ionic liquids.

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“…which are linked to the kinetic of the molecular motion inside fluid itself, with these typically obtained using Green–Kubo relations. 50 − 52 …”

Section: Methods: State-of-the-artmentioning

confidence: 99%

“…Finally, it provides the frictional properties of the liquid (viscosities, conductivities, diffusion etc.) which are linked to the kinetic of the molecular motion inside fluid itself, with these typically obtained using Green–Kubo relations. − …”

Section: Methods: State-of-the-artmentioning

confidence: 99%

Perspectives in the Computational Modeling of New Generation, Biocompatible Ionic Liquids

Bodo

2022

J. Phys. Chem. B

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“…The thermal or heat transport property of materials applied in nanotechnologies and other related application is of utmost importance. Varying theories have been used to explain the thermal conductivity of GFMs such as non-equilibrium MD (Galamba et al, 2007;Font et al, 2021), Green−Kubo formula with equilibrium MD (Manjunatha et al, 2021), Boltzmann transport equation (Tan et al, 2015;Jiang et al, 2017) and so on. Zhang et al (2012) studied the thermal conductivities (TC) of four GFMs and found that the presence of the acetylenic linkages in the GFMs caused excess reduction in their thermal conductivities due to the associated low atom density in the structures and weak single bonds.…”

Section: Thermal/thermoelectricmentioning

confidence: 99%

Recent advances on graphyne and its family members as membrane materials for water purification and desalination

et al. 2023

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Graphyne and its family members (GFMs) are allotropes of carbon (a class of 2D materials) having unique properties in form of structures, pores and atom hybridizations. Owing to their unique properties, GFMs have been widely utilized in various practical and theoretical applications. In the past decade, GFMs have received considerable attention in the area of water purification and desalination, especially in theoretical and computational aspects. More recently, GFMs have shown greater prospects in achieving optimal separation performance than the experimentally derived commercial polyamide membranes. In this review, recent theoretical and computational advances made in the GFMs research as it relates to water purification and desalination are summarized. Brief details on the properties of GFMs and the commonly used computational methods were described. More specifically, we systematically reviewed the various computational approaches employed with emphasis on the predicted permeability and selectivity of the GFM membranes. Finally, the current challenges limiting their large-scale practical applications coupled with the possible research directions for overcoming the challenges are proposed.

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“…To calculate kinetic properties, MD uses time-dependent fluctuations to integrate correlation functions (see section ). With Green–Kubo relations, MD has been used to calculate transport properties such as diffusivity, thermal conductivity, and dynamical heterogeneities. − , MD also captures fluctuations in thermodynamic parameters such as enthalpy and volume, allowing these atomic simulations to calculate thermodynamic fluctuations using the methods discussed in section …”

Section: Modeling Techniquesmentioning

confidence: 99%

Beyond the Average: Spatial and Temporal Fluctuations in Oxide Glass-Forming Systems

et al. 2022

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Atomic structure dictates the performance of all materials systems; the characteristic of disordered materials is the significance of spatial and temporal fluctuations on composition−structure−property−performance relationships. Glass has a disordered atomic arrangement, which induces localized distributions in physical properties that are conventionally defined by average values. Quantifying these statistical distributions (including variances, fluctuations, and heterogeneities) is necessary to describe the complexity of glassforming systems. Only recently have rigorous theories been developed to predict heterogeneities to manipulate and optimize glass properties. This article provides a comprehensive review of experimental, computational, and theoretical approaches to characterize and demonstrate the effects of short-, medium-, and long-range statistical fluctuations on physical properties (e.g., thermodynamic, kinetic, mechanical, and optical) and processes (e.g., relaxation, crystallization, and phase separation), focusing primarily on commercially relevant oxide glasses. Rigorous investigations of fluctuations enable researchers to improve the fundamental understanding of the chemistry and physics governing glassforming systems and optimize structure−property−performance relationships for next-generation technological applications of glass, including damage-resistant electronic displays, safer pharmaceutical vials to store and transport vaccines, and lower-attenuation fiber optics. We invite the reader to join us in exploring what can be discovered by going beyond the average.

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

Cited by 14 publications

References 46 publications

Perspectives in the Computational Modeling of New Generation, Biocompatible Ionic Liquids

Perspectives in the Computational Modeling of New Generation, Biocompatible Ionic Liquids

Recent advances on graphyne and its family members as membrane materials for water purification and desalination

Beyond the Average: Spatial and Temporal Fluctuations in Oxide Glass-Forming Systems

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