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Sutherland et al., 2021 - Google Patents

Nuclear quantum effects in thermal conductivity from centroid molecular dynamics

Sutherland et al., 2021

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Document ID
12311091358486368535
Author
Sutherland B
Moore W
Manolopoulos D
Publication year
Publication venue
The Journal of Chemical Physics

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Snippet

We show that the centroid molecular dynamics (CMD) method provides a realistic way to calculate the thermal diffusivity a= λ/ρc V of a quantum mechanical liquid such as para- hydrogen. Once a has been calculated, the thermal conductivity can be obtained from λ= ρc …
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    • G—PHYSICS
    • G06—COMPUTING; CALCULATING; COUNTING
    • G06F—ELECTRICAL DIGITAL DATA PROCESSING
    • G06F17/00—Digital computing or data processing equipment or methods, specially adapted for specific functions
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    • G—PHYSICS
    • G06—COMPUTING; CALCULATING; COUNTING
    • G06F—ELECTRICAL DIGITAL DATA PROCESSING
    • G06F17/00—Digital computing or data processing equipment or methods, specially adapted for specific functions
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