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Implementation of coverage dependent Thermodynamics for surface species #59

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jongyoonbae opened this issue Jul 10, 2020 · 1 comment
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Implementation of coverage dependent Thermodynamics for surface species #59

jongyoonbae opened this issue Jul 10, 2020 · 1 comment
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work-in-progress An enhancement that someone is currently working on

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Abstract

Coverage dependent thermodynamics (enthalpic and entropic dependencies) for surface species is being implemented.

Motivation

To enable physically more accurate calculations of thermodynamic properties of surface species. Consequently more realistic binding energy will be calculated.

Description

A sub-class of SurfPhase will be created called CovDep_SurfPhase which will be called when coverage dependency on heat of formation flag is turned on. CovDep_SurfPhase will allow coverage dependency as a first-order or higher-order function.
@jongyoonbae jongyoonbae added the work-in-progress An enhancement that someone is currently working on label Jul 10, 2020
@speth speth mentioned this issue Jun 17, 2021
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@jongyoonbae
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Implementation of CoverageDependentSurfPhase has been merged!

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