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US-5.3.1: Tg determination by simulation (cooling ramp) #75

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US-5.3.1: Tg determination by simulation (cooling ramp)#75
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epic:analysisEpic 5.x: Analysis & post-processingphase:5Phase 5: Analysis (v2.1+)priority:P2Nice-to-have — can be deferred
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Phase 5: Analysis (v2.1+)
@Peariforme

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@Peariforme
Peariforme
opened on Mar 4, 2026

User Story

As a researcher, I want to determine Tg by plotting specific volume vs temperature.

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  • Automated cooling protocol (NPT at different temperatures)
  • Slope change detection (bi-linear regression)
  • Comparison with group-contribution-predicted Tg

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    epic:analysisEpic 5.x: Analysis & post-processingphase:5Phase 5: Analysis (v2.1+)priority:P2Nice-to-have — can be deferred

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