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From molecular models to whole-package ingress/egress calculations to structured filled-package protocols, prediction tools are integral to success in the packaging industry.
Get The Whole Package LLC involved at any phase!


We have extensive experience with both actual shelf-life testing and model predictions.  The interactive schematic here is an O2 -accelerated protocol template we’ve used many times.  We can help structure test protocols, suggest storage conditions and recommend product evaluations based on product attributes.  Click here to request consultation or information/referral.


We offer package performance modeling at numerous levels, from permeant P, D, S levels in polymers to food-product deterioration studies.  This graph shows a juice vitamin C evaluation using both actual storage (80°F/air protocol) and M-Rule® model calculations of headspace effect.  The model curves (solid traces) clearly show early destruction of vit. C from initial HS oxygen corresponding to neck geometry and fill levels.  The experimental trends can thus be better understood and realistic endpoints (shelf life) predicted.  Request M-Rule® modeling here.

Juice vitamin C (theoretical/experimental)
PHAE coating oligomer 3D rendering


We do molecular modeling, including energy minimization of oligomers; catalyst reaction zones; H-bonding evaluations of polymer functionalities and permeants; and CED estimates of solubility parameters.
This image is a ball-and-stick rendering of a linear PHAE coating (DP = 23, 75% protonated) with covalent, ionic and H-bonds; it is an energy-minimized structure using MM+ with electrostatic interactions.  You can request molecular modeling here.

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