♻ Eco-friendly Packaging

How to find alternatives to single use plastics?

A transformation is underway to find sustainable alternatives to single use plastics. Packaging applications need to meet stringent performance criteria for penetration of water, oxygen, CO2 and other gases.

They also need to be suitable for manufacturing processes such as extrusion and have well understood pathways for degradation and reformatting.

BIOVIA software solutions provide a wide number of simulation methods for enabling innovation of these new materials

The information at molecular scales can help predict materials properties and to construct complex chemical transformation mechanisms.

Cellulose is highly abundant and in many ways an ideal replacement for oil-based polymer applications

However, cellulose can’t melt prior to degradation and it does not dissolve well in common solvents. In other words, it has poor processability.

Figure: One layer of cellulose molecules in a Iab structure and the hydrogen bonds responsible for the strong intermolecular interactions.
Figure: One layer of cellulose molecules in a Ιβ structure and the hydrogen bonds responsible for the strong intermolecular interactions.


How to find suitable solvents?

Use BIOVIA COSMOtherm to screen for ionic liquid candidates. Green solvents are ideal for dissolution of cellulose.

Venkatraman et al 1 screened 8 million potential materials and highlighted several low temperature cellulose-dissolving solvents.

In this recent review of food packaging applications,2 the authors discuss chemical modification and lamination as a route to overcome other shortcomings of cellulose derivatives for industrial packaging applications.

How does nano-functionalization affect barrier properties?

Would the deposited coating layers adhere to substrates?

What makes molecules pack to form crystals?

These questions can be addressed by using well-understood classical simulation workflows in BIOVIA Materials Studio.

Quantum mechanical solvers and recently introduced functionality for transition state searching – Materials Studio FlexTS – can also be employed to understand the thermally and chemically activated degradation products of new polymer materials.

Delivering great performance is only the beginning of the story in the design and delivery of sustainable packaging.

Download this free eBook3 to discover how these materials modeling and simulation topics fit into the end-to-end digital twin for sustainable packaging.



1 Sustainable Energy Fuels, 2019,3, 2798-2808; https://doi.org/10.1039/C9SE00472F

2 Nanomaterials 2020, 10, 1726; https://doi:10.3390/nano10091726

3 https://www.3ds.com/manufacturing/sustainable-manufacturing/sustainable-packaging-eco-friendly-packaging


James Wescott

Portfolio Manager for Materials Simulation at Dassault Systemes BIOVIA
With background in soft materials, James has worked with customers in applying BIOVIA’s molecular modeling and simulation solutions to innovate new materials for more than twenty years, and is currently the Product Manager for Materials Studio. He has publications and patents in a range of topics, and is especially interested in the application of coarse-graining methods and scale bridging strategies for enabling multiscale-multiphysics models.

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