User Case Study:
25 Years of Calculation Management Done Right: David Shelby of Eastman Chemical Company

For almost a century, Eastman Chemical Company (previously part of Eastman Kodak) has been producing specialty chemicals that are used in products people enjoy every day. These products range widely in their application, and incorporate the latest technologies in chemical, plastic, and fiber development. As a Research Fellow, David Shelby works on new technologies to drive innovation across the entire range of products offered at Eastman. He has to rely on a variety of tools and techniques, each offering their own unique strengths and weaknesses. At the foundation of David’s workflow, however, is a single tool that he uses to manage the calculations, analysis, and organization of his projects - Maple.

Maple, the calculation management tool from Maplesoft, gives engineers a central place to organize and perform their technical analysis for projects across industries. By functioning as both a powerful documentation environment and a calculation tool, Maple helps engineers capture all the relevant information for their projects in one environment. David uses Maple to develop solutions across a range of technical areas at Eastman.

Fluid Mechanics and Polymer Process Modeling
For many products based on advanced polymers, a key step in product development requires understanding how these materials will flow and orient as they are processed. When optimizing a new polyester resin for blow molded soft drink bottles, David used Maple to combine theoretical polymer melting and screw design models with experimental data in order to create a more realistic model of the extrusion and injection molding process. The model combines both complex symbolic equations and large amounts of numeric data, both of which can be handled by the computational engine in Maple. The optimization features in Maple allowed David to achieve an improved extrusion screw design which eliminated molding defects while simultaneously reducing energy consumption. Maple helped turn what was previously a design problem into a valuable efficiency that helped Eastman’s product stand out against the competition.

In another project, David used Maple to model how polymer composition interacted with the tentering/stretching process used to manufacture copolyester shrink film. This allowed for the development and commercialization of Embrace LV™ shrink film, which has grown to become one of Eastman’s most successful products, now used in packaging around the world. Furthermore, Maple’s suite of financial modeling tools helped enable the successful commercialization of another shrink film product: Eastman’s Embrace HY™ film. The economics of the product initially appeared to be commercially unattractive but financial models were created in Maple that incorporated nuances of the film, particularly around raw material cost and film density. This allowed David to convince both internal and external customers that cavitation in the material would help reduce overall costs, particularly in a way that was most relevant to customers. He used Maple’s documentation features to present his models to stakeholders, without having to recreate his work entirely in a new tool for reporting purposes. As a result, the product was successfully commercialized and label film is now used on many products, including many of the single-serve dairy products on the market today.

Optical Design and Image Analysis
To help support Eastman’s optical films business, David has used Maple to study how molecular properties affect orientational birefringence in compensation films. Such films are used in liquid crystal displays (LCD) to improve contrast ratio and to improve the wide-angle viewing performance of the display. To achieve the improved performance, the compensation film must be carefully matched to the liquid crystal matrix so that the relative birefringence of the layers cancels out. This can only be achieved by careful selection of monomers and film stretching conditions. Using Maple, David created a model that relates the optical performance of different polymer chains to the larger scale performance of the compensation film. The Maple model included a mix of molecular modeling, data analysis, and aspects of fluid mechanics, and helped David select the specific polymers and processing conditions that would yield the best performance. By being able to combine so many aspects of the rheo-optical problem in one place, it was possible to gain a much better understanding of the material performance and underlying pH than had been possible in the past.

Figure 1: (Left) An atomic model of a cellulose ester monomer, obtained from X-ray diffraction data and modeled in Maple. (Right) Atomic model showing analysis of bonds with the strongest positive birefringence (blue) and the strongest negative birefringence (red).

In another application, there was a need to understand the cell structure for structural foams being made for engineering applications. Because cell structure controls the strength of the foam as well as the amount of weight reduction that can take place, there was a need to be able to quickly analyze and quantify the morphology as prototype samples were being produced. To automate and improve this process, David used the image processing tools found within Maple. He developed a process where sample images were captured from a digital microscope and then imported into Maple where calculations could automatically be run on the images in real time. This allowed for the rapid determination of the distribution of pore sizes which could then be used to more quickly adjust processing conditions on the fly. David’s image processing technique helped significantly speed up these tasks at Eastman, noting “no other tool I’m familiar with lets me do all that image processing, and then do all the calculations I need, all in one place.”

Figure 2: Microscope images (top left) of the foam structures for analysis. By highlighting their edges more clearly (top right), and then using Maple to find and calculate their cell dimensions (bottom left), the distribution of the horizontal and vertical cell dimensions could be quickly analyzed (bottom right).

Thermodynamics and Chemical Engineering
When combining materials in polymers, there are a wide range of thermodynamic factors that come into play. For David, modeling the phase diagrams of polymers with various solvents and plasticizers is one particular task that can often become extremely complicated - especially without Maple. These models are intended to explain how a given material will behave under different conditions and concentrations. Attesting to Maple’s powerful symbolic capabilities, David remarked “I could do these by hand if I had 6 months to spare. With Maple, I can do them in a few days. I like to keep things in symbolic form as long as possible so that I can see and understand my calculations.”

When it comes time to add in numerical data, whether it is for phase diagrams or other chemical engineering tasks, Maple allows David to enter data directly, or assign parameters given values. By assigning parameters numerical values, if he ever needs to change a parameter, he need only make a single change, and the new value will be reflected in his entire workflow. To acquire this data, David uses a collection of literature values and experimental data. Recently, David acquired the Quantum Chemistry Toolbox from RDMChem, an add-on for Maple that allows him to define and analyze molecular structures from a database of over 96 million molecules. This toolbox has given David greater power in Maple to perform even more of his polymer research within a single computing tool.

A Single Tool for Calculation Management
Over the course of David Shelby’s academic and professional career, he has used Maple for projects that span almost every aspect of his work. Whether it is scratch calculations, collecting literature data, or complicated data analysis, he has come to use Maple as a starting place for every project. Depending on the project, different capabilities of Maple have helped David “use the software to support a variety of businesses across Eastman.” Over the years, David’s professional experience has led him to the understanding that managing calculations in one environment - derivations, analysis, and reporting - can provide significant benefits for himself and his organization. As his body of research and projects grows, he can consistently refer to past projects to reuse relevant calculations and avoid the additional time investment to understand complicated spreadsheets or relearn single-application tools. While David still maintains expertise in a variety of tools and techniques for his work, he has come to rely on Maple as his de facto tool for calculation management: “Maple? I use Maple for everything.”

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