David Smith: The issue was that it was very difficult to convince the vendors to accept the concept of open, nonproprietary simulation systems. Also the business of defining standard interfaces that will support the broad range of modeling activities encountered in the CPI was a very difficult task. One of the reasons for forming Global CAPE OPEN was to have greater participation in testing and extending those standards. Finally, my management says we have “ponied up” for 3 years with three people from DuPont participating in and leading parts of this activity. My current management feels that it is time for another U.S. company to step forward and lead the North American effort in Global CAPE OPEN.

Christos Georgakis, Lehigh University: Dave, what do you perceive as the computational challenges in achieving industrial-scale green chemistry, where green plants produce no pollution, only products? CAPE OPEN is among the challenges, but what other computational challenges exist?

David Smith: CAPE OPEN-compliant simulation software that is integrated as I suggested in Figure 5.2 will help because it will allow the evaluation of more process alternatives and thus increase the chances of finding process designs that will have minimal environmental impact. However, I believe the fundamental challenge is still one of chemistry. Greg McRae and his students have looked at some approaches to this problem. One approach is to start with different raw materials that might make a broader range of salable products but have much less or no waste. I think our businesses would not support this approach, as the yield to products other than the desired product could be significant. I think there is more hope in developing more selective catalysts and bio-catalysts.

Tom Edgar, University of Texas: I had an industrial chemist ask me recently about a problem that he is encountering. He says that his business people are on his case because every time they design a plant they find out they have about 20 percent overcapacity because of the intrinsic conservatism in designing the plant. Do you think one of the bottlenecks is this software problem?

David Smith: No, the problem is not with the existing software, nor will CAPE OPEN-compliant software solve the problem. I think the problem we all have is the fundamental uncertainty about kinetics, thermodynamics, and transport data during the design. It is costly, time-consuming work that is perceived as slowing down the design process. Since you do not know those properties accurately enough you tend to overdesign the plant. Initially that is viewed as a "bad" thing, but then 10 years down the road when you need incremental capacity you look like a hero because you get it cheaply.

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