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Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology Report of a Workshop (1999) / Chapter Skim
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Session 2 Panel Discussion
Pages 91-96

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From page 91...
... We have been developing very complex parallel code at PNNL, and the only way we have been able to do it is by putting teams of applied mathematicians, computer scientists, and chemistry domain specialists and users together to solve the problem. Fundamentally, academics will have to change to allow teaming to happen and for that to be a profitable part of the university curriculum.
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From page 92...
... Specifically, I think that there is a lot of creative work that we need to do with our education colleagues to devise new models for learning and intelligently using complex software tools that have many options and possibilities. This is particularly relevant for the casual user, which is what most industrial users are.
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From page 93...
... Wouldn't you think by 2020 we would have done away with that completely, and be using quantum mechanics and simulation together to calculate the total energy functions, and not calculating individual two-body potentials? David Dixon: One would hope that we would be able to do the quantum mechanics then, but, as Peter Taylor mentioned this morning, it is extremely expensive to get those very small energies correctly.
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From page 94...
... in chemical engineering rather than a community college degree? Someone in an editorial recently likened that person to essentially having the same responsibility as an airplane pilot in terms of the financial implications as well as possible safety implications.
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From page 95...
... The other question I have is more general. Greg talked about a balanced approach to doing modeling, both in terms of software and hardware, and I was just curious about your opinion on the allocation of resources for supporting computational chemistry.
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From page 96...
... The problem that we ran into was that, for reasons I could not understand, the people who wanted the answers were upset because they had to wait 2 hours for them; they did not realize that the business time scale that were dealing with probably involved days or weeks. These guys are used to running Excel spreadsheets in minutes, and the fact that they had posed a problem to the computer and had to wait for 2 hours for an answer was a very difficult cultural thing for them to deal with.
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Key Terms

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  • david dixon
  • gintaris reklaitis
  • potential functions

  • gregory mcrae
  • computational chemistry
  • team approaches
  • little bit
  • quantum mechanics

  • balanced approach
  • materials research
  • engineering school
  • david smith
  • supply chain

  • thermophysical properties
  • algorithm development
  • total energy
  • complex parallel
  • considering pairwise

  • dupont supplying
  • simulation plan
  • chronologically gifted
  • typical graduating
  • community college

  • chemistry domain
  • running excel
  • school called
  • train graduate
  • adipic acid


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