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Software Science

Free Software for Chemical Process Simulation? 28

Posted by Cliff from the a-virtual-chemlab dept.
chthonicdaemon asks: "I am about to embark on a mission: to create a Free (as in freedom) chemical process simulator. My field is control engineering, and as such, dynamic simulation is what it is all about. There is an open source steady-state simulator called sim42, but I have not found one that can do dynamics. There is also a lot of work available in the form of implementation standards, so I am confident that it can be done. Is there anything like this out there that I have not found, and what open technology could I leverage to get this done faster (perhaps something like SML)."
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Free Software for Chemical Process Simulation? More

Free Software for Chemical Process Simulation?

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  • You made me remember I had this project 17 years ago. Now I would use Common Lisp as my programming language of choice for such a project. It takes time to grok, but it is worth the effort.
  • If it's for the challenge, then go right ahead and ignore what's below. But if it's because you want to get something specific done in as short a time frame as possible then carry on reading.

    It's highly unlikely that you're the first person to attempt such a project. In all likelyhood, there's something out there that either does what you want it to do or can be easily modified to do the job with a lot less effort that starting from scratch. But where are you going to find it?

    Well, if I were you, I'd fire

  • VMD? (Score:2, Informative)

    by mixwhit ( 712464 )
    Ok, not my field, but what about NAMD and VMD [uiuc.edu], a molecular dynamics program suite created by some people on the floor below me?

  • outsource to India (Score:1, Funny)

    by Anonymous Coward
    Everyone else is doing, why can't you? It's cheap, those guys are intelligent, and they'll do anything for $5/hr.

  • Is there commercial software that's comparable to what you want? (e.g. chemcad)

    Just trying to get a better idea of what you're looking for...
  • for projects like this is Scientific Applications on Linux [kachinatech.com]. There are heaps of applications there, many of them GPL, but I don't have a very clear idea of exactly what you are trying to achieve...
  • So essentially you want to build a SIMULINK clone, much like those Octave guys building a Matlab clone? You might want to consider using Octave as a base tool then, and extend it as you see fit.
    • So essentially you want to build a SIMULINK clone, much like those Octave guys building a Matlab clone?

      No. Essentially we want to build a dynamic chemical process simulator. Something like this http://www.aspentech.com/includes/product.cfm?Ind u stryID=9&ProductID=128. Interestingly, we have already built a system on top of Simulink that does a lot of what we want to do, but we have taken it about as far as it will go. We need to develop our own framework to get some extra speed and to avoid havi
      • Sounds like a big project to undertake. If you do start an open-source project, I'd be happy to contribute. (I have a chemical engineering background, and I know something about process control)

        Good luck.
  • I don't work on dynamic simulation, but I know people that do.

    I really don't know of any free / free dynamic simulators out there, even the academic ones are costly unless you are academic.

    ABACUSS II is available free from MIT, but it may not be the most friendly simulator, compared to Aspen or Hysys. Look at Barton's page. Process Systems Enterprises at Imperial has Gproms, they may give that to universities for free as well.

    Generally, for dynamic simulation, you are looking to solve Differential Alge
  • I've had great luck with AVG's antivirus product. It has all the same features as the big names like email scanning, real time file scanning, etc, and its free. Don't know about the Linux side, but I'm sure there is something equally respectable out there.

  • Some thoughts (Score:3, Informative)

    by SimJockey ( 13967 ) on Tuesday October 07, 2003 @08:55PM (#7158816) Homepage Journal
    The Sim in my user name refers to process simulation, this is what I do. Mostly steady state but I do do some dynamic work. I design oil refineries.

    If the submitter is following the thread still, I'd be interested to know more of what exactly they'd be interested in using this for in control systems. Are they interested in tuning controllers, training simulations, RTO? Different needs require different tools.

    Most of the important points have been made. Thermo package is going to be a big concern. A lot of money is invested in these things. The algotithms are often published, but the coefficients and implementations are proprietary. Without good reliable thermo, your results won't be of much interest to anyone.

    For dynamics, another concern is flow driven versus pressure driven. Each has it's advantages and more importantly serious compromises.

    Unit operations aren't actually that bad to model mathematically. Having a good flash algorithm will go a long way. Converging distillation with any kind of speed will take some cleverness, but is conceptually pretty simple. It is just scaling the VLE over many components.

    I've written simple stuff in Matlab pretty easily. Binary distillations, as an example.

    The biggest hurdle you will face is crediblity. Aspen, Simulation Sciences, and the like have been around a long time and have a pretty good track record. Engineers are comfortable with them enough to base design decisions on them. Even at that, any time a new version is released we are probably 6 months away from adoption due to our validation cycle.

    The company I work for is really near the top of the game as far as modelling refineries especially. And even with all of our experience and expertise, we are really wary of dynamic simulation. The concepts are really easy, and it doesn't seem like that big of a jump from steady state. But we take an awful long time to develop a dynamic simulation to the point where we are comfortable using it for design work. So much of it has to be hand-crafted as opposed to the simple drop-and-connect of many of the steady state packages.

    Long development cycles are big dollars, and most clients aren't prepared to spend them unless the carrot is big enough. Relief system modelling is where we see it the most often.

    I hope I am not being too discouraging here. Engineers by nature a fairly cautious lot. If something I design screws up, there are dead people and a smoking hole in the ground.

    Oh, and if the question of sequential modular versus equation oriented doesn't mean anything to you, I would walk away.
    • I think I should be clear about something. We are not aiming to create a commercial product, but rather something more useful for teaching modelling and control than big, locked commercial packages.

      In our lab, we have copies of Aspen Dynamic, Hisys and a few other dynamic simulators which aim to be very accurate. Unfortunately it is not really possible to tinker with the internals of these packages, and that can be very rewarding when learning about simulation/modelling.

      The software we have in mind
      • I don't know if you can get an academic license on it, but Aspen Custom Modeller lets you tinker with lots of the goodies under the hood.

        I hope I didn't come off as too negative in my previous post. Now that I know more about what you are headed for, I think you have a good chance of putting something together.

        I especially wish you good luck with CAPE-Open compatability, I've always thought that it was a great idea but that the big players were dragging their feet because they had a vested interest in th
  • I'd like to encourage you on your mission, but I get the feeling that you're a college student with more enthusiasm than experience. I'm working on a chemical process optimization system myself, so I know what size an undertaking it is. I've also worked in the field for years, so I also have an idea what goes into making this kind of software. So, before I ramble on, what's your background?
    • I am currently completing my Master's in Process control at the University of Pretoria, South Africa. I am not doing this alone -- our university will be working together with the Process Control departments of two other South African universities.

      I have extensive experience in programming and hands-on process experience. I think I am not totally unprepared. So, feel free to ramble.
      • OK, it's good that you're not doing it alone, and it's good that you're not aspiring to make a product out of it. For teaching purposes, you guys don't need to worry about accuracy or rigor, just something that converges, so I think you have a feasible project, as long as you don't attempt anything large. I wish I could send you some useful links, but I really haven't found that many myself. I'm going the nonlinear, rigorous, equation-oriented, DAE route, and there's not a lot of available code for that

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