Hi MVP Readers,

This is a review/tutorial/intro video of KINTECH software tools:  Chemical Workbench - for modeling reactive flow processes, KinteckDB- database for storing species and reaction and chemical mechanism info, and KHIMERA - tool for calculating reaction rate parameters.

The video is in 4 parts.  It gives a good overview of what you might expect from KINTECH tools.  You can request a free trial version of the software by visiting: http://www.kintechlab.com, creating a login name and clicking on the “downloads” link.

DISCLAIMER: I am using the free trial version of this software. This is my personal, unbiased opinion. I am not paid, or in anyway compensated by to do a review of this software.

(I realize you can’t fast forward on these videos, sorry about that! I am using screentoaster.com, guess the fast forward capability is not available)

Part1: Chemical Workbench Overview

(Sorry about the lame background screen during the first 5 mins -  my webcam is lagging behind the screen video just in this first video! Bear with me - the other 3 videos uploaded just fine.)

Part2: Running an example

Part3: KintechDB (database tool) Overview (LOOOOOOOOOOOVE this tool!)

Part4: KHIMERA (Cool tool for creating your own rxn rate constants)

If you can’t view the video, try this link:

http://www.screentoaster.com/watch/stVEpQQkRIR19WSFxZWlxRXlZd

Please help make this blog better! In comments, let me know

1)What other software reviews you would like to see here?

2) How can I make these reviews better for you?

Cheers!
Masha

Today’s interview is with Professor Paul Ronney from University of Souther California.

Here are the questions that Paul, very kindly, agreed to discuss with me during this interview. (If you are having trouble listening to the interview, simply  install a Quicktime plug-in for your web browser).

I am looking for Speakers for the ACS Fall 2010 National Meeting and Exposition in Boston. And it just might be YOU!

DISCLAIMER: this is not a give-away or a lottery. I am offering you an opportunity to work hard to do something uncomfortable (public speaking); to take time out of your day job (or search for a job) in order to prepare a presentation, travel to a conference and to present in front of a bunch of strangers.  If you’re thinking  that that is a pretty crappy “opportunity”, read on

Dear MVP Readers,

I am organizing a session at 2010 ACS Fall meeting, titled: Computer Modeling - The Wave of the Future. The session is co-sponsored by the Division of Computers in Chemistry, Division of Chemical Information, and Division for Small Chemical Business.

Why you should care:

I am selecting speakers for this session and it is a wonderful chance  for many of you to:

-Present yourself as an expert in computer modeling, chemistry, biochemistry, engineering and/or small business development area

-Network with industry professionals in chemical, biochemical and engineering industry

-Grow professionally

-Boost your resume

-Learn what’s new in the chemistry field

-Develop you communication skills

Why might you want to do any of these things? (If you do not know the answer already, you REALLY need the info in my Toolkit!) All of the above can be instrumental in helping you get a job, grow your business, or help you become a more valued industry professional.

What you need to qualify:

- Ability to travel to Boston and attend ACS meeting on August 22-26 (you’ll be responsible for your own travel expenses, but if you are NOT an ACS member, you will get free admission to the conference on the day of presentation).

-Be working (or have worked) in area of computer modeling that has something to do with chemistry, biochemistry, biology or chemical or bio engineering

- Be able to say something about how modeling and simulation can help small businesses (I’d be happy to help you with this part, just contact me at masha@mvpmodelingsolutions.com, if you’re stuck on this one)

I am interested! What to do next:

If you have any questions for me about presenting at ACS, please submit them in comments below. I promise to answer all of them! If you are seriously thinking of presenting, please contact me at masha@mvpmodelingsolutions.com.

Finally, please pass the link to this post to any of your colleagues or friends who are looking to grow as a technical professional!

Best of luck!

UPDATE

You will need to formally submit a brief ( 1-3 paragraphs) abstract of your talk to ACS. Simply follow instructions below.

Please note: If chosen as one of the presenters, you will need to be able to travel to Boston and attend ACS meeting. You will be responsible for your own travel expenses and conference registration, however if you are NOT an ACS member, you will get free admission to the conference on the day your presentation.

TO SUBMIT YOUR ABSTRACT:

1) Go to: http://abstracts.acs.org

2) - If you are an ACS member and have already created on-line account, sign-in using your ACS ID.

- If NOT a member, click on “Registering is easy” button. Create your username and password and select the appropriate relationship to ACS.

3) Once signed in, choose the 240th meeting in Boston and select:

Submission

• Create New Abstract

4) Select SCHB: Division of Small Chemical Businesses - > Computer Modeling the Wave of the Future session

5) Follow the instructions. When you get to “Preferred Presentation method” select “Oral Only”

Please contact me with any questions. Best of luck!!

Hello all,

Happy, though rather belated, Thanksgiving. Hope everyone enjoyed a good meal and time with family.

I was traveling all last week and am just digging myself from underneath work that piled up during my absence. So I apologize for not getting a post up last week.

Recently I discovered a software tool for chemical kinetic modeling. It’s called the Chemical Kinetic Simulator (or CKS) from IBM Almaden research lab. The code has not been updated since mid-1990s, and I probably would not have given it much thought except for an interesting feature of this software.

The authors claim that CKS does not integrate sets of coupled differential equations to predict the time history of a chemical system. Instead the code uses a stochastic algorithm (type of Monte Carlo calculation) to propagate a reaction.  The authors claim that the stochastic method is much faster for stiff systems.

The  question is, if the stochastic method is much faster for solving reactive systems, why are most other software tools (e.g. Cosilab, Chemkin, DARS, FlameMaster, Chemical WorkBench) use solvers that integrate coupled systems of equations instead of using some form of a stochastic algorithm to solve chemically reactive systems?

I am determined to figure it out. In the next week I’ll be doing some research on the two solver methodologies , the CKS code and other related software. If you are dealing with anything that is chemically reacting,  stay tuned!

On the other hand, if you have some information on CKS OR stochastic vs. integrator methadologies that you would like to share with our readers, either comment below or contact me directly: masha@mvpmodeling solutions.com.

I will be sure to give due credit to everyone contributing information!

Best,
Masha

Thanks to all of you who responded to my previous post on “How Much is Your Time Worth?” Not only are you keeping this blog alive, you are making it more popular by the minute! Thank you for that.

I recently became the exclusive USA distributor for EURO/CFD, a European based company that provides CAD and CAE (including CFD) simulation services. The main reason for this partnership being that my services are complimentary to EURO/CFD’s. I educate organizations on how to be more successful with computer modeling, and how to translate real-world engineering problems into computer simulations. Once specific areas and techniques are identified, and if a client wants a fast, clean, expert solution to their modeling problem, EURO/CFD will do a great job on that side. The services of MVP Modeling Solutions and EURO/CFD greatly compliment each other resulting in a happy client with a start-to-end solution to their complex engineering problem.

Since my previous post on saving time and headache with outsourcing, got such rave reviews, this week I am continuing that theme and in the spirit of my new partnership with EURO/CFD I present to you:

TOP 5 REASONS TO OUTSOURCE YOUR MODELING WORK

Read more »

An expert with 25 years of experience in the field of fuel chemistry and chemical kinetics, Dr. Pitz addresses these questions in my interview with him:

1. Why are chemical mechanisms relevant? Who should study them and why?
2. From a kinetecist point of view a mechanism can never be proven to be correct, only shown to be incorrect. What is the point of testing mechanisms against experimental data? Would they always be “incorrect” and is it better to just stick to experiments?
3. Could computations that use chemical mechanisms ever be useful?
4. What is the difference between detailed and reduced chemistry mechanisms? What do you see as being the biggest challenge in obtaining reduced mechanisms?
5. What is the biggest misconception that engineers have about chemical mechanisms?
6. What is the biggest challenge in reactive flow simulation and modeling?
7. If you had to give one piece of advice to an engineer who is thinking of adding some reactive flow modeling to his research and is looking for mechanisms – what would it be?

Dr. Pitz Bio:

Dr. Pitz received his Ph.D. in mechanical engineering from the University of California, Berkeley, under the supervision of Professor Robert F. Sawyer. He received his B.S. and M.S. degrees in engineering science from Purdue University.  He has been developing chemical kinetic mechanisms for hydrocarbon fuels and alternative fuels at Lawrence Livermore National Laboratory for over 25 years.  He has been using these mechanisms to study applied problems of ignition and pollutant emissions from HCCI and diesel engines, and engine knock in spark ignition engines.  For his work, he has received the Horning Award and the Cowell Merit Award from the society of automotive engineers.

(Click on “play” button to listen tot he 35 minute interview. If you are not able to listen, make sure that Quicktime plug-in is installed) Read more »

Dear Readers,

Today we have a great post by a guest author - Jeff Waters. Jeff has been involved with CFD and 3D modeling industry for quite sometime.  He has been kind enough to share with us his tips for “recession proofing your CFD work.” As you read this piece, you will probably see a lot of similarities between Jeff’s point of view and my own. Interestingly enough, we  each wrote our posts independently. What does that tell you about paying attention to how simulation is being used in your company? Read more »

Are you finding it easy to get funding for projects that involve computer modeling? Or is it rather difficult to get budgets approved for new software licenses, and computer workstations? This article in Product Design and Development on-line might be of use to many of you. Please share with us your experience by posting comments!

Read more »

Just a side note: we have been getting some wonderfull comments from all of you on current AND older posts. I try to respond to all, or at least most, of your comments. If you posted comments here previously, I highly encourage you to check back on those posts to see what responses you recieved.

Get latest updates from Twitter: Twitter.com/MVPetrova

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“I saw the dull yellow eye of the creature open; it breathed hard, and a convulsive motion agitated its limbs.

How can I describe my emotions at this catastrophe, or how delineate the wretch whom with such infinite pains and care I had endeavored to form? His limbs were in proportion, and I had selected his features as beautiful. Beautiful!–Great God! His yellow skin scarcely covered the work of muscles and arteries beneath; his hair was of a lustrous black, and flowing; his teeth of a pearly whiteness; but these luxuriances only formed a more horrid contrast with his watery eyes, that seemed almost of the same colour as the dun white sockets in which they were set, his shriveled complexion and straight black lips.

…I had worked hard for nearly two years, for the sole purpose of infusing life into an inanimate body. For this I had deprived myself of rest and health. I had desired it with an ardour that far exceeded moderation; but now that I had finished, the beauty of the dream vanished, and breathless horror and disgust filled my heart.”

Read more »

I am trying out another spiffy new way to provide valuable information to you, MVP blog readers. This is a 4 minute slide presentation about two biggest problems that plague the reactive flow modeling efforts in the engineering industry.

Basically, they boil down to two issues:

1) A perfect modeling software does not exist

2) Chemical mechanisms are user input

- Correct mechanisms do not exist

-  An industry standard for mechanism testing does not exist

Interested? Play the video or watch it on youtube if your browser gives you problems. Read more »