Dear Readers,

Very sorry for such a long absence from this blog! I recently came back from an ACS (American Chemical Society) speaking tour, which was a very interesting and enriching experience for me. Currently, I am working on a couple of potential book proposals as well. There might be an upcoming opportunity for you to contribute to a book on a subject related to chemical kinetics and computer modeling. So stay tuned!

This was the first time I have gone on an ACS speaking tour and it was a very interesting experience. I would recommend it to anyone looking to grow as a professional in a technical field.

This is how the volunteer speaker service works: ACS puts together a list of experts in various chemical fields who would like to volunteer to be traveling speakers. Various ACS local sections then go through the list and choose which speakers they would like to invite to a specific local meeting.

If you are one of the speakers who has selected by a particular group of local sections (a circuit), you get to travel around that area for a week and present a new talk each day in a new location. I did not realize that the more options for talk topics you provide, the more likely are the chances of various locations picking different topics . So I ended up giving 6 talks in 5 days on 4 different topics. My circuit covered a good portion of Wisconsin, which turns out to be a relatively large state, so I had 3- 5 hours of driving in between different locations.

In case you’re interested, here is what my schedule looked like:

Monday, April 19, 2010

Location: La Crosse, WI

Venue: University of Wisconsin - La Crosse

Topic: Economic Crisis and the Need for Computer Modeling

Tuesday, April 20, 2010

Location: Milwaukee, WI

Venue: ACS Annual meeting

Topic: 10 Ways to Increase Your Value

Wednesday, April 21, 2010

Location: Appleton, WI

Venue: Lawrence University

Topic: A Wife, a Mother, and a PHD

Thursday, April 22, 2010

Location: Stevens Point, WI

Venue: ACS meeting + university campus talk

Topic : A Wife, a Mother, and a PHD and Economic Crisis and the Need for Computer Modeling

Friday, April 23, 2010

Location: Houghton, MI

Topic: Importance of Perception - Why You Should Care About What Others Think

During each presentation I had a completely different audience. One day it was a large group of students. Another day it was a small mix of professors and graduate researchers. Yet another day I presented to a mixture of chemists from industry and academia.

One of my favorite audiences was in Eau Clair, where I presented the “Computer Modeling” talk to a group of retired industry chemists. Considering that half of my audience has never used a computer for so much as e-mail, it was an interesting presentation. But I have to say the retired chemists were one of the most inquisitive and interested audiences I had on this trip!

Going into the talk I had a bit of a panicky moment. Some of these people have been doing experiments in the lab for longer than two of my lifetimes. How in the world was I going to explain to them that we are on the path of moving more and more of these experiments into this teeny box called a “computer”?!

Amazingly, my audience stayed curious and interested through the whole talk. Afterwards, some of the listeners shared a few stories about how back in the day, you had to use stacks of punch cards to program just a few lines of code. Maybe because the have seen such evolution of science and technology over their lifetimes, the idea of more and more experiments being done virtually, inside of a computer did not seem surprising to them.

Now if only I can have such an open-minded audience at TurboExpo next month!

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).

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

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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 »

We have yet another excellent interview this week! The author of the pioneering book the “Combustion Theory,” Professor Forman Williams,  sat down with me to discuss the past, present and future of combustion.

But first, as always,  some excitting MVP updates:

- Coming up on MVP blog in the beginning of October  - an interview with Dr. Bill Pitz from Lawrence Livermore National Laboratory.  Dr. Pitz will answers questions on importance of chemical mechanisms and talks about some challenges facing the fuel chemistry industry. 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 »

Dear Readers,

I invite you ALL to sign up for my Webinar hosted by www.NAFEMS.org on Contributing to the Bottom Line with Computer Modeling.  Best part? You do not have to be a NAFEMS member and the webinar is compltely FREE! Learn how to use engineering computer modeling in your organization to cut costs, save time and create more innovative products.

To register go here : http://www.nafems.org/events/nafems/2008/bottomline/

Read more »