How Retired Chemists Handled a Talk on Computer Modeling

Posted on May 17th, 2010 by Masha Petrova

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!

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Video Review of Chemical Workbench-Tool for Modeling Reactive Flows and Developing Chemical Mechanisms

Posted on March 26th, 2010 by Masha Petrova

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.

ScreenShot

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

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Engineering Reference Books Review

Posted on February 3rd, 2010 by Masha Petrova

Hi All,

This is a quick review of some of my go-to engineering reference books that I use quite frequently. Let me know what I am missing in the comments below!

Best,
Masha

(If you’re having problems viewing, watch it on Youtube ( http://www.youtube.com/watch?v=UA7JBQE0Rf0)

Books reviewed in this video:
- Mathematical Handbook of Formulas and Tables from Shaum’s Outlines
- Modern Compressible Flow by J. Anderson
- An Introduction to Combustion by Stephen R. Turns
- Combustion Theory by F.A. Williams
- Numerical Simulation of Reactive Flow by e. Oran and J. Boris

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On Teaching

Posted on December 21st, 2009 by Masha Petrova

I just found out that my American Chemical Society courses have been officially added to the ACS spring schedule:

American Chemical Society

Computer Simulation of Reactive Flows: http://www.proed.acs.org/courses/course_overview.cfm?course_code=RFWEB

Essentials of Chemical Kinetics: http://www.proed.acs.org/courses/course_overview.cfm?course_code=KNWEB

This inspired me to write on the subject of teaching – specifically, why most engineering courses are taught in such boring ways, and what can be done about it.

Read more »

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Reactive Systems Solvers: Stochastic approach vs. Integrator

Posted on December 2nd, 2009 by Masha Petrova

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

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Contributing to the Bottom Line with Computer Modeling (Webinar)

Posted on August 26th, 2009 by Masha Petrova

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 »

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Little-known but useful software tools for modeling reactive flows – FlameMaster and DARS

Posted on June 24th, 2009 by Masha Petrova

In this post I would like to discuss two software tools which, while not as popular as Fluent, STAR-CD or CHEMKIN, can come very handy for some applications. For researchers on a budget, which probably means all of you reading this, these tools are either free, or are much cheaper than their competition. Since there is no such thing as free lunch – there are some downsides to keep in mind, which I’ll review as well. The tools that I would like to discuss here are FlameMaster and DARS, respectively.

Read more »

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