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).

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!!

I am thoroughly disturbed. I just finished browsing through the technology magazine section of my local Barnes & Noble. A common theme ran through most of the magazine articles that I found rather unnerving.

“Can we trust robots? New models that will talk, act and look like humans…why experts are worried.” in Popular Mechanics.

“The mind readers – Scientists who can pluck images from your head” and “Cyborg Spy-Bugs! Terrifying Science or Innocent research?” in Popular Science.

“Robots – real-life androids that fight wars and save lives” in How it Works.

I realize that these are not peer-reviewed scientific publications, but the information in these magazines does reflect the state of current technology research. This, to me, makes reading about computers that can hack into our minds, remote control robots the size of an ant, and artificial intelligence that can mimic human thought, rather creepy. Read more »

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

Talking about what’s new at MVP and more info on CKS software from IBM. (Cant see the video? View it on YouTube: http://www.youtube.com/watch?v=oxb11X61WGo)

(for more on CKS see this post)

Brief Overview of Sculptor from Optimal Solutions

http://www.optimalsolutions.us/

Today, I want to give a brief background on a cool software tool, called Sculptor from Optimal Solutions. The guys at Optimal Solutions were very helpful in providing me with a webinar and demo of Sculptor in real time. (Thanks John and Taylor!)

Disclaimer for this post: This is not a full review but simply a brief introduction to the software. To learn more, visit http://www.optimalsolutions.us/ .

So what is Sculptor? From Optimal Solutions website:

“Put simply, Sculptor is shape deformation software. It can arbitrarily deform the shape of a computerized object whose shape is defined by the points of a grid. The grid is defined by a CFD [or an FEA] code”

One of the features of Sculptor is its’ geometry optimization ability. Figure below demonstrates really well how this software can save a lot of time and money during the engineering design process.

Figure courtesy of Optimal Solutions:

Sculptor takes out the need to go back and change geometry in CAD itself. The engineering design process becomes much more efficient, since the optimization feedback loop is now much shorter and less complex (see figure above). In addition re-meshing in CFD or FEA is not as complicated as changing geometry in CAD.

The engineer at Optimal Solutions told me that Sculptor works with virtually any CAD, CFD, and FEA software available.

This is a tool designed to save engineering time and company money, while making the design process more effective.

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

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 »

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

Why should you care?

If you and/or your colleagues are looking for clean, fast, reliable way to model  an engineering problem (s), contact me. Although not for everyone, outsourcing CFD, CAD and other CAE work might be a great solution for you and your company.

I will be involved in all of your communications with EURO/CFD to make sure that you get the highest quality service and the best possible solution to your problem.

Some stats on EURO/CFD:

Client List:  General Electric, Siemens, INRS, Saint-Gobain PAM, Alcatel, Arcelor Mittal, Constructions Métalliques Florentaises, EDF,  PSA,  TI Automotive, and Valeo. Read more »