Guns and Ammo : Real-World Impact of Computational Chemistry

As we rapidly count down the days to Armageddon, stockpiling food and money for the fall of humanity in a near McCarthic display, the impact of the computer on our everyday lives is quite apparent. From banking to looking up phone numbers to Christmas shopping, it's all just a few keystrokes from our grasp.

But while the importance of computers in general is obvious to us all, the impact of number crunchers, the simulation scientist, is probably a little more obscured from the view of the non-egghead. In the next few articles, we'll look at how computational researchers are making real contributions to visible, understandable projects. And, as usual, we'll start with computational chemistry.

For scientists working in and for Department of Defense laboratories, proving their real value is a part of every day life. They are constantly asked to show, in plain English, (and with pretty pictures, please) how their research is being put into use solving tangible problems. The government has heavy investments in research and development, so they want to make sure that their research money is leading to the developments that they want. They usually call it something snazzy like "Supporting the Warfighter." One of the largest areas of basic research in the DoD is chemistry, and simulation technology is becoming increasingly accepted as a way to cut costs of "wet" experiments or simply to probe problems that can't be approached experimentally.

One such scenario has unfolded in recent years at the Army Research Laboratory (ARL) at Aberdeen Proving Grounds in Maryland. Because Aberdeen houses an Army base, there is a lot of activity there involving guns and gunfire. One of the major problems that has been encountered is that the metal barrels of the rifles (henceforth referred to as "gun tubes") tend to erode over time and in certain atmospheric conditions. While the conditions for erosion are generally known, there's not really much that can be done to change them; soldiers will always fire guns, and there will always be humid climates to which to travel.

No, this problem had to be approached from the point of view of trying to determine what improvements could be made to the material comprising the gun tubes. In order to identify candidates, though, it was necessary to figure out exactly what was going on in the erosion process, and then identify properties which would make a material resistant to such phenomena. To approach this problem experimentally would take years of adjusting physical parameters and thousands of guns to be studied under the conditions of erosion.

To circumvent the expense and time constraints, a group of computational chemists at ARL have

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