"Reaction Coordinate" vs. "Spatial Positioning"

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Geoff Sobering

Posted: Sat Dec 06, 2003 12:27 pm

Guest

Like many I've been reading the C&E News letter exchange between
Drexler and Smalley. As a Chemist, it seems the crux of the argument
comes down to Smalley's assertion that the "reaction coordinate" (aka
series of molecular configurations) from reactants to products is more
complex than a simple series of positional changes (such as those
depicted in the diagram at the end of the introduction to the C&EN
exchange):
http://pubs.acs.org/cen/images/8148/8148cover_Mech.JPG

Drexler makes passing mention (w/o references) to the computational
chemistry work of Ralph Merkel ("and others"). I am very interested
in reading more about this work. I'm not at all familiar with the
"molecular manufacturing" literature, and was wondering if anyone
could suggest some articles (even better if they're available on-line,
as I'm no longer in academia...). I'm particularly interested in any
computational simulation of reactions driven by molecular
manipulators.

Cheers,

Geoff S.
sobering-at-mailbag-dot-com

James Logajan

Posted: Mon Dec 08, 2003 10:09 am

Guest

geoff_sobering@yahoo.com (Geoff Sobering) wrote:

Quote:

Drexler makes passing mention (w/o references) to the computational
chemistry work of Ralph Merkel ("and others"). I am very interested
in reading more about this work. I'm not at all familiar with the
"molecular manufacturing" literature, and was wondering if anyone
could suggest some articles (even better if they're available on-line,
as I'm no longer in academia...).

The book "Nanosystems" by Drexler is probably still a good starting point.

Quote:

I'm particularly interested in any
computational simulation of reactions driven by molecular
manipulators.

Accurate simulations of chemical reactions is still a challenging
computational problem. That hasn't stopped people from using faster, though
less accurate, schemes.

I'm not sure what papers Drexler had in mind, but perhaps it was one of
these:
http://www.zyvex.com/nanotech/CDAarticle.html
http://www.zyvex.com/nanotech/Habs/paper.html
http://www.zyvex.com/nanotech/nano4/brennerAbstract.html

There was some work done at NASA Ames that may be of interest, though I
can't seem to locate precisely what I had in mind, but these links may
provide some insight:

http://www.nas.nasa.gov/Research/Tasks/misctasks.html
http://www.nas.nasa.gov/Groups/Nanotechnology/workshop/schedule.html
http://www.nas.nasa.gov/Groups/SciTech/nano/index.html

Obviously there is a lot more work that has been done - those are links to
the ones that first came to mind.

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