文档介绍：High putations in NMR
by
Wyndham Bolling Blanton
. Chemistry (Carnegie Mellon University) 1998
. Physics (Carnegie Mellon University) 1998
A dissertation submitted in partial satisfaction of the
requirements for the degree of
Doctor of Philosophy
in
Chemistry
in the
GRADUATE DIVISION
of the
UNIVERSITY OF CALIFORNIA, BERKELEY
Committee in charge:
Professor Alexander Pines, Chair
Professor Jeffrey A. Reimer
Professor Raymond Y. Chiao
David E. Wemmer
Fall 2002
The dissertation of Wyndham Bolling Blanton is approved:
Chair Date
Date
Date
Date
University of California, Berkeley
Fall 2002
High putations in NMR
Copyright
c 2002
by
Wyndham Bolling Blanton
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Abstract
High putations in NMR
by
Wyndham Bolling Blanton
Doctor of Philosophy in Chemistry
University of California, Berkeley
Professor Alexander Pines, Chair
As an analytic noninvasive technique to study molecules in their natural envi-
ronment, NMR has little equal. The advancement of the technique is beginning to enter
a new phase, where many body dynamics, complex control, and precise measurements of
many body spin properties preclude any exact theoretical treatment. Approximation meth-
ods and other reductions in the set of parameter spaces are currently used to obtain some
form of intuition about a simplified NMR system; however, to exactly profile a real system,
numerical simulation is required.
The scope of most NMR simulations is chiefly regulated to small spin systems,
where the dynamics are simplified enough to simulate efficiently. The cause is typically
based on a poor understanding of how to simulate an NMR situation effectively and effi-
ciently. This seems consistent with the fact that most NMR spectroscopists are -
puter scientists as well. The introduction of novel programming paradigms and numerical
techniques seems to have eluded the field. plete simulation environment for NMR is
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presented here marrying three funda