Relaxation Engine

A collection of Mathematica programs, tutorials and supporting information on the subject of automated symbolic processing of Bloch-Redfield-Wangsness relaxation theory equations.

Introduction to pattern matching

pattern_matching_intro.pdf – a brief outline of pattern matching in Mathematica
tutorial_1.nb – a tutorial worksheet, demonstrating the power of pattern matching in Mathematica
brw_engine_lecture.pdf – a conference lecture on the subject of automation of BRW theory processing

Pattern matching practicals

practice_1.nb – practice worksheet 1 (dipolar, hyperfine and other traceless bilinear mechanisms)
practice_2.nb – practice worksheet 2 (CSA, g-anisotropy and other traceless linear mechanicsms; includes cross-correlations)
practice_3.nb – practice worksheet 3 (ZFS relaxation in a spin-3/2 electron shell coupled to a spin-1 nucleus)
practice_4.nb – practice worksheet 4 (radical pair, including g-anisotropy, hyperfine coupling to a nucleus and all cross-correlations thereof)

Examples of relaxation theory processors 

CSA-CSA cross-correlation in a two-spin system (the general case of arbitrarily oriented CSAs with three different eigenvalues)
Point DD relaxation in a two-spin system (the classical case of point dipole relaxation in a two-spin system)
CSA-DD-CSA cross-correlation in a two-spin system (2xCSA + 1xDD, orientations arbitrary, eigenvalues different, incl. cross-correlations)
Relaxation due to the modulation of a scalar interaction in a two-spin system (HFC modulation by electron relaxation or conformational mobility)


R.K. Wangsness, F. Bloch, The Dynamical Theory of Nuclear Induction, Physical Review 89 (1953) 728-739.
A.G. Redfield, On the Theory of Relaxation Processes, IBM Journal of Research and Development 1 (1957) 19-31.
M. Goldman, Formal theory of spin-lattice relaxation, Journal of Magnetic Resonance 149 (2001) 160-187.
I. Kuprov, N. Wagner-Rundell, P.J. Hore, Bloch-Redfield-Wangsness theory engine implementation using symbolic processing software, Journal of Magnetic Resonance 184 (2007) 196-206.