SpinDynamica support > Simulations

density matrix simulation for parahydrogen induced polarization (PHIP)

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I wonder if there is an example for simulating PHIP?

I just downloaded SpinDynamica and am trying to get started, but no idea how.



Hi Ronghui,
 here is a quick example notebook that I hope will help get you started.
 all the best

ps. I've stripped out most of the graphics cells to reduce the file size but these should be restored when you execute the notebook.

An improved example set for PHIP is included here. This includes an ALTADENA simulation using a linear field sweep. The graphic output has been stripped out of the file to reduce space but will be restored on execution.

Dr. Levitt,

Thank you very much for the examples.

I wonder if there is any limit on the size of spin system in this case? I guess I saw you stated somewhere it is not good for more than 5 spins.

I would like to include other spins in the substrate to simulate the magnetization/hyperpolarization transfer to coupled spins, and this will give me more than 5 spins in total.

For instance, in the following paper, they saw slight polarization of aromatic region during the para-hydrogenation of styrene.

Para-hydrogen induced polarization in multi-spin systems studied at variable magnetic field


The best thing is just to try, Ronghui. You can keep expanding the size of the spin system until you find the simulation is too slow to be practical. My guess is that 6 spins will be manageable with the latest code. However the ALTADENA-style simulations which require numerical integration of differential equations under a continuous variation in the Hamiltonian are likely to be much slower.

I expect to introduce truncated operator bases in a future version which should allow the approximate simulation of larger systems. But this is not going to happen soon with my current time constraints.

As an alternative you can try the SPINACH program of Ilya Kuprov which can handle much larger numbers of spins with good numerical efficiency.


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