Figure12

A comparative study between Monte Carlo entropic sampling method and local mean field investigations of thermal properties of spin-crossover nanoparticles based on Ising-like model

Figure 12. Comparison of the thermal evolution of the HS fraction in a SCO system with a size 7 $$ \times $$ 7 showing an excellent agreement between the MCES method (black squares) and the LMFA (blue up triangles). The calculation parameters are: $$ J_{bb}^{MCES}/k_{B} = 60\ \mathrm{K} $$, $$ J_{ss}^{MCES}/k_{B} = 60\ \mathrm{K} $$, $$ J_{bs}^{MCES}/k_{B} = 0\ \mathrm{K} $$, $$ J_{bb}^{LMFA}/k_{B} = 40\ \mathrm{K} $$, $$ J_{ss}^{LMFA}/k_{B} = 32.72\ \mathrm{K} $$, $$ \Delta/k_{B} = 1, 300\ \mathrm{K} $$, $$ G/k_{B} = 172\ \mathrm{K} $$, $$ L/k_{B} = 290\ \mathrm{K} $$, and ln($$ g $$) = 6.01.

Chemical Synthesis
ISSN 2769-5247 (Online)

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