Figure14

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 14. Phase diagram T versus ($$ J_{bs}^{MCES}/k_{B} $$) for a 7 $$ \times $$ 7 system. The red, blue and black squares correspond, respectively, to the upper and lower transitions ($$ T_{up} $$) and ($$ T_{down} $$) temperatures of the thermal HS fraction and to the equilibrium temperature of the surface by LMFA. The red, blue and black stars correspond, respectively, to the upper and lower transitions ($$ T_{up} $$) and ($$ T_{down} $$) temperatures of the thermal HS fraction and to the equilibrium temperature of the surface by MCES. The computational parameters are: $$ J_{bb}^{MCES}/k_{B} = 60\ \mathrm{K} $$, $$ J_{ss}^{MCES}/k_{B} = 60\ \mathrm{K} $$, $$ \Delta/k_{B} = 1, 300\ \mathrm{K} $$, $$ G/k_{B} = 172\ \mathrm{K} $$, $$ L/k_{B} = 290 K $$, and ln($$ g $$) = 6.01.

Chemical Synthesis
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