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Numerical Investigations of the Thermal, Pressure and Size Effects on 2D Spin Crossover Nanoparticles

Abstract : In the framework of the Ising-like model, the thermal and pressure effects on the spin crossover systems are evaluated through two-states fictitious spin operators σ with eigenvalues and respectively associated with the low-spin (LS) and high-spin (HS) states of each spin-crossover (SCO) molecule. Based on each configurational state, the macroscopic SCO system, is described by the following variables: m=Σ σi , s=Σ σi σj and c=Σ σk standing respectively for the total magnetization, the short-range correlations and surface magnetization. To solve this problem, we first determine the density of macrostates d[m][s][c], giving the number of microscopic configurations with the same m, s and c values. In this contribution, two different ways have been performed to calculate this important quantity: (i) the entropic sampling method, based on Monte Carlo simulations and (ii) a new algorithm based on specific dynamic programming. These two methods were tested on the 2D SCO nanoparticles for which, we calculated the average magnetization < σ> taking into account for short-, long-range interactions as well as for the interaction between surface molecules with their surrounding matrix. We monitored the effect of the pressure, temperature and size on the properties of the SCO nanoparticles
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Camille Harlé, Salah Eddine Allal, Devan Sohier, Thomas Dufaud, R. Caballero, et al.. Numerical Investigations of the Thermal, Pressure and Size Effects on 2D Spin Crossover Nanoparticles. Journal of Physics: Conference Series, IOP Publishing, 2017, 936, pp.012061. ⟨10.1088/1742-6596/936/1/012061⟩. ⟨insu-01576253⟩

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