TY - JOUR

T1 - Numerical Investigations of the Thermal, Pressure and Size Effects on 2D Spin Crossover Nanoparticles

AU - Harlé, C.

AU - Allal, S. E.

AU - Sohier, D.

AU - Dufaud, T.

AU - Caballero, R.

AU - De Zela, F.

AU - Dahoo, P. R.

AU - Boukheddaden, K.

AU - Linares, J.

N1 - Publisher Copyright:
© Published under licence by IOP Publishing Ltd.

PY - 2017/12/1

Y1 - 2017/12/1

N2 - 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 = -1 and = +1 respectively associated with the low-spin (LS) and highspin (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.

AB - 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 = -1 and = +1 respectively associated with the low-spin (LS) and highspin (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.

UR - http://www.scopus.com/inward/record.url?scp=85041178895&partnerID=8YFLogxK

U2 - 10.1088/1742-6596/936/1/012061

DO - 10.1088/1742-6596/936/1/012061

M3 - Conference article

AN - SCOPUS:85041178895

SN - 1742-6588

VL - 936

JO - Journal of Physics: Conference Series

JF - Journal of Physics: Conference Series

IS - 1

M1 - 012061

T2 - 6th International Conference on Mathematical Modelling in Physical Sciences, IC-MSQUARE 2017

Y2 - 28 August 2017 through 31 August 2017

ER -