Title
Numerical Investigations of the Thermal, Pressure and Size Effects on 2D Spin Crossover Nanoparticles
Date Issued
01 December 2017
Access level
open access
Resource Type
conference paper
Publisher(s)
Institute of Physics Publishing
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 = -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.
Volume
936
Issue
1
Language
English
OCDE Knowledge area
Física atómica, molecular y química
Scopus EID
2-s2.0-85041178895
Source
Journal of Physics: Conference Series
ISSN of the container
17426588
Conference
6th International Conference on Mathematical Modelling in Physical Sciences, IC-MSQUARE 2017
Sponsor(s)
CHAIR Materials Simulation and Engineering, UVSQ, Université Paris Saclay is gratefully acknowledged. The present work has also been supported by the French "Ministère de la Recherche", Université de Versailles St. Quentin en Yvelines, CNRS and ANR BISTA-MAT: ANR-12-BS07-0030-01, whose support is highly appreciated.
Sources of information: Directorio de Producción Científica Scopus