Monte Carlo entropic sampling applied to Ising-like model for 2D and 3D systems

C M Jureschi,Y Alayli,P R Dahoo,J Linares

doi:10.1088/1742-6596/738/1/012051

Abstract

In this paper we present the Monte Carlo entropic sampling (MCES) applied to an Ising-like model for 2D and 3D system in order to show the interaction influence of the edge molecules of the system with their local environment. We show that, as for the 1D and the 2D spin crossover (SCO) systems, the origin of multi steps transition in 3D SCO is the effect of the edge interaction molecules with its local environment together with short and long range interactions. Another important result worth noting is the co-existence of step transitions with hysteresis and without hysteresis. By increasing the value of the edge interaction, L, the transition is shifted to the lower temperatures: it means that the role of edge interaction is equivalent to an applied negative pressure because the edge interaction favours the HS state while the applied pressure favours the LS state. We also analyse, in this contribution, the role of the short- and long-range interaction, J respectively G, with respect to the environment interaction, L.

Highlights

Simulation of physical processes is a challenge for scientists trying to understand how the physical processes that occur inside materials drive their properties
By increasing the value of the edge interaction, L, the transition is shifted to the lower temperatures: it means that the role of edge interaction is equivalent to an applied negative pressure because the edge interaction favours the high spin (HS) state while the applied pressure favours the low spin (LS) state
In this work the role of edge molecules as active molecules that interact with their local environment are analyzed using Monte Carlo entropic sampling (MCES) method applied to an Ising-like model

Summary

Introduction

Simulation of physical processes is a challenge for scientists trying to understand how the physical processes that occur inside materials drive their properties. In this paper we present the Monte Carlo entropic sampling (MCES) applied to an Ising-like model for 2D and 3D system in order to show the interaction influence of the edge molecules of the system with their local environment. As for the 1D and the 2D spin crossover (SCO) systems, the origin of multi steps transition in 3D SCO is the effect of the edge interaction molecules with its local environment together with short and long range interactions.

Results

Conclusion