The magnetic properties simulation of extended networks containing quantum spins, by original FORTRAN code "MCIsing", is presented. The computer code is based on Ising model and uses Monte Carlo-Metropolis (MCM) algorithm. The results of magnetic Monte Carlo studies on a garnet type lattice, Ising model ferrimagnet, provide insights into the exchange interactions involved in the Ferrites of Formula 5 Fe 2 O 3.3 Y 2 O 3 with Garnet Structure.
This work signifies the next step in our way in the magnetic properties simulation of spin clusters and extended networks containing quantum spins, by original FORTRAN codes based on Heisenberg–Dirac–VanVleck (HDVV) or Ising approaches, using Full Diagonalization Heisenberg Matrix (FDHM) or Monte Carlo–Metropolis (MCM) procedure, respectively. We present the results of magnetic Monte Carlo studies on a magnetite type lattice, Ising model ferrimagnet that provide insight into the exchange interactions involved in Cubic Ferrospinels. We have demonstrated that a comparatively simple model can reproduce ferrimagnetic behavior of ferrospinels, particularly for magnetite.
In a preceding study, the molecular hydrophobicity (RM0) was determined experimentally from reverse-phase thin-layer chromatography data for several substituted phenols and 2-(aryloxy-a-acetyl)-phenoxathiin derivatives, obtained from the corresponding phenoxides and 2-(a-bromoacetyl)-phenoxathiin. QSPR correlations for RM0 were explored using four calculated molecular descriptors: the water solubility parameter (log Sw), log P, the Gibbs energy of formation (DGf), and the aromaticity index (HOMA). Triparametric correlations do not improve substantially the biparametric correlation of RM0 in terms of log Sw and HOMA.
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