From Atomic Level to Large-Scale Monte Carlo Magnetic Simulations

This paper refers to Monte Carlo magnetic simulations for large-scale systems. We propose scaling rules to facilitate analysis of mesoscopic objects using a relatively small amount of system nodes. In our model, each node represents a volume defined by an enlargement factor. As a consequence of this approach, the parameters describing magnetic interactions on the atomic level should also be re-scaled, taking into account the detailed thermodynamic balance as well as energetic equivalence between the real and re-scaled systems. Accuracy and efficiency of the model have been depicted through analysis of the size effects of magnetic moment configuration for various characteristic objects. As shown, the proposed scaling rules, applied to the disorder-based cluster Monte Carlo algorithm, can be considered suitable tools for designing new magnetic materials and a way to include low-level or first principle calculations in finite element Monte Carlo magnetic simulations.

Modeling Pulsars in dense star clusters

Over a hundred millisecond radio pulsars (MSPs) have been observed in globular clusters (GCs), motivating theoretical studies of the formation and evolution of these sources through stellar evolution coupled to stellar dynamics. Here we study MSPs in GCs using realistic N-body simulations with our Cluster Monte Carlo code. We show that neutron stars (NSs) formed in electron-capture supernovae can be spun up through mass transfer to form MSPs. Both NS formation and spin-up through accretion are greatly enhanced through dynamical interaction processes. We find that our models for average GCs at the present day with masses ≍ 2 × 105M⊙ can produce up to 10 – 20 MSPs, while a very massive GC model with mass ≍ 106M⊙ can produce close to 100. We show that the number of MSPs is anti-correlated with the total number of stellar-mass black holes (BHs) retained in the host cluster. As a result, the number of MSPs in a GC could be used to place constraints on its BH population. Some intrinsic properties of MSP systems in our models (such as the magnetic fields and spin periods) are in good overall agreement with observations.

Thermodynamics of the S2-to-S3 state transition of the oxygen-evolving complex of photosystem II

The S2 to S3 transition in the OEC of PSII changes the structure of the Mn cluster. Monte Carlo sampling finds a Ca terminal water moves to form a bridge to Mn4 and the Mn1 ligand E189 can be replaced with a hydroxyl as a proton is lost.