Theoretical Design of High-spin Organic Molecules with Heterocycles as Ferromagnetic Coupling Units

Novel stable high spin molecules possessing three different arranged fashions are designed with - · N-N< as a spin-containing(SC) fragment, phenylene as an end group and various aromatic molecules, such as benzene(1), 2,6-pyridine(2), 3,5-pyridine(3), pyridazine(4), 4,6-pyrimidine(5), 2,6-pyrimidine(6), pyrazine(7) and triazine(8), as a ferromagnetic coupling(FC) unit. The effects of the different coupling units on the spin multiplicities of the ground states and their stabilities were investigated by means of AM1-CI approach. It has been found that the spin densities on the two atoms of the SC fragment are different from delocalization results in the specific stability of - · N-N<. In these molecules, the stabilities of the triplet states decrease when the distance between the atoms of central SC(-N-) increases. It is shown that the heterocycles as the coupling units have influence on the stabilities of the high-spin ground states. That the heteroatom lying in m -phenyl can improve ferromagnetic coupling, while the heteroatom lying in o -phenyl or p -phenyl is not in favor of the ferromagnetic coupling.

ADMM-based Distributed State Estimation for Integrated Energy System

In order to have an accurate knowledge of system-wide operation states,it is necessary to perform state estimation for the integrated energy system(IES)as the basis of energy man-agement and control.Centralized state estimation is practically infeasible for IES due to the unreliability of communication,the barrier on privacy,and the large scale of integrated systems.This paper proposes a distributed state estimation algorithm based on the alternating direction method of multipliers(ADMM)for IES containing electricity,heat,and natural gas.Various coupling units are taken into full consideration in modeling of IES state estimation to reflect the harmonization of multi energy.On the basis of bilinear measurement model,the state estimation considering nonlinear measurements can be replaced by an equivalent three-stage problem containing two linear state estimations and an intermediate transformation to avoid non-convex optimization.The three-stage procedure for IES state estimation can be further decoupled over three sub-systems with coordination on coupling units,yielding a fully distributed scheme based on ADMM.A modified ADMM with the self-adjusting penalty parameter is also adopted to enhance the convergence.Simulation results demonstrate the validity and superiority of the proposed algorithm.