Designing spirobifullerene core based three-dimensional cross shape acceptor materials with promising photovoltaic properties for high-efficiency organic solar cells

The development of organic electron acceptor materials is one of the key factors for realizing high-performance organic solar cells (OSCs). Nonfullerene electron acceptors, compared to traditional fullerene acceptor materials, have gained much impetus owing to their better optoelectronic tunabilities and lower cost, as well as higher stability. Therefore, 5 three-dimensional (3D) cross-shaped acceptor materials having a spirobifullerene core flanked with 2,1,3-benzothiadiazole are designed from a recently synthesized highly efficient acceptor molecule SF(BR) ₄ and are investigated in detail with regard to their use as acceptor molecules in OSCs. The density functional theory (DFT) and time-dependent DFT (TDDFT) calculations have been performed for the estimation of frontier molecular orbital (FMO) analysis, density of states analysis, reorganization energies of electron and hole, dipole moment, open-circuit voltage, photo-physical characteristics, and transition density matrix analysis. In addition, the structure-property relationship is studied, and the influence of end-capped acceptor modifications on photovoltaic, photo-physical, and electronic properties of newly selected molecules ( H1-H5 ) is calculated and compared with reference ( R ) acceptor molecule SF(BR) ₄ . The structural tailoring at terminals was found to effectively tune the FMO band gap, energy levels, absorption spectra, open-circuit voltage, reorganization energy, and binding energy value in selected molecules H1 to H5 . The 3D cross-shaped molecules H1 to H5 suppress the intermolecular aggregation in PTB7-Th blend, which leads to high efficiency of acceptor material H1 to H5 in OSCs. Consequently, better optoelectronic properties are achieved from designed molecules H1 to H5 . It is proposed that the conceptualized molecules are superior than highly efficient spirobifullerene core-based SF(BR) ₄ acceptor molecules and, thus, are recommended to experiments for future developments of highly efficient solar cells.     

Application of Hilbert＇s Projective Metric on Symmetric Cones

Let Ω be a symmetric cone. In this note, we introduce Hilbert＇s projective metric on Ω in terms of Jordan algebras and we apply it to prove that, given a linear invertible transformation g such that g（Ω） = Ω and a real number p, ｜p｜ 〉 1, there exists a unique element x ∈ Ω satisfying g（x） = x^p.     

Duality and the cosmological constant

A dynamical theory is studied in which a scalar field ϕ in Einstein-Minkowski space is coupled to the four-velocityN _μ of a preferred inertial observer in that space. As a consistent requirement on this coupling we study a principle of duality invariance of the dynamical mass term of ϕ at some universal length in the small-distance regime. In the large-distance regime duality breaking can be introduced by giving a background value to ϕ and a background direction toN _μ. It is shown that, in an appropriate approximation, duality breaking can be related to the emergence of a characteristic phase in which the condensation of the ground state allows massive excitations with a characteristic scale of squared mass which agrees with the present observational bound for the cosmological constant.     

A new approach based on the surrogating method in the project time compression problems

This paper develops a mathematical model for project time compression problems in CPM/PERT type networks. It is noted this formulation of the problem will be an adequate approximation for solving the time compression problem with any continuous and non-increasing time-cost curve. The kind of this model is Mixed Integer Linear Program (MILP) with zero-one variables, and the Benders' decomposition procedure for analyzing this model has been developed. Then this paper proposes a new approach based on the surrogating method for solving these problems. In addition, the required computer programs have been prepared by the author to execute the algorithm. An illustrative example solved by the new algorithm, and two methods are compared by several numerical examples. Computational experience with these data shows the superiority of the new approach.     

Accumulation of uranium by filamentous green algae under natural environmental conditions

The capacity of algae to concentrate uranium under natural environmental conditions is measured by a-spectrometry. Spirogyra, a filamentous green fresh-water alga, has concentrated uranium from a surface concrete ponds with elevated uranium levels (140-1140 ppb). The concentration factors (CFs) ranged from 8.9-67 with an average value of 22.Cladophora spp, a filamentous green marine alga has concentrated uranium from the marine water with a concentration factor ranged from 220–280. The average concentration factor was 250. The factors affecting the sorption process are discussed in detail. This revised version was published online in July 2006 with corrections to the Cover Date.     

Dynamics of Random One-Dimensional ±J Systems

Finite chains of a two-state random Potts spin model with periodic boundary conditions are studied within Glauber dynamics. The spin exchange is assumed random with frustration between ferro and antiferromagnetic values (±J). Time-dependent fluctuations are induced by periodic temperature oscillations. Master type differential equations for spin correlation functions are solved within linear response theory. The spectrum of relaxation times are calculated at different temperatures. The ±J Potts glass chains undergo a zero temperature phase transition. The barriers against inversion of the spin chain take only two values; 0 and 2|J|. The temperature behaviour of specific heat is characterized by rounded peaks. The frequency dependence displays two plateaus for the real part of specific heat and two corresponding peaks for the imaginary part. The dynamic specific heat is not affected by the longest relaxing mode like susceptibility. The time separation of the modes is demonstrated by the Cole-Cole plots.     

Microwave Assisted Conversion of Oximes and Semicarbazones to Carbonyl Compounds Using Benzyltriphenylphosphonium Peroxymonosulfate

Summary.  Benzyltriphenylphosphonium peroxymonosulfate in the presence of catalytic amounts of bismuth chloride was found to be an efficient and mild reagent for the oxidative cleavage of oximes and semicarbazones to the corresponding carbonyl compounds under microwave irradiation. Corresponding author. E-mail: haji@cc.iut.ac.ir Received March 4, 2002; accepted (revised) April 8, 2002     

Conductance Study of the Binding of K+ by Dibenzo-pyridino-18-crown-6 and 1,10-N,N′-didecyl-diaza-18-crown-6 in Acetonitrile

The binding of K+ by dibenzo-pyridino-18-crown-6 (B2-py-18-C-6) and1,10-N,N-didecyl-diaza-18-crown-6 (22-DD) has been studiedconductometrically at 10, 15, 20 and 25 °C in acetonitrile. Thecomplexes formed were assumed to have 1 : 1 stoichiometry. The complexes ofK+ with 18-crown-6 (18-C-6) and dibenzo-18-crown-6 (B2-18-C-6) were alsostudied for comparison purposes. The stability constant, K, of a givencomplex and its molar conductance, c, were obtained by subjectingthe conductance data to a non-linear least-squares curve fitting procedure.The values of the enthalpy change, H, the entropy change, Sand the Gibbs free energy, G, associated with the formation of the 1: 1 complexes were derived and compared with relevant literature data. Thevalues of G at 25 °C indicate that the binding capacity of thefour macrocycles follows the order 18-C-6 > 22-DD > B2-18-C-6 >B2-py-18-C-6. The difference between the molar ionic conductance of the freeK+ cation and that of the bound cation, KL+, was estimated and the trend insuch differences correlates with the molecular size of the macrocycle, L.