Pd–H and Ni–H phase diagrams using cluster variation method and Monte Carlo simulation

This work focuses on interstitial solid solutions of hydrogen in the face-centred cubic (fcc) host lattice of palladium and nickel, using a first-principles based approach. Cluster Variation Method (CVM) and Monte Carlo simulation algorithms were especially designed, allowing a coupled use of both techniques, to study hydrogen–vacancy interactions inside an fcc metallic host lattice. First-principles calculations provided the H–Vac interaction energies by structure inversion method. The phase diagrams and thermodynamic properties were computed using only theoretical inputs. The mechanisms leading to the formation of the miscibility gaps observed for both Pd–H and Ni–H systems and the hydrogen ordering on palladium interstitial lattice were reproduced without any empirical term.     

Robustness of interferometric complementarity under decoherence

Interferometric complementarity is known to be one of the most nonclassical manifestations of the quantum formalism. It is commonly known as wave-particle duality and has been studied presently from the perspective of quantum information theory where wave and particle nature of a quantum system, called quanton, are characterised by coherence and path distinguishability respectively. We here consider the effect of noisy detectors on the complementarity relation. We report that by suitably choosing the initial quanton and the detector states along with the proper interactions between the quanton and the detectors, one can reduce the influence of noisy environment on complementarity, thereby pushing it towards saturation. To demonstrate this, three kinds of noise on detectors and their roles on the saturation of the complementarity relation are extensively studied. We also observe that for fixed values of parameters involved in the process, asymmetric quanton state posses low value of coherence while it can have a higher amount of distinguishability, and hence it has the potential to enhance the duality relation.     

Square‐Planar Ruthenium(II) Complexes: Control of Spin State by Pincer Ligand Functionalization

Functionalization of the PNP pincer ligand backbone allows for a comparison of the dialkyl amido, vinyl alkyl amido, and divinyl amido ruthenium(II) pincer complex series [RuCl{N(CH₂CH₂PtBu₂)₂}], [RuCl{N(CHCHPtBu₂)(CH₂CH₂PtBu₂)}], and [RuCl{N(CHCHPtBu₂)₂}], in which the ruthenium(II) ions are in the extremely rare square‐planar coordination geometry. Whereas the dialkylamido complex adopts an electronic singlet (S=0) ground state and energetically low‐lying triplet (S=1) state, the vinyl alkyl amido and the divinyl amido complexes exhibit unusual triplet (S=1) ground states as confirmed by experimental and computational examination. However, essentially non‐magnetic ground states arise for the two intermediate‐spin complexes owing to unusually large zero‐field splitting (D>+200 cm^?1). The change in ground state electronic configuration is attributed to tailored pincer ligand‐to‐metal π‐donation within the PNP ligand series.     

Pathwise superhedging for time-dependent barrier options on càdlàg paths—Finite or infinite tradeable European,One-Touch,lookback or forward starting options

We establish pathwise duality using simple predictable trading strategies for the robust hedging problem associated with a barrier option whose payoff depends on the terminal level and the infimum of a càdlàg strictly positive stock price process, given tradeable European options at all strikes at a single maturity. The result allows for a significant dimension reduction in the computation of the superhedging cost, via an alternate lower-dimensional formulation of the primal problem as a convex optimization problem, which is qualitatively similar to the duality which was formally sketched using linear programming arguments in Duembgen and Rogers [10] for the case where we only consider continuous sample paths. The proof exploits a simplification of a classical result by Rogers (1993) which characterizes the attainable joint laws for the supremum and the drawdown of a uniformly integrable martingale (not necessarily continuous), combined with classical convex duality results from Rockefellar (1974) using paired spaces with compatible locally convex topologies and the Hahn–Banach theorem. We later adapt this result to include additional tradeable One-Touch options using the Kertz and Rösler (1990) condition. We also compute the superhedging cost when in the more realistic situation where there is only finite tradeable European options; for this case we obtain the full duality in the sense of quantile hedging as in Soner (2015), where the superhedge works with probability $1?\epsilon$ where $\epsilon$ can be arbitrarily small), and we obtain an upper bound for the true pathwise superhedging cost. In Section 5, we extend our analysis to include time-dependent barrier options using martingale coupling arguments, where we now have tradeable European options at both maturities at all strikes and tradeable forward starting options at all strikes. This set up is designed to approximate the more realistic situation where we have a finite number of tradeable Europeans at both maturities plus a finite number of tradeable forward starting options.¹     

Necessary and Sufficient Conditions for Qualitative Properties of Infinite Dimensional Linear Programming Problems

Necessary and sufficient conditions for qualitative properties of infinite dimensional linear programing problems such as solvability, duality, and complementary slackness conditions are studied in this article. As illustrations for the results, we investigate the parametric version of Gale’s example.     

A new class of conformable spectral observers for signal reconstruction

In this work, the design of spectral observers for signal reconstruction based on Kalman filters is performed and evaluated. The conformable derivative and the beta‐derivative were used to design the Kalman filters. Both derivatives satisfy the same formulas of the classical derivation, eg, the chain rule. The derivative order, the Ricatti equation parameters, and the observers tuning parameters were optimized using an optimization algorithm based on the bat's echolocation behavior (Bat algorithm). The simulation results showed the advantages of using the proposed observers for the signal reconstruction.     

Molecular dynamics simulation of poly(3‐hexylthiophene) helical structure In Vacuo and in amorphous polymer surrounding

The stability of poly(3‐hexylthiophene) (P3HT) helical structure has been investigated in vacuo and in amorphous polymer surrounding via molecular dynamics‐based simulations at temperatures below and above the P3HT melting point. The results show that the helical chain remains stable at room temperature both in vacuo and in amorphous surrounding, and promptly loses its structure at elevated temperatures. However, the amorphous surrounding inhibits the destruction of the helix at higher temperatures. In addition, it is shown that the electrostatic interactions do not significantly affect the stability of the helical structure. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016 , 54, 2448–2456