Decoherence within a single atom

An “almost diagonal” reduced density matrix (in coordinate representation) is usually a result of environment induced decherence and is considered the sign of classical behavior. We show that the proton of a ground state hydrogen atom can indeed possess such a density matrix. This example demonstrates that the “almost diagonal” structure may be derived from an interaction with a low number of degrees of freedom which play the role of the environment. We also show that decoherence effects in our example can only be observed if the interaction with the measuring device is significantly faster than the interaction with the environment (the electron). In the opposite case, when the interaction with the environment is significant during the measurement process, coherence is maintained. Finally, we propose a neutron scattering experiment on cold He atoms to observe decoherence which shows up as an additional positive contribution to the differential scattering cross section. This contribution is inversely proportional to the bombarding energy.     

(19)F-(19)F and (19)F-(1)H spin-spin coupling constants in cyclic FH polymers (FH)(n), n=2-6

Spin-spin coupling constants (2h)J(F-F), (1)J(F-H), and (1h)J(H-F) have been obtained for cyclic complexes (FH)(n), with n=2-6, from ab initio equation-of-motion coupled cluster singles and doubles (EOM-CCSD) calculations. Although both the Fermi-contact (FC) term and (2h)J(F-F) increase and become positive as the cluster size increases, the FC term is not a good quantitative approximation to (2h)J(F-F). The paramagnetic spin-orbit (PSO) and spin-dipole (SD) terms which contribute to (2h)J(F-F) appear to be sensitive to the orientation of the hydrogen-bonded pair. However, the large increase in the FC term and (2h)J(F-F) as the size of the cluster increases is due primarily to the reorganization of sigma electron densities in both ground and excited states, and is another manifestation of cooperativity effects in hydrogen-bonded cyclic polymers. The FC term and (1)J(F-H) always increase upon complex formation, but (1)J(F-H) increases only slightly as the size of the cluster increases due to a concurrent decrease in the PSO term. The changes in (1)J(F-H) as a function of polymer size reflect the polarization of electron density away from H and toward F in the ground state, and the electron reorganization which occurs in the excited states which couple to the ground states through the FC and PSO operators. The FC term is a good approximation to (1h)J(H-F), and is always negative, indicating that the hydrogen bonds in the FH clusters are traditional hydrogen bonds.     

Water confined in two-dimensions: Fundamentals and applications

The behavior of water in close proximity to other materials under ambient conditions is of great significance due to its importance in a broad range of daily applications and scientific research. The structure and dynamics of water at an interface or in a nanopore are often significantly different from those of its bulk counterpart. Until recently, experimental access to these interfacial water structures was difficult to realize. The advent of two-dimensional materials, especially graphene, and the availability of various scanning probe microscopies were instrumental to visualize, characterize and provide fundamental knowledge of confined water. This review article summarizes the recent experimental and theoretical progress in a better understanding of water confined between layered Van der Waals materials. These results reveal that the structure and stability of the hydrogen bonded networks are determined by the elegant balance between water-surface and water-water interactions. The water-surface interactions often lead to structures that differ significantly from the conventional bilayer model of natural ice. Here, we review the current knowledge of water adsorption in different environments and intercalation within various confinements. In addition, we extend this review to cover the influence of interfacial water on the two-dimensional material cover and summarize the use of these systems in potential novel applications. Finally, we discuss emerged issues and identify some flaws in the present understanding.     

Thermal properties and the structure of amorphous Sb2Se3 thin film

The amorphous Sb₂Se₃ film with a thickness ~0.9 µm was prepared by thermal evaporation and its composition was confirmed using an energy-dispersive X-ray analysis. The amorphous state was checked by an X-ray diffraction analysis. The optical gap E _g ^opt was determined to be 1.32 eV. The glass transition temperature could not be found by either a differential scanning calorimetry or a thermomechanical analysis. The film was crystallized and characterized using the quasi-isothermal method. The temperature dependence of the isobaric heat capacity was raised monotonously and no drop over the course of the crystallization was observed. The temperature-modulated thermomechanical analysis determined a temperature T = 133 °C which can be assumed to be the temperature of the structural reorganization beginning. Raman spectra of amorphous Sb₂Se₃ revealed that the vibrations of both the amorphous and crystalline phase are close to one other. Raman scattering revealed that both the short and the medium-range order of amorphous and crystalline phases are similar.     

Optimal stationary linear control of the Wiener process

In the present paper, we consider the following stochastic control problem: to minimize the average expected total cost $$J(x,u) = \mathop {\lim \inf }\limits_{T \to \infty } (1/T)E_x^u \int_0^T {\left[ {\phi (\xi _t ) + |u_t (\xi )|} \right]} dt,$$ 〈subject to $$d\xi _t = u_1 (\xi )dt + dw_t , \xi _0 = x, |u| \leqslant 1,$$ (w _t) a Wiener process, with all measurable functions on the past of the state process {ξ _s ;s≤t} and bounded by unity, admissible as controls. It is proved that, under very mild conditions on the running cost function φ(·), the optimal law is of the form $$\begin{gathered} u_t^* (\xi ) = - sign\xi _t , |\xi _t | > b, \hfill \\ u_t^* (\xi ) = 0, |\xi _t | > b. \hfill \\ \end{gathered} $$ The cutoff pointb and the performance rate of the optimal lawu* are simultaneously determined in terms of the function φ(·) through a simple system of integrotranscendental equations.     

Transport properties and microstructure changes of alumina coatings characterized by emanation thermal analysis

Emanation thermal analysis was used to characterize the thermal behaviour of alumina coatings as deposited on EUROFER 97 steel surface by filtered vacuum arc technique. Temperature ranges of the healing of cracks and structure irregularities observed by SEM were determined from the ETA results. Transport properties of the alumina coatings were assessed from the ETA results by the evaluation of radon diffusion parameters in the temperature range from 50 to 300°C. Healing microstructure irregularities of the alumina coatings can be expected in the range 300–700°C as indicated by the decrease of the radon release rate. From the ETA results it followed that the onset of healing the cracks observed by the SEM on the surface of one alumina coating sample can be expected at 430°C. Dedicated to Dr. K. Habersberger, Past-Chairman of the thermal analysis working group of the Czech Chemcial Society, at the occasion of his 75^th birthday