Synthesis and structural study of ethylmethylsilanediol by quantum chemical calculations and IR and Raman spectroscopies

The intrinsic instability of small alkylsilanediols and their propensity toward self-condensation have been the main determiners of the scarce number of experimental works dealing with their synthesis and vibrational characterization. This is the case of the title compound, ethylmethylsilanediol (EMSD), which preparation and purification is, to the best of our knowledge, firstly reported in the present work. Hence, we also report the first records of the IR and Raman spectra of the molecule that have been thoroughly analyzed and completely assigned with the support of DFT calculations. Further, as a previous step of the vibrational assignment, we accomplished a thorough conformational analysis that allowed indentifying five conformations that represent minima on the potential energy surface (PES) of the molecule, depending on the different arrangement that both, the alkyl side chain and the –OH groups, can adopt. Finally, natural bond orbital (NBO) calculations were implemented to justify the stability order and the calculated geometries for the set of conformers in terms of the stabilization derived from the anomeric effect.     

A comparison of the stochastic theory of the crystal growth and the Stefan problem

The stochastic theory of the crystal growth is compared with the solution of the Stefan problem in the case of Sn solidification. It is shown that the stochastic theory gives the same results as the solution of the Stefan problem if kinetic processes at the solidification front are very rapid.     

Energy independent number of clusters and multiplicity distribution at Collider and beyond

Multiplicity distributions up to the Collider energies could be described by various two-parameter compounded distributions having in common Poisson distributed number of clusters. Among them the logarithmic distribution for hadronization via decaying clusters leads to energyindependent number of clusters above the ISR energies, replacing the previous KNO-scaling.Dedicated to the 30th anniversary of the Joint Institute for Nuclear Research.     

A global equilibrium as the foundation of quantum randomness

We analyze the origin of quantum randomness within the framework of a completely deterministic theory of particle motion—Bohmian mechanics. We show that a universe governed by this mechanics evolves in such a way as to give rise to the appearance of randomness, with empirical distributions in agreement with the predictions of the quantum formalism. Crucial ingredients in our analysis are the concept of the effective wave function of a subsystem and that of a random system. The latter is a notion of interest in its own right and is relevant to any discussion of the role of probability in a deterministic universe.Research supported in part by NSF Grant DMS-9105661.     

Combination of Raman, Infrared, and X-Ray Energy-Dispersion Spectroscopies and X-Ray Diffraction to Study a Fossilization Process

X-ray diffraction was combined with X-ray energy-dispersion, Fourier-transform infrared, and Raman spectroscopies to study the fossilization of a Cretaceous specimen of the plant Brachyphyllum castilhoi, a fossil from the Ipubi Formation, in the Araripe Sedimentary Basin, Northeastern Brazil. Among the possible fossilization processes, which could involve pyrite, silicon oxide, calcium oxide, or other minerals, we were able to single out pyritization as the central mechanism producing the fossil, more than 100 million years ago. In addition to expanding the knowledge of the Ipubi Formation, this study shows that, when combined with other experimental techniques, Raman spectroscopy is a valuable tool at the paleontologist’s disposal.     

Structural and magnetic properties of pulsed laser deposited SrRuO3/CoFe2O4/La2/3Sr1/3MnO3 magnetic oxide heterostructures on SrTiO3(001) and MgO(001)

We report on the growth of all-oxide SrRuO₃/CoFe₂O₄/La_2/3Sr_1/3MnO₃ and La_2/3Sr_1/3MnO₃/CoFe₂O₄/SrRuO₃ heterostuctures on SrTiO₃(001) and MgO(001) substrates by pulsed laser deposition. Structural analyses by X-ray diffraction and transmission electron microscopy clearly indicate the preservation of epitaxial relations when the La_2/3Sr_1/3MnO₃ layer is grown first, whereas trilayers with SrRuO₃ at the bottom are more disordered. Both the substrate material and the deposition sequence strongly influence the formation of various structural defects such as interfacial dislocations and sub-grain structures, and this is clearly reflected by a reduction of the saturation magnetization in the top electrode. When the substrate material and the deposition sequence are correctly chosen, however, the magnetic moments of the La_2/3Sr_1/3MnO₃ and SrRuO₃ layers reverse independently, and the La_2/3Sr_1/3MnO₃ layer retains bulk-like magnetic properties.     

Structure of neutron stars in R-squared gravity

The effects implied for the structure of compact objects by the modification of General Relativity (GR) produced by the generalization of the Lagrangian density to the form $f(R)=R+\alpha R^2$ , where $R$ is the Ricci curvature scalar, have been recently explored. It seems likely that this squared-gravity may allow heavier Neutron Stars (NSs) than GR. In addition, these objects can be useful to constrain free parameters of modified-gravity theories. The differences between alternative gravity theories are enhanced in the strong gravitational regime. In this regime, because of the complexity of the field equations, perturbative methods become a good choice to treat the problem. Following previous works in the field, we performed a numerical integration of the structure equations that describe NSs in $f(R)$ -gravity, recovering their mass-radius relations, but focusing on particular features that arise from this approach in the profiles of the NS interior. We show that these profiles run in correlation with the second-order derivative of the analytic approximation to the Equation of State (EoS), which leads to regions where the enclosed mass decreases with the radius in a counter-intuitive way. We reproduce all computations with a simple polytropic EoS to separate zeroth-order modified gravity effects.     

Heat Release by Controlled Continuous-Time Markov Jump Processes

We derive the equations governing the protocols minimizing the heat released by a continuous-time Markov jump process on a one-dimensional countable state space during a transition between assigned initial and final probability distributions in a finite time horizon. In particular, we identify the hypotheses on the transition rates under which the optimal control strategy and the probability distribution of the Markov jump problem obey a system of differential equations of Hamilton-Jacobi-Bellman-type. As the state-space mesh tends to zero, these equations converge to those satisfied by the diffusion process minimizing the heat released in the Langevin formulation of the same problem. We also show that in full analogy with the continuum case, heat minimization is equivalent to entropy production minimization. Thus, our results may be interpreted as a refined version of the second law of thermodynamics.