Computational analysis of the SARS-CoV-2 and other viruses based on the Kolmogorov’s complexity and Shannon’s information theories

Nonlinear Dynamics - This paper tackles the information of 133 RNA viruses available in public databases under the light of several mathematical and computational tools. First, the formal concepts...     

Relevance of gaseous flows in electrochemically assisted soil thermal remediation

Treatment of polluted soil is one of the priorities in the search of a more sustainable planet. Electrochemically assisted soil remediation has been considered a good option for removing organic contaminants contained in soil, including the removal of volatile organic compounds, associated with gaseous streams produced during the treatment. Also, recently, electrochemical gas treatment technologies have been appointed as promising for the treatment of volatile organic compounds. In this work, we review the current opinion about the most recent studies in both areas. The first section focuses on the production of gaseous compounds during soil remediation by conventional and electrochemical systems. The second section describes the recent progress in the integration of adsorption and absorption with electrochemical processes. Finally, we discuss the holistic application of assisted electrochemical technologies in soil remediation, considering also emerging processes recently published in the literature.     

Boosting Hydrogen Evolution at Visible Light Wavelengths by Using a Photocathode with Modal Strong Coupling between Plasmons and a Fabry-Pérot Nanocavity

Hot-hole injection from plasmonic metal nanoparticles to the valence band of p-type semiconductors and reduction by hot electrons should be improved for efficient and tuneable reduction to obtain beneficial chemical compounds. We employed the concept of modal strong coupling between plasmons and a Fabry-Pérot (FP) nanocavity to enhance the hot-hole injection efficiency. We fabricated a photocathode composed of gold nanoparticles (Au−NPs), p-type nickel oxide (NiO), and a platinum film (Pt film) (ANP). The ANP structure absorbs visible light over a broad wavelength range from 500 nm to 850 nm via hybrid modes based on the modal strong coupling between the plasmons of Au−NPs and the FP nanocavity of NiO on a Pt film. All wavelength regions of the hybrid modes of the modal strong coupling system promoted hot-hole injection from the Au−NPs to NiO and proton/water reduction by hot electrons. The incident photon-to-current efficiency based on H₂ evolution through water/proton reduction by hot electrons reached 0.2 % at 650 nm and 0.04 % at 800 nm.     

PICVib: An accurate,fast, and simple procedure to investigate selected vibrational modes at high theoretical levels

A new approach Procedure for Investigating Categories of Vibrations (PICVib) for estimating vibrational frequencies of selected modes using only the structure and energy calculations at a more demanding computational level is presented and explored. The PICVib has an excellent performance at only a small fraction of the computational demand required for a complete analytical calculation. The errors are smaller than ca. 0.5% when DFT functionals are combined with high level ab initio methods. The approach is general because it can use any quantum chemical program and electronic structure method. It is very robust because it was validated for a wide range of frequency values (ca. 20–4800 cm^–1) and systems: XH₃ (D_3h) with X = B, Al, Ga, N, P, As, O, S, and Se, YH₄ (D_4h) with Y = C, Si, and Ge, conformers of RDX, S_N2 and E2 reactions, [W(dppe)₂(NNC₅H₁₀)] complex, carbon nanotubes, and hydrogen‐bonded complexes including guanine‐cytosine pair. © 2012 Wiley Periodicals, Inc.     

Physical Adsorption of H2S Related to the Conservation of Works of Art: The Role of the Pore Structure at Low Relative Pressure

The adsorption isotherms of H₂S in selected adsorbents were determined at 298 K, at relative pressures up to about 0.005, aiming the use of these materials in the removal of that pollutant from the museums atmosphere. The Dubinin-Astakhov equation adjusts very well the experimental results, although one cannot interpret the pre-exponential factor w₀ as the limiting adsorbed amount. The parameter E, related with the adsorption energy, and the parameter n, that can be associated with the surface heterogeneity of the adsorbents, are correlated and the first is also correlated with the adsorbed amounts. It was not found any expectable relationship between the adsorbed amounts and textural parameters of the adsorbents such as the specific surface area or the microporous volume. This points out that the adsorption of H₂S is highly specific. In general, 13X and Y sodium zeolites seem to be the most effective adsorbents, but at lowest tested pressures, near the concentrations found at museums, a pillared clay prepared from a Wyoming montmorillonite seems to be more efficient.     

Entropic rigidity of randomly diluted two- and three-dimensional networks

In recent work, we presented evidence that site-diluted triangular central-force networks, at finite temperatures, have a nonzero shear modulus for all concentrations of particles above the geometric percolation concentration p(c). This is in contrast to the zero-temperature case where the (energetic) shear modulus vanishes at a concentration of particles p(r)>p(c). In the present paper we report on analogous simulations of bond-diluted triangular lattices, site-diluted square lattices, and site-diluted simple-cubic lattices. We again find that these systems are rigid for all p>p(c) and that near p(c) the shear modulus mu approximately (p-p(c))(f), where the exponent f approximately 1.3 for two-dimensional lattices and f approximately 2 for the simple-cubic case. These results support the conjecture of de Gennes that the diluted central-force network is in the same universality class as the random resistor network. We present approximate renormalization group calculations that also lead to this conclusion.     

A teacher education experiment to challenge conceptions and practices

This study describes a teacher education experience with grade 5–6 teachers, based on a calculator module within a national program for mathematics in-service teacher education. The aim was to challenge the teachers’ conceptions about the role of the calculator in mathematics teaching and to promote their reflection about professional practices. The research methodology was qualitative and interpretive, with data collection through interviews and observation of teacher education and classroom supervision sessions, as well as analysis of teachers’ portfolios. The results indicate that some teachers are clearly against the use of the calculator in the mathematics classroom, while others allow students to use it in a passive way and some others are very affirmative about its use. The teachers who argue against the use of the calculator seem to predominate, suggesting a great distance between the curriculum orientations and classroom practice. The methodology of the course, combining collective sessions and individual classroom supervision, proved to be fruitful, providing new information, practice and discussion that allowed teachers to analyze different kinds of tasks in which the calculator might be useful, experiment using them in the classroom and reflect about the students’ work. The no imposing and questioning approach used in collective discussions encouraged teachers to assume their own positions; sharing and discussing in the collective reflections during the course stimulated a deeper reflection of their practice. Therefore, in this course, in-service teacher education focused on practice contributed to teachers to reflect on their conceptions and practices.     

Kidney exchange simulation and optimization

One of the challenges in a kidney exchange program (KEP) is to choose policies that ensure an effective and fair management of all participating patients. In order to understand the implications of different policies of patient allocation and pool management, decision makers should be supported by a simulation tool capable of tackling realistic exchange pools and modeling their dynamic behavior. In this paper, we propose a KEP simulator that takes into consideration the wide typology of actors found in practice (incompatible pairs, altruistic donors, and compatible pairs) and handles different matching policies. Additionally, it includes the possibility of evaluating the impact of positive crossmatch of a selected transplant, and of dropouts, in a dynamic environment. Results are compared to those obtained with a complete information model, with knowledge of future events, which provides an upper bound to the objective values. Final results show that shorter time intervals between matches lead to higher number of effective transplants and to shorter waiting times for patients. Furthermore, the inclusion of compatible pairs is essential to match pairs of specific patient–donor blood type. In particular, O-blood type patients benefit greatly from this inclusion.     

Existence and structure results on almost periodic solutions of difference equations

We study the almost periodic solutions of Euler equations and of some more general Difference Equations. We consider two different notions of almost periodic sequences, and we establish some relations between them. We build suitable sequences spaces and we prove some properties of these spaces. We also prove properties of Nemytskii operators on these spaces. We build a variational approach to establish existence of almost periodic solutions as critical points, We obtain existence theorems fornonautonomous linear equations and for an Euler equation with a concave and coercive Lagrangian. We also use a Fixed Point approach to obtain existence results for quasi-linear Difference Equations.     

A Criterion for Projective Modules

In case G is a finite group, there is a well-known criterion for projective modules: A ? G-module M is projective if and only if it is ? -free and has finite projective dimension. We first investigate whether only finite groups satisfy the above criterion. In the class of groups L H 𝔉, we conclude that this is true. Secondly, we consider the problem when a stably flat Γ-module is projective, where Γ is an arbitrary group. We show that if Γ is an L H 𝔉-group, then every stably flat cofibrant ? Γ-module is projective.