A new characterization and estimation framework for the Gamma-Lindley quantum distribution and applications in q-Schrödinger equation

Molecular dynamics simulation is used to model the structure and thermodynamic properties of a novel rubbery polymer with promising membrane properties for hydrocarbon separation. A realistic united atom force field is developed based on extensive density functional theory quantum mechanics calculations for a model dimer and volumetric data at various temperatures and pressures. Both a constant bond length and a flexible bond length model are examined. Well-equilibrated structures of the polymer melt at various conditions are used to evaluate numerous thermodynamic properties, such as the isothermal compressibility, thermal expansion coefficient, and cohesive energy density, and structural properties, including intra- and intermolecular distribution functions and the static structure factor. The microscopic structure of the free volume of the polymer matrix and its evolution with time affects the diffusion of penetrant molecules considerably; they are calculated accurately using the Greenfield and Theodorou geometric analysis. The solubilities of various n-alkanes from methane to n-hexane at 300 and 400 K are calculated using the Widom test particle insertion technique. In all cases, simulation results are in good agreement with literature experimental data for the volumetric properties of the polymer melt and the solubility coefficients of n-alkanes in the polymer. In a forthcoming publication, the transport properties of these systems and the underlying molecular mechanisms will be examined.

The study deals with experimental testing and estimating the modified Dahl model parameters of magnetorheological elastomers (MREs) differing in volumetric concentrations of carbonyl iron particles (CIP). The authors present briefly an overview of scientific reports relating to MREs research. Next, they describe the structure and magnetic properties of two fabricated MREs, which were investigated using a scanning electron microscope, a magnetometer and a gaussmeter. Then, they reveal the structure of a specially engineered test rig for materials sample examination and present a scenario of experiments. Next, the test results of the material’s mechanical properties conducted in the absence and presence of a magnetic field were discussed. Then, they describe a modified Dahl model of the material followed by parameters estimation and validation procedure. Finally, the authors summarise the test results and outline further research steps.

In this paper, we introduce a new continuous probability distribution which is based on the product of linear and exponential functions having a single parameter and hence, we named it ‘One-parameter Linear-exponential distribution’. Different structural properties such as probability density function, probability distribution function and moment generating function of this distribution have been derived. Moments about origin and hence, the first four central moments of the proposed distribution have been obtained. The hazard rate function and the mean residual life function of the proposed distribution have been discussed, and show its flexibility over Lindley distribution. Estimation of parameters has been discussed by the method of moments as well as the method of maximum likelihood. Goodness of fit has been applied to different data-sets which were used by others. It has been observed that the proposed distribution gives better fit to the most of data-sets of same nature, having variance greater than the mean, than Lindley distribution.

The quantum mechanical calculations and molecular dynamic simulations were used to investigatethe structural and electronic properties of DNA-Intercalated aromatic chromophore complexes. In the first step, electronic spectra of chromophores, acridine, aminoacridine derivatives, pyronine 6G and rhodamine 6G, were studied in gas phase and in aqueous solution using semiempirical, NDDO-G and AM1 and quantum mechanical methods, TDDFT. The calculated absorption energies of the acridine and aminoacridine derivatives agree well with the experiment and the high level of theory, while overestimates that of the rhodamine 6G the experimental value. Changes of the absorption spectra were observed when solvent effects were included. Then, molecular dynamics simulations on the dimers of the positively charged pyronine 6G and rhodamine 6G in aqueous solutions were carried out using newly generated force field parameters. It was found that monomers of pyronine 6G and rhodamine 6G easily undergo relative rotations. Moreover, stability of the dimer was observed to be obviously dominated by the electrostatic interaction between the solute and its aqueous environment. Finally, MD simulations were performed to study conformational features and dynamics of three complexes of rhodamine-6G derivative with DNA. Highly flexible of the chromophore orientations relative to guanine base of DNA was observed. Additionally, the stacking interaction with chromophore effects only slightly on the second and the third base pairs.

3 - Quantum-chemical modelling of clay mineral surfaces and clay mineral–surface–adsorbate interactions

Efficient seismic fragility analysis method utilizing ground motion clustering and probabilistic machine learning

The hydrologic component of the CREAMS model is described and discussed in terms of calculating a surface water balance for shallow land burial systems used for waste disposal. Parameter estimates and estimation procedures are presented in detail in the form of a user's guide. Use of the model is illustrated with three examples based on analysis of data from Los Alamos, New Mexico and Rock Valley, Nevada. Use of the model in design of trench caps for shallow land burial systems is illustrated with the example applications at Los Alamos.

Fast and robust parameter estimation for statistical partial volume models in brain MRI.

Specifying a proper statistical model to represent asymmetric lifetime data with high kurtosis is an open problem. In this paper, the three-parameter, modified, slashed, generalized Rayleigh family of distributions is proposed. Its structural properties are studied: stochastic representation, probability density function, hazard rate function, moments and estimation of parameters via maximum likelihood methods. As merits of our proposal, we highlight as particular cases a plethora of lifetime models, such as Rayleigh, Maxwell, half-normal and chi-square, among others, which are able to accommodate heavy tails. A simulation study and applications to real data sets are included to illustrate the use of our results.

Many complex systems in physics, biology and engineering are modeled as dynamical networks and described using multivariate time series analysis. Recent developments have shown that the emergent dynamics of a network system are significantly affected by interactions involving multiple network nodes which cannot be described using pairwise links. While these higher-order interactions can be probed using information-theoretic measures, a rigorous framework to describe them in the frequency domain is still lacking. This work presents an approach for the spectral decomposition of multivariate information measures, capable of identifying higher-order synergistic and redundant interactions between oscillatory processes. We show theoretically that synergy and redundancy can coexist at different frequencies among the output signals of a network system and can be detected only using the proposed spectral method. To demonstrate the broad applicability of the framework, we provide parametric and non-parametric data-efficient estimators for the spectral information measures, and employ them to describe multivariate interactions in three complex systems producing rich oscillatory dynamics, namely the human brain, a ring of electronic oscillators, and the global climate system. In these systems, we show that the use of our framework for the spectral decomposition of information measures reveals multivariate and higher-order interactions not detectable in the time domain. Our results are exemplary of how the frequency-specific analysis of multivariate dynamics can aid the implementation of assessment and control strategies in realworld network systems.

In this thesis, a series of novel organic conducting polymers have been synthesized using alternative methods based on electrochemical techniques, which have allowed to broaden the knowledge in the field of the characterization by means of topological, spectroscopic, electrochemical and structural techniques. Among the variety of synthesis techniques of conducting polymers, layer-by-layer (LbL) has been one of the most important to build multilayered systems. Thus, in this thesis the LbL has shown to be an excellent procedure to explore new applications in the field of energy storage using conducting polymers. On the other hand, recently, the influence of new sustituents on functionalized conducting polymers has been proved to modify the structural, optical and physical properties of conducting polymers. Within this context, synthesis of novel functionalized conducting polymers bearing strong electron-withdrawing sustituents such as cyano group or halide atoms have been widely studied and characterized throughout this thesis. The presence of these substituents have emerged as promising candidates in the field of chemical sensors and electrochromic devices. Although the functionality of polymers or the development of new techniques are excellent procedures to synthesize and to develop new properties on the field of conducting polymers, it is worth mentioning that the substrate plays a crucial role on the electrochemical field. Accordingly, the substrates can also modify and change the properties of conducting polymers during the electropolymerization process. In this way, different substrates were employed in this work with the aim of achieving new applications in the field of corrosion inhibitors and as supercapacitors. Supercapacitors as energy storage device has been an outstanding application during this thesis. Thus, the field of nanotechnology has taken an important part in this thesis through development and design of promising hybrid nanocomposites based on conducting polymers and clay with technological applications and interesting optoelectronic properties. The contribution of theoretical techniques based on quantum mechanical calculations have allowed to predict some electronic and structural properties of conjugated polymers, which could be corroborated experimentally. The quantum mechanics is a useful tool to check experimental results and to understand mechanisms not fully understood at experimental level. Therefore, theoretical calculations have provided promising information to obtain new insights in the field of conducting polymers. La presente tesis se encuentra focalizada en el estudio de nuevos polímeros conductores orgánicos obtenidos a partir de métodos alternativos basados en principios electroquímicos. Entre los principales métodos de polimerización la técnica conocida como capa-a-capa ha emergido con gran fuerza en los últimos años dada sus numerosas ventajas y propiedades. En este contexto, la síntesis de polímeros conductores mediante este procedimiento permitió comprender y analizar el efecto sinérgico entre capas, consiguientemente la caracterización de estos nuevos materiales a partir de técnicas estructurales, espectroscópicas, morfológicas, electroquímicas y ópticas permitió indagar y desarrollar aplicaciones en diferentes campos tecnológicos tales como la electrónica o la corrosión. Otro de los factores que influyen en las propiedades de los polímeros conductores es el proceso de funcionalización. En esta tesis, la incorporación de grupos funcionales con elevado carácter aceptor de electrones centró una parte importante del trabajo, de este modo, los polímeros conductores funcionalizados con átomos halogenados o mediante el grupo ciano evidenciaron una gran influencia en las propiedades físicas, estructurales, ópticas y morfológicas de las estructuras químicas en tiofeno y pirrol. La modificación de determinadas propiedades en estos polímeros permitió desarrollar componentes basados en sensores químicos o dispositivos electrocrómicos. Acorde a esta temática, la modificación de la superficie juega también un papel importante y crucial en las propiedades de los polímeros conductores durante el proceso de síntesis electroquímica. Análogamente al caso de la funcionalización el estudio de la modificación de la superficie denotó una gran expectativa en el desarrollo de nuevos supercondensadores orgánicos, así como una gran alternativa para aplicación como inhibidores de corrosión. Finalmente, en el ámbito experimental de esta tesis, se han orientado estudios en el campo de la nanotecnología en la síntesis y caracterización de nuevos materiales híbridos nanocompuestos con interesantes propiedades optoelectrónicas y electroquímicas. A nivel teórico, la contribución de cálculos teóricos basados en mecánica quántica permitieron predecir determinadas propiedades electrónicas y estructurales de polímeros conductores, cuyos valores fueron corroborados experimentalmente. Así, la química teórica proporcionó un amplio conocimiento en la exploración y comprensión de los mecanismos estructurales de los polímeros conductores.

A brief review of approaches to the design of subsurface water quality monitoring networks is presented. A theoretical discussion about methods to estimate parameters related to information based design approaches is presented. A hypothetical problem is then constructed to analyze the effect that different estimation procedures have on extending the design of a monitoring network. Results of this analysis indicate that although different parametric estimation procedures can produce significantly different parameter estimates, the resulting monitoring network design will be relatively unaffected.

This study examined the effects of old and new inactivation (sterilization) techniques on the radiologic and mechanical properties of ossicle homografts. Ninety normal incuses and malleuses received either treatment with 1) 5% formaldehyde/cialit, 2) 1N NaOH, 3) 0.9% LpH, or 4) autoclaving at 134'C, or no treatment. All ossicles were assessed radiologically by high-resolution computed tomography. After imaging, all ossicles underwent mechanical testing by destructive axial compression in a mechanical testing machine measuring force and displacement. Ossicles treated with cialit, NaOH, or autoclaving showed a significant decrease of ultimate force and stiffness compared with controls. LpH treatment caused no such changes in these structural properties. Material properties of yield strength, ultimate strength, and elastic modulus were also altered by cialit, NaOH, and autoclaving, but were much more difficult to assess because of uncertainty in parameter estimates. There was a significant increase in radiologic density in autoclaved ossicles, a reduction in cialit- and LpH-treated ossicles, and no change in NaOH-treated ossicles. All tested inactivation procedures changed the biomechanical and/or radiologic properties of ossicle homografts. However, the new procedures used to inactivate infectious agents produced changes similar to the older treatments with formaldehyde/cialit. Human allografts are able to withstand harsh but safe sterilization procedures. The NaOH treatment seems to be the most suitable method for the future. The biologic (osteogenic) potentials of ossicle homografts treated with these new preservation/inactivation methods are still unknown. Further investigations are necessary to re-evaluate the clinical use of ossicle homografts in middle ear reconstructive surgery.

Abstract. The objective of this study was to investigate the application of multi-temporal optical and polarimetric synthetic aperture radar (PolSAR) Earth observations for crop characterization. Crop dry biomass, Leaf Area Index (LAI), and Plant Water Content (PWC) were estimated and assessed using Machin learning approaches. An accurate estimation of crop parameters provides essential information to increased food production and plays a crucial role in the management of agricultural lands. Multispectral and PolSAR data provide valuable observations of spectral and structural properties which are essential for crops parameter modelling. The Earth observations used in this paper were collected by RapidEye satellites and Unmanned Aerial Vehicle Synthetic Aperture Radar (UAVSAR) system in the summer of 2012, over an agriculture area in Winnipeg, Manitoba, Canada. The RapidEye vegetation indices (VIs) and UAVSAR polarimetric parameters were used as inputs in artificial neural network (ANN) and support vector regression (SVR) models for canola biophysical parameters estimation. The best models were provided by SVR for canola. Also combining optical VIs and polarimetric features appeared as a powerful tool for crop parameters estimation in agricultural lands.

In this paper, metal-doped magnesium ferrites (MgFe2O4) were synthesized from laterite leaching solutions using a coprecipitation-calcination method. The as-synthesized samples were characterized by x-ray diffraction (XRD), Fourier transform infrared spectrometer (FTIR), and physical property measurement system (PPMS) to determine the structure and magnetic properties. The effects of preparation conditions including precipitant reagents and metal ion concentrations in the laterite leaching solutions on the as-prepared spinel ferrites were investigated systematically. It is indicated that Ni–Co–Mn-doped MgFe2O4 and Mn–Al–Cr-doped MgFe2O4 could be synthesized from laterite leaching solutions by using sodium hydroxide (NaOH) and ammonia solution (NH3⋅H2O) as precipitant reagent, respectively. By adjusting the metal ion concentrations in the laterite leaching solutions, Ni–Co–Mn-doped MgFe2O4 with different substitution contents were obtained. With the Ni and Mn substitution content increasing, the lattice constant and average grain size decreased, while x-ray density increased correspondingly. Magnetic property tests indicated that all the as-prepared samples exhibited typical ferrimagnetic behavior at room temperature, and the saturation magnetization (Ms) depended on the Ni, Co, and Mn substitution content. Specifically, the Ms and Hc values of the as-prepared metal-doped MgFe2O4 sample with optimum substitution content of 0.185 could reach 33.22 emu g−1 and 53 Oe, respectively.