Search results for: Generalized Weak Interactions
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 3741

Search results for: Generalized Weak Interactions

3741 Specification and Unification of All Fundamental Forces Exist in Universe in the Theoretical Perspective – The Universal Mechanics

Authors: Surendra Mund

Abstract:

At the beginning, the physical entity force was defined mathematically by Sir Isaac Newton in his Principia Mathematica as F ⃗=(dp ⃗)/dt in form of his second law of motion. Newton also defines his Universal law of Gravitational force exist in same outstanding book, but at the end of 20th century and beginning of 21st century, we have tried a lot to specify and unify four or five Fundamental forces or Interaction exist in universe, but we failed every time. Usually, Gravity creates problems in this unification every single time, but in my previous papers and presentations, I defined and derived Field and force equations for Gravitational like Interactions for each and every kind of central systems. This force is named as Variational Force by me, and this force is generated by variation in the scalar field density around the body. In this particular paper, at first, I am specifying which type of Interactions are Fundamental in Universal sense (or in all type of central systems or bodies predicted by my N-time Inflationary Model of Universe) and then unify them in Universal framework (defined and derived by me as Universal Mechanics in a separate paper) as well. This will also be valid in Universal dynamical sense which includes inflations and deflations of universe, central system relativity, Universal relativity, ϕ-ψ transformation and transformation of spin, physical perception principle, Generalized Fundamental Dynamical Law and many other important Generalized Principles of Generalized Quantum Mechanics (GQM) and Central System Theory (CST). So, In this article, at first, I am Generalizing some Fundamental Principles, and then Unifying Variational Forces (General form of Gravitation like Interactions) and Flow Generated Force (General form of EM like Interactions), and then Unify all Fundamental Forces by specifying Weak and Strong Interactions in form of more basic terms - Variational, Flow Generated and Transformational Interactions.

Keywords: Central System Force, Disturbance Force, Flow Generated Forces, Generalized Nuclear Force, Generalized Weak Interactions, Generalized EM-Like Interactions, Imbalance Force, Spin Generated Forces, Transformation Generated Force, Unified Force, Universal Mechanics, Uniform And Non-Uniform Variational Interactions, Variational Interactions

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3740 Generalized Dirac oscillators Associated to Non-Hermitian Quantum Mechanical Systems

Authors: Debjit Dutta, P. Roy, O. Panella

Abstract:

In recent years, non Hermitian interaction in non relativistic as well as relativistic quantum mechanics have been examined from various aspect. We can observe interesting fact that for such systems a class of potentials, namely the PT symmetric and η-pseudo Hermitian admit real eigenvalues despite being non Hermitian and analogues of those system have been experimentally verified. Point to be noted that relativistic non Hermitian (PT symmetric) interactions can be realized in optical structures and also there exists photonic realization of the (1 + 1) dimensional Dirac oscillator. We have thoroughly studied generalized Dirac oscillators with non Hermitian interactions in (1 + 1) dimensions. To be more specific, we have examined η pseudo Hermitian interactions within the framework of generalized Dirac oscillator in (1 + 1) dimensions. In particular, we have obtained a class of interactions which are η-pseudo Hermitian and the metric operator η could have been also found explicitly. It is possible to have exact solutions of the generalized Dirac oscillator for some choices of the interactions. Subsequently we have employed the mapping between the generalized Dirac oscillator and the Jaynes Cummings (JC) model by spin flip to obtain a class of exactly solvable non Hermitian JC as well as anti Jaynes Cummings (AJC) type models.

Keywords: Dirac oscillator, non-Hermitian quantum system, Hermitian, relativistic

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3739 On Unification of the Electromagnetic, Strong and Weak Interactions

Authors: Hassan Youssef Mohamed

Abstract:

In this paper, we show new wave equations, and by using the equations, we concluded that the strong force and the weak force are not fundamental, but they are quantum effects for electromagnetism. This result is different from the current scientific understanding about strong and weak interactions at all. So, we introduce three evidences for our theory. First, we prove the asymptotic freedom phenomenon in the strong force by using our model. Second, we derive the nuclear shell model as an approximation of our model. Third, we prove that the leptons do not participate in the strong interactions, and we prove the short ranges of weak and strong interactions. So, our model is consistent with the current understanding of physics. Finally, we introduce the electron-positron model as the basic ingredients for protons, neutrons, and all matters, so we can study all particles interactions and nuclear interaction as many-body problems of electrons and positrons. Also, we prove the violation of parity conservation in weak interaction as evidence of our theory in the weak interaction. Also, we calculate the average of the binding energy per nucleon.

Keywords: new wave equations, the strong force, the grand unification theory, hydrogen atom, weak force, the nuclear shell model, the asymptotic freedom, electron-positron model, the violation of parity conservation, the binding energy

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3738 First-Principles Study of Inter-Cage Interactions in Inorganic Molecular Crystals

Authors: Abdul Majid, Alia Jabeen, Nimra Zulifqar

Abstract:

The inorganic molecular crystal (IMCs) due to their unusual structure has grabbed a lot of attention due to anisotropy in crystal structure. The IMCs consist of the molecular structures joined together via weak forces. Therefore, a difference between the bonding between the inter-cage and intra-cage interactions exists. To look closely at the bonding and interactions, we investigated interactions between two cages of Sb2O3 structure. The interactions were characterized via Extended Transition State-Natural Orbital for Chemical Valence-method (ETS-NOCV), Natural Bond Orbitals (NBO) and Quantum Theory of Atoms in Molecules (QTAIM). The results revealed strong intra-cage covalent bonding while weak van der Waals (vdWs) interactions along inter-cages exits. This structure cannot be termed as layered material although they have anisotropy in bonding and presence of weak vdWs interactions but its bulk is termed as inorganic layered clusters. This is due to the fact that the free standing sheet/films with these materials are not possible. This type of structures may be the most feasible to be used for the system to deal with high pressures and stress bearing materials.

Keywords: inorganic molecular crystals, density functional theory, cages, interactions

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3737 On the Fractional Integration of Generalized Mittag-Leffler Type Functions

Authors: Christian Lavault

Abstract:

In this paper, the generalized fractional integral operators of two generalized Mittag-Leffler type functions are investigated. The special cases of interest involve the generalized M-series and K-function, both introduced by Sharma. The two pairs of theorems established herein generalize recent results about left- and right-sided generalized fractional integration operators applied here to the M-series and the K-function. The note also results in important applications in physics and mathematical engineering.

Keywords: Fox–Wright Psi function, generalized hypergeometric function, generalized Riemann– Liouville and Erdélyi–Kober fractional integral operators, Saigo's generalized fractional calculus, Sharma's M-series and K-function

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3736 Turbulence Modeling and Wave-Current Interactions

Authors: A. C. Bennis, F. Dumas, F. Ardhuin, B. Blanke

Abstract:

The mechanics of rip currents are complex, involving interactions between waves, currents, water levels and the bathymetry, that present particular challenges for numerical models. Here, the effects of a grid-spacing dependent horizontal mixing on the wave-current interactions are studied. Near the shore, wave rays diverge from channels towards bar crests because of refraction by topography and currents, in a way that depends on the rip current intensity which is itself modulated by the horizontal mixing. At low resolution with the grid-spacing dependent horizontal mixing, the wave motion is the same for both coupling modes because the wave deviation by the currents is weak. In high-resolution case, however, classical results are found with the stabilizing effect of the flow by feedback of waves on currents. Lastly, wave-current interactions and the horizontal mixing strongly affect the intensity of the three-dimensional rip velocity.

Keywords: numerical modeling, wave-current interactions, turbulence modeling, rip currents

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3735 Duality in Multiobjective Nonlinear Programming under Generalized Second Order (F, b, φ, ρ, θ)− Univex Functions

Authors: Meraj Ali Khan, Falleh R. Al-Solamy

Abstract:

In the present paper, second order duality for multiobjective nonlinear programming are investigated under the second order generalized (F, b, φ, ρ, θ)− univex functions. The weak, strong and converse duality theorems are proved. Further, we also illustrated an example of (F, b, φ, ρ, θ)− univex functions. Results obtained in this paper extend some previously known results of multiobjective nonlinear programming in the literature.

Keywords: duality, multiobjective programming, univex functions, univex

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3734 A Simple Recursive Framework to Generate Gray Codes for Weak Orders in Constant Amortized Time

Authors: Marsden Jacques, Dennis Wong

Abstract:

A weak order is a way to rank n objects where ties are allowed. In this talk, we present a recursive framework to generate Gray codes for weak orders. We then describe a simple algorithm based on the framework that generates 2-Gray codes for weak orders in constant amortized time per string. This framework can easily be modified to generate other Gray codes for weak orders. We provide an example on using the framework to generate the first Shift Gray code for weak orders, also in constant amortized time, where consecutive strings differ by a shift or a symbol change.

Keywords: weak order, Cayley permutation, Gray code, shift Gray code

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3733 Generalized Hyperbolic Functions: Exponential-Type Quantum Interactions

Authors: Jose Juan Peña, J. Morales, J. García-Ravelo

Abstract:

In the search of potential models applied in the theoretical treatment of diatomic molecules, some of them have been constructed by using standard hyperbolic functions as well as from the so-called q-deformed hyperbolic functions (sc q-dhf) for displacing and modifying the shape of the potential under study. In order to transcend the scope of hyperbolic functions, in this work, a kind of generalized q-deformed hyperbolic functions (g q-dhf) is presented. By a suitable transformation, through the q deformation parameter, it is shown that these g q-dhf can be expressed in terms of their corresponding standard ones besides they can be reduced to the sc q-dhf. As a useful application of the proposed approach, and considering a class of exactly solvable multi-parameter exponential-type potentials, some new q-deformed quantum interactions models that can be used as interesting alternative in quantum physics and quantum states are presented. Furthermore, due that quantum potential models are conditioned on the q-dependence of the parameters that characterize to the exponential-type potentials, it is shown that many specific cases of q-deformed potentials are obtained as particular cases from the proposal.

Keywords: diatomic molecules, exponential-type potentials, hyperbolic functions, q-deformed potentials

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3732 The Impact of Socialization Preferences on Perceptions of Generalized Social Trust in China

Authors: Menghzheng Yao

Abstract:

Generalized social trust among Chinese has been declining in the past few decades, making the search for its causes necessary. Drawing on the symbolic interaction theory and the 2012 Chinese General Social Survey data, this research investigated the impact of people’s socialization preferences and frequencies on their perceptions of generalized social trust in China. This research also took a preliminary step towards understanding the spatial differences of the generalized social trust using the ArcGIS software. The results show that respondents who interacted with their neighbors more frequently were more likely to have higher levels of perceptions of generalized social trust. Several demographics were also significantly related to perception of generalized social trust. Elderly and better educated Chinese and people with higher self-perceived social status were associated with greater levels of generalized social trust perception, while urban dwellers and religious respondents expressed lower levels of such perception. Implications for future research and policy are discussed.

Keywords: China, generalized social trust, symbolic interaction, ArcGIS

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3731 Nano Generalized Topology

Authors: M. Y. Bakeir

Abstract:

Rough set theory is a recent approach for reasoning about data. It has achieved a large amount of applications in various real-life fields. The main idea of rough sets corresponds to the lower and upper set approximations. These two approximations are exactly the interior and the closure of the set with respect to a certain topology on a collection U of imprecise data acquired from any real-life field. The base of the topology is formed by equivalence classes of an equivalence relation E defined on U using the available information about data. The theory of generalized topology was studied by Cs´asz´ar. It is well known that generalized topology in the sense of Cs´asz´ar is a generalization of the topology on a set. On the other hand, many important collections of sets related with the topology on a set form a generalized topology. The notion of Nano topology was introduced by Lellis Thivagar, which was defined in terms of approximations and boundary region of a subset of an universe using an equivalence relation on it. The purpose of this paper is to introduce a new generalized topology in terms of rough set called nano generalized topology

Keywords: rough sets, topological space, generalized topology, nano topology

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3730 Derivatives Formulas Involving I-Functions of Two Variables and Generalized M-Series

Authors: Gebreegziabher Hailu Gebrecherkos

Abstract:

This study explores the derivatives of functions defined by I-functions of two variables and their connections to generalized M-series. We begin by defining I-functions, which are generalized functions that encompass various special functions, and analyze their properties. By employing advanced calculus techniques, we derive new formulas for the first and higher-order derivatives of I-functions with respect to their variables; we establish some derivative formulae of the I-function of two variables involving generalized M-series. The special cases of our derivatives yield interesting results.

Keywords: I-function, Mellin-Barners control integral, generalized M-series, higher order derivative

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3729 Generalized Central Paths for Convex Programming

Authors: Li-Zhi Liao

Abstract:

The central path has played the key role in the interior point method. However, the convergence of the central path may not be true even in some convex programming problems with linear constraints. In this paper, the generalized central paths are introduced for convex programming. One advantage of the generalized central paths is that the paths will always converge to some optimal solutions of the convex programming problem for any initial interior point. Some additional theoretical properties for the generalized central paths will be also reported.

Keywords: central path, convex programming, generalized central path, interior point method

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3728 Rings Characterized by Classes of Rad-plus-Supplemented Modules

Authors: Manoj Kumar Patel

Abstract:

In this paper, we introduce and give various properties of weak* Rad-plus-supplemented and cofinitely weak* Rad-plus-supplemented modules over some special kinds of rings, in particular, artinian serial ring and semiperfect ring. Also prove that ring R is artinian serial if and only if every right and left R-module is weak* Rad-plus-supplemented. We provide the counter example which proves that weak* Rad-plus-supplemented module is the generalization of plus-supplemented and Rad-plus-supplemented modules. Furthermore, as an application of above finding results of this research article, our main focus is to characterized the semisimple ring, artinian principal ideal ring, semilocal ring, semiperfect ring, perfect ring, commutative noetherian ring and Dedekind domain in terms of weak* Rad-plus-supplemented module.

Keywords: cofinitely weak* Rad-plus-supplemented module , Dedekind domain, Rad-plus-supplemented module, semiperfect ring

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3727 Upper Bound of the Generalized P-Value for the Difference between Two Future Population Means

Authors: Rada Somkhuean, Sa-aat Niwitpong, Suparat Niwitpong

Abstract:

This paper presents the generalized p-values for testing the difference between two future population means when the variances are unknown, in both cases for when the variances are equal and unequal. We also derive a closed form expression of the upper bound of the proposed generalized p-value.

Keywords: generalized p-value, two future population means, upper bound, variances

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3726 Early Warning Signals: Role and Status of Risk Management in Small and Medium Enterprises

Authors: Alexander Kelíšek, Denisa Janasová, Veronika Mitašová

Abstract:

Weak signals using is often associated with early warning. It is possible to find a link between early warning, respectively early problems detection and risk management. The idea of early warning is very important in the context of crisis management because of the risk prevention possibility. Weak signals are likened to risk symptoms. Nowadays, their usefulness as a tool of proactive problems solving is emphasized. Based on it, it is possible to use weak signals not only in strategic planning, project management, or early warning system, but also as a subsidiary element in risk management. The main question is how to effectively integrate weak signals into risk management. The main aim of the paper is to point out the possibilities of weak signals using in small and medium enterprises risk management.

Keywords: early warning system, weak signals, risk management, small and medium enterprises (SMEs)

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3725 Effects of Twitter Interactions on Self-Esteem and Narcissistic Behaviour

Authors: Leena-Maria Alyedreessy

Abstract:

Self-esteem is thought to be determined by ones’ own feeling of being included, liked and accepted by others. This research explores whether this concept may also be applied in the virtual world and assesses whether there is any relationship between Twitter users' self-esteem and the amount of interactions they receive. 20 female Arab participants were given a survey asking them about their Twitter interactions and their feelings of having an imagined audience to fill out and a Rosenberg Self-Esteem Assessment to complete. After completion and statistical analysis, results showed a significant correlation between the feeling of being Twitter elite, the feeling of having a lot of people listening to your tweets and having a lot of interactions with high self-esteem. However, no correlations were detected for low-self-esteem and low interactions.

Keywords: twitter, social media, self-esteem, narcissism, interactions

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3724 Generalized Chaplygin Gas and Varying Bulk Viscosity in Lyra Geometry

Authors: A. K. Sethi, R. N. Patra, B. Nayak

Abstract:

In this paper, we have considered Friedmann-Robertson-Walker (FRW) metric with generalized Chaplygin gas which has viscosity in the context of Lyra geometry. The viscosity is considered in two different ways (i.e. zero viscosity, non-constant r (rho)-dependent bulk viscosity) using constant deceleration parameter which concluded that, for a special case, the viscous generalized Chaplygin gas reduces to modified Chaplygin gas. The represented model indicates on the presence of Chaplygin gas in the Universe. Observational constraints are applied and discussed on the physical and geometrical nature of the Universe.

Keywords: bulk viscosity, lyra geometry, generalized chaplygin gas, cosmology

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3723 Weyl Type Theorem and the Fuglede Property

Authors: M. H. M. Rashid

Abstract:

Given H a Hilbert space and B(H) the algebra of bounded linear operator in H, let δAB denote the generalized derivation defined by A and B. The main objective of this article is to study Weyl type theorems for generalized derivation for (A,B) satisfying a couple of Fuglede.

Keywords: Fuglede Property, Weyl’s theorem, generalized derivation, Aluthge transform

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3722 IT Systems of the US Federal Courts, Justice, and Governance

Authors: Joseph Zernik

Abstract:

The mechanics of rip currents are complex, involving interactions between waves, currents, water levels and the bathymetry, that present particular challenges for numerical models. Here, the effects of a grid-spacing dependent horizontal mixing on the wave-current interactions are studied. Near the shore, wave rays diverge from channels towards bar crests because of refraction by topography and currents, in a way that depends on the rip current intensity which is itself modulated by the horizontal mixing. At low resolution with the grid-spacing dependent horizontal mixing, the wave motion is the same for both coupling modes because the wave deviation by the currents is weak. In high-resolution case, however, classical results are found with the stabilizing effect of the flow by feedback of waves on currents. Lastly, wave-current interactions and the horizontal mixing strongly affect the intensity of the three-dimensional rip velocity.

Keywords: e-justice, federal courts, human rights, banking regulation, United States

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3721 Experimental and Theoretical Approach, Hirshfeld Surface, Reduced Density Gradient, Molecular Docking of a Thiourea Derivative

Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha

Abstract:

A thiourea derivative compound was synthesized and subjected to structural analysis using single-crystal X-ray diffraction (XRD). The crystallographic data unveiled its crystallization in the P21/c space group within the monoclinic system. Examination of the dihedral angles indicated a notable non-planar structure. To support and interpret these resulats, density functional theory (DFT) calculations were conducted utilizing the B3LYP functional along with a 6–311 G (d, p) basis set. Additionally, to assess the contribution of intermolecular interactions, Hirshfeld surface analysis and 2D fingerprint plots were employed. Various types of interactions, whether weak intramolecular or intermolecular, within a molecule can significantly impact its stability. The distinctive signature of non-covalent interactions can be detected solely through electron density analysis. The NCI-RDG analysis was employed to investigate both repulsive and attractive van der Waals interactions while also calculating the energies associated with intermolecular interactions and their characteristics. Additionally, a molecular docking study was studied to explain the structure-activity relationship, revealing that the title compound exhibited an affinity energy of -6.8 kcal/mol when docked with B-DNA (1BNA).

Keywords: computational chemistry, density functional theory, crystallography, molecular docking, molecular structure, powder x-ray diffraction, single crystal x-ray diffraction

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3720 Local Homology Modules

Authors: Fatemeh Mohammadi Aghjeh Mashhad

Abstract:

In this paper, we give several ways for computing generalized local homology modules by using Gorenstein flat resolutions. Also, we find some bounds for vanishing of generalized local homology modules.

Keywords: a-adic completion functor, generalized local homology modules, Gorenstein flat modules

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3719 On the Analysis of Strategies of Buechi Games

Authors: Ahmad Termimi Ab Ghani, Kojiro Higuchi

Abstract:

In this paper, we present some results of simultaneous infinite games. We mainly work with generalized reachability games and Buechi games. These games are two-player concurrent games where each player chooses simultaneously their moves at each step. Our goal is to give simple expressions of values for each game. Moreover, we are interested in the question of what type of optimal (ε-optimal) strategy exists for both players depending on the type of games. We first show the determinacy (optimal value) and optimal (ε-optimal) strategies in generalized reachability games. We provide a simple expressions of value of this game and prove the existence of memoryless randomized ε-optimal strategy for Player I in any generalized reachability games. We then observe games with more complex objectives, games with Buechi objectives. We present how to compute an ε-optimal strategies and approximate a value of game in some way. Specifically, the results of generalized reachability games are used to show the value of Buechi games can be approximated as values of some generalized reachability games.

Keywords: optimal Strategies, generalized reachability games, Buechi games

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3718 On Fourier Type Integral Transform for a Class of Generalized Quotients

Authors: A. S. Issa, S. K. Q. AL-Omari

Abstract:

In this paper, we investigate certain spaces of generalized functions for the Fourier and Fourier type integral transforms. We discuss convolution theorems and establish certain spaces of distributions for the considered integrals. The new Fourier type integral is well-defined, linear, one-to-one and continuous with respect to certain types of convergences. Many properties and an inverse problem are also discussed in some details.

Keywords: Boehmian, Fourier integral, Fourier type integral, generalized quotient

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3717 Durrmeyer Type Modification of q-Generalized Bernstein Operators

Authors: Ruchi, A. M. Acu, Purshottam N. Agrawal

Abstract:

The purpose of this paper to introduce the Durrmeyer type modification of q-generalized-Bernstein operators which include the Bernstein polynomials in the particular α = 0. We investigate the rate of convergence by means of the Lipschitz class and the Peetre’s K-functional. Also, we define the bivariate case of Durrmeyer type modification of q-generalized-Bernstein operators and study the degree of approximation with the aid of the partial modulus of continuity and the Peetre’s K-functional. Finally, we introduce the GBS (Generalized Boolean Sum) of the Durrmeyer type modification of q- generalized-Bernstein operators and investigate the approximation of the Bögel continuous and Bögel differentiable functions with the aid of the Lipschitz class and the mixed modulus of smoothness.

Keywords: Bögel continuous, Bögel differentiable, generalized Boolean sum, Peetre’s K-functional, Lipschitz class, mixed modulus of smoothness

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3716 Spectral Clustering from the Discrepancy View and Generalized Quasirandomness

Authors: Marianna Bolla

Abstract:

The aim of this paper is to compare spectral, discrepancy, and degree properties of expanding graph sequences. As we can prove equivalences and implications between them and the definition of the generalized (multiclass) quasirandomness of Lovasz–Sos (2008), they can be regarded as generalized quasirandom properties akin to the equivalent quasirandom properties of the seminal Chung-Graham-Wilson paper (1989) in the one-class scenario. Since these properties are valid for deterministic graph sequences, irrespective of stochastic models, the partial implications also justify for low-dimensional embedding of large-scale graphs and for discrepancy minimizing spectral clustering.

Keywords: generalized random graphs, multiway discrepancy, normalized modularity spectra, spectral clustering

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3715 Point Estimation for the Type II Generalized Logistic Distribution Based on Progressively Censored Data

Authors: Rana Rimawi, Ayman Baklizi

Abstract:

Skewed distributions are important models that are frequently used in applications. Generalized distributions form a class of skewed distributions and gain widespread use in applications because of their flexibility in data analysis. More specifically, the Generalized Logistic Distribution with its different types has received considerable attention recently. In this study, based on progressively type-II censored data, we will consider point estimation in type II Generalized Logistic Distribution (Type II GLD). We will develop several estimators for its unknown parameters, including maximum likelihood estimators (MLE), Bayes estimators and linear estimators (BLUE). The estimators will be compared using simulation based on the criteria of bias and Mean square error (MSE). An illustrative example of a real data set will be given.

Keywords: point estimation, type II generalized logistic distribution, progressive censoring, maximum likelihood estimation

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3714 An Extension of the Generalized Extreme Value Distribution

Authors: Serge Provost, Abdous Saboor

Abstract:

A q-analogue of the generalized extreme value distribution which includes the Gumbel distribution is introduced. The additional parameter q allows for increased modeling flexibility. The resulting distribution can have a finite, semi-infinite or infinite support. It can also produce several types of hazard rate functions. The model parameters are determined by making use of the method of maximum likelihood. It will be shown that it compares favourably to three related distributions in connection with the modeling of a certain hydrological data set.

Keywords: extreme value theory, generalized extreme value distribution, goodness-of-fit statistics, Gumbel distribution

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3713 Weak Instability in Direct Integration Methods for Structural Dynamics

Authors: Shuenn-Yih Chang, Chiu-Li Huang

Abstract:

Three structure-dependent integration methods have been developed for solving equations of motion, which are second-order ordinary differential equations, for structural dynamics and earthquake engineering applications. Although they generally have the same numerical properties, such as explicit formulation, unconditional stability and second-order accuracy, a different performance is found in solving the free vibration response to either linear elastic or nonlinear systems with high frequency modes. The root cause of this different performance in the free vibration responses is analytically explored herein. As a result, it is verified that a weak instability is responsible for the different performance of the integration methods. In general, a weak instability will result in an inaccurate solution or even numerical instability in the free vibration responses of high frequency modes. As a result, a weak instability must be prohibited for time integration methods.

Keywords: dynamic analysis, high frequency, integration method, overshoot, weak instability

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3712 Geometric, Energetic and Topological Analysis of (Ethanol)₉-Water Heterodecamers

Authors: Jennifer Cuellar, Angie L. Parada, Kevin N. S. Chacon, Sol M. Mejia

Abstract:

The purification of bio-ethanol through distillation methods is an unresolved issue at the biofuel industry because of the ethanol-water azeotrope formation, which increases the steps of the purification process and subsequently increases the production costs. Therefore, understanding the mixture nature at the molecular level could provide new insights for improving the current methods and/or designing new and more efficient purification methods. For that reason, the present study focuses on the evaluation and analysis of (ethanol)₉-water heterodecamers, as the systems with the minimum molecular proportion that represents the azeotropic concentration (96 %m/m in ethanol). The computational modelling was carried out with B3LYP-D3/6-311++G(d,p) in Gaussian 09. Initial explorations of the potential energy surface were done through two methods: annealing simulated runs and molecular dynamics trajectories besides intuitive structures obtained from smaller (ethanol)n-water heteroclusters, n = 7, 8 and 9. The energetic order of the seven stable heterodecamers determines the most stable heterodecamer (Hdec-1) as a structure forming a bicyclic geometry with the O-H---O hydrogen bonds (HBs) where the water is a double proton donor molecule. Hdec-1 combines 1 water molecule and the same quantity of every ethanol conformer; this is, 3 trans, 3 gauche 1 and 3 gauche 2; its abundance is 89%, its decamerization energy is -80.4 kcal/mol, i.e. 13 kcal/mol most stable than the less stable heterodecamer. Besides, a way to understand why methanol does not form an azeotropic mixture with water, analogous systems ((ethanol)10, (methanol)10, and (methanol)9-water)) were optimized. Topologic analysis of the electron density reveals that Hec-1 forms 33 weak interactions in total: 11 O-H---O, 8 C-H---O, 2 C-H---C hydrogen bonds and 12 H---H interactions. The strength and abundance of the most unconventional interactions (H---H, C-H---O and C-H---O) seem to explain the preference of the ethanol for forming heteroclusters instead of clusters. Besides, O-H---O HBs present a significant covalent character according to topologic parameters as the Laplacian of electron density and the relationship between potential and kinetic energy densities evaluated at the bond critical points; obtaining negatives values and values between 1 and 2, for those two topological parameters, respectively.

Keywords: ADMP, DFT, ethanol-water azeotrope, Grimme dispersion correction, simulated annealing, weak interactions

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