Definition and detection of data-based uniqueness in evaluating bilinear (two-way) chemical measurements

Multivariate curve resolution methods, frequently used in analyzing bilinear data sets, result in ambiguous decomposition in general. Implementing the adequate constraints may lead to reduce the so-called rotational ambiguity drastically, and in the most favorable cases to the unique solution. However, in some special cases, non-negativity constraint as minimal information of the system is a sufficient condition to resolve profiles uniquely. Although, several studies on exploring the uniqueness of the bilinear non-negatively constrained multivariate curve resolution methods have been made in the literature, it has still remained a mysterious question. In 1995, Manne published his profile-based theorems giving the necessary and sufficient conditions of the unique resolution. In this study, a new term, i.e., data-based uniqueness is defined and investigated in details, and a general procedure is suggested for detection of uniquely recovered profile(s) on the basis of data set structure in the abstract space. Close inspection of Borgen plots of these data sets leads to realize the comprehensive information of local rank, and these argumentations furnish a basis for data-based uniqueness theorem. The reported phenomenon and its exploration is a new stage (it can be said fundament) in understanding and describing the bilinear (matrix-type) chemical data in general.     

A reduced domain strategy for local mesh movement application in unstructured grids

Automatic control of mesh movement is mandatory in many fluid flow and fluid-solid interaction problems. This paper presents a new strategy, called reduced domain strategy (RDS), which enhances the efficiency of node connectivity-based mesh movement methods and moves the unstructured grid locally and effectively. The strategy dramatically reduces the grid computations by dividing the unstructured grid into two active and inactive zones. After any local boundary movement, the grid movement is performed only within the active zone. To enhance the efficiency of our strategy, we also develop an automatic mesh partitioning scheme. This scheme benefits from a new quasi-structured mesh data ordering, which determines the boundary of active zone in the original unstructured grid very easily. Indeed, the new partitioning scheme eliminates the need for sequential reordering of the original unstructured grid data in different mesh movement applications. We choose the spring analogy method and apply our new strategy to perform local mesh movements in two boundary movement problems including a multi-element airfoil with moving slat or deforming main body section. We show that the RDS is robust and cost effective. It can be readily employed in different node connectivity-based mesh movement methods. Indeed, the RDS provides a flexible local grid deformation tool for moving grid applications.     

Phase transition and thermodynamic stability in extended phase space and charged Hořava–Lifshitz black holes

For charged black holes in Ho?ava–Lifshitz gravity, a second order phase transition takes place in extended phase space where the cosmological constant is taken as thermodynamic pressure. We relate the second order nature of phase transition to the fact that the phase transition occurs at a sharp temperature and not over a temperature interval. Once we know the continuity of the first derivatives of the Gibbs free energy, we show that all the Ehrenfest equations are readily satisfied. We study the effect of the perturbation of the cosmological constant as well as the perturbation of the electric charge on thermodynamic stability of Ho?ava–Lifshitz black hole. We also use thermodynamic geometry to study phase transition in extended phase space. We investigate the behavior of scalar curvature of Weinhold, Ruppeiner, and Quevedo metric in extended phase space of charged Ho?ava–Lifshitz black holes. It is checked if these curvatures could reproduce the result of specific heat for the phase transition.     

Boosted cylindrical magnetized Kaluza–Klein wormhole

In this work, we consider a vacuum solution of Kaluza–Klein theory with cylindrical symmetry. We investigate the physical properties of the solution as viewed in four dimensional spacetime, which turns out to be a stationary, cylindrical wormhole supported by a scalar field and a magnetic field oriented along the wormhole. We then apply a boost to the five dimensional solution along the extra dimension, and perform the Kaluza–Klein reduction. As a result, we show that the new solution is still a wormhole with a radial electric field and a magnetic field stretched along the wormhole throat.     

Interaction properties of the periodic and step-like solutions of the double-Sine-Gordon equation

The periodic and step-like solutions of the double-Sine-Gordon equation are investigated, with different initial conditions and for various values of the potential parameter epsilon. We plot energy and force diagrams, as functions of the inter-soliton distance for such solutions. This allows us to consider our system as an interacting many-body system in 1+1 dimension. We therefore plot state diagrams (pressure vs. average density) for step-like as well as periodic solutions. Step-like solutions are shown to behave similarly to their counterparts in the Sine-Gordon system. However, periodic solutions show a fundamentally different behavior as the parameter epsilon is increased. We show that two distinct phases of periodic solutions exist which exhibit manifestly different behavior. Response functions for these phases are shown to behave differently, joining at an apparent phase transition point.     

Theoretical study of the effect of water clusters on the enol content of acetone as a model for understanding the effect of water on enolization reaction

Structural Chemistry - The enolization of simple carbonyl compounds is a key reaction for many chemical and biochemical processes. Numerous theoretical and experimental studies have been done to...     

Static properties of multiple-sine-Gordon systems

In this paper, we examine some basic properties of the multiple-sine-Gordon (MSG) systems, which constitute a generalization of the celebrated sine-Gordon (SG) system. We start by showing how MSG systems can be viewed as a general class of periodic functions. Next, periodic and step-like solutions of these systems are discussed in some details. In particular, we study the static properties of such systems by considering slope and phase diagrams. We also use concepts like energy density and pressure to characterize and distinguish such solutions. We interpret these solutions as an interacting many body system, in which kinks and antikinks behave as extended particles. Finally, we provide a linear stability analysis of periodic solutions which indicates short wavelength solutions to be stable.