Search results for "FUNCTIONAL"

Au102(p-MBA)44 nanocluster, a superatom suitable for bio-applications

2016

Inorganic nanoparticles, including metals, semiconductors and metal oxides, comprise a common set of structures exhibiting an inorganic core ‘passivated’ by an organic shell. Ligated inorganic nanoparticles currently provoke widespread fundamental interest in their structural, optical and magnetic properties, which differ fundamentally from bulk counterparts. These nanomaterials are already finding applications in biology, medicine, solar energy, and display panels. 1-6 Conjugating inorganic nanoparticles with organic (biological) material for applications in nanobiology and nanomedicine creates significant challenges for controlling the effects on the environment, particularly regarding to…

Density functional theory description of random Cu-Au alloys

2019

Density functional alloy theory is used to accurately describe the three core effects controlling the thermodynamics of random Cu-Au alloys. These three core effects are exchange correlation (XC), ...

Novel Methodologies to Model Charge Transport in Metal-Air Batteries

2018

CLEASE: a versatile and user-friendly implementation of cluster expansion method

2018

Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large configurational space, which makes it practically impossible to be explored manually using first-principles calculations such as density functional theory due to the high computational costs. Consequently, the use of methods such as cluster expansion (CE) is vital in enhancing our understanding of the disordered materials. CE dramatically reduces the computational cost by mapping the first-principles calculation results on to a Hamiltonian which is much fa…

ON SOLVABILITY OF THE DAMPED FUČÍK TYPE PROBLEM WITH INTEGRAL CONDITION

2014

The solvability results are established for the boundary value problem with a damping term , x(0) = 0, where x + = max{x, 0}, x - = max{-x, 0}, h is a bounded nonlinearity, µ, λ real parameters. The existence results are based of the knowledge of the Fučík type spectrum for the problem with h ≡ 0

Optimum free energy in the reference functional approach for the integral equations theory.

2011

We investigate the question of determining the bulk properties of liquids, required as input for practical applications of the density functional theory of inhomogeneous systems, using density functional theory itself. By considering the reference functional approach in the test particle limit, we derive an expression of the bulk free energy that is consistent with the closure of the Ornstein–Zernike equations in which the bridge functions are obtained from the reference system bridge functional. By examining the connection between the free energy functional and the formally exact bulk free energy, we obtain an improved expression of the corresponding non-local term in the standard referenc…

Representable states on quasilocal quasi *-algebras

2011

Continuing a previous analysis originally motivated by physics, we consider representable states on quasi-local quasi *-algebras, starting with examining the possibility for a {\em compatible} family of {\em local} states to give rise to a {\em global} state. Some properties of {\em local modifications} of representable states and some aspects of their asymptotic behavior are also considered.

Functional Data Analysis for Optimizing Strategies of Cash-Flow Management

2017

The cash management deals with problem of automating and managing cash-flow processes. Optimization of the management processes greatly reduces overall cash handling costs. The present analysis is an empirical study of cash flows, from and to bank branches, deriving an underlying theoretical framework, which can in a reasonable way be connected with the optimal strategy. Functional data analysis is considered an appropriate framework to analyze the dynamics of the time series behavior of cash flows: since the observations are not equally spaced in time and their number is different for each series, they are converted into a collection of random curves in a space spanned by finite dimensiona…

A simplified predictive control of constrained Markov jump system with mixed uncertainties

2014

Published version of an article in the journal: Abstract and Applied Analysis. Also available from the publisher at: http://dx.doi.org/10.1155/2014/475808 Open Access A simplified model predictive control algorithm is designed for discrete-time Markov jump systems with mixed uncertainties. The mixed uncertainties include model polytope uncertainty and partly unknown transition probability. The simplified algorithm involves finite steps. Firstly, in the previous steps, a simplified mode-dependent predictive controller is presented to drive the state to the neighbor area around the origin. Then the trajectory of states is driven as expected to the origin by the final-step mode-independent pre…

Robust reliable control of uncertain discrete impulsive switched systems with state delays

2013

Published version of an article in the journal: Mathematical Problems in Engineering. Also available from the publisher at: http://dx.doi.org/10.1155/2013/197819 Open access This paper is concerned with the problem of robust reliable control for a class of uncertain discrete impulsive switched systems with state delays, where the actuators are subjected to failures. The parameter uncertainties are assumed to be norm-bounded, and the average dwell time approach is utilized for the stability analysis and controller design. Firstly, an exponential stability criterion is established in terms of linear matrix inequalities (LMIs). Then, a state feedback controller is constructed for the underlyin…