A study of the configurations of boron in silicon using an empirical approach

The configuration space of boron in silicon has been investigated using an empirical potential approach. This study indicates that energetically favourable configurations consist of a number of three-fold coordinated split interstitials. A configuration consisting of a four-fold boron-interstitial in combination with a two-fold silicon is found to be perfectly aligned in the <111> direction. This configuration in the positive charge state is a possibility for the boron interstitial related defect found via EPR and DLTS. © 1994.

Influencing factors of successful transitions towards product-service systems: A simulation approach

Product-Service Systems (PSS) are new business strategies moving and extending the product value towards its functional usage and related required services. From a theoretical point of view the PSS concept is known since a decade and many Authors reported reasonable possible success factors: higher profits over the entire life-cycle, diminished environmental burden, and localization of required services. Nevertheless the PSS promises remain quantitatively unproven relaying on a simple theory that involves a few constructs with some empirical grounding, but that is limited by weak conceptualization, few propositions, and/or rough underlying theoretical logic. A plausible interpretation to analyze the possible evolution of a PSS strategy could be considering it as a new business proposition competing on a traditional Product-Oriented (PO) market, assumed at its own equilibrium state at a given time. The analysis of the dynamics associated to a possible transition from a traditional PO to a PSS strategy allows investigating the main parameters and variables influencing an eventual successful adoption. This research is worthwhile because organizations undergoing fundamental PSS strategy are concerned about change and inertia key processes which, despite equilibrium theory and because of negative feedback loops, could undermine, economically, the return of their PSS proposition. In this paper Authors propose a qualitative System Dynamics (SD) approach by considering the PSS as a perturbation of an existing PO market featured by a set of known parameters. The proposed model incorporates several PSS factors able to influence the success of a PSS proposition under a set of given and justified assumptions, attempting to place this business strategy in a dynamic framework.

Transient flows in enclosures: A generalised approach for modelling the effects of geometry, heat gains and wind

Transient flows in a confined ventilated space induced by a buoyancy source of time-varying strength and an external wind are examined. The space considered has varying cross-sectional area with height. A generalised theoretical model is proposed to investigate the flow dynamics following the activation of an external wind and an internal source of buoyancy. To investigate the effect of geometry, we vary the angle of the wall inclination of a particular geometry in which a point source of constant buoyancy is activated in the absence of wind. Counter-intuitively the ventilation is worse and lower airflow rates are established for geometries of increasing cross-sectional areas with height. We investigate the effect of the source buoyancy strength by comparing two cases: (1) when the buoyancy input is constant and (2) when the buoyancy input gradually increases over time so that after a finite time the total buoyancy inputs for (1) and (2) are identical. The rate at which the source heat gains are introduced has a significant role on the flow behaviour as we find that, in case (2), a warmer layer and a more pronounced overshoot are obtained than in case (1). The effect of assisting and opposing wind on the transient ventilation of an enclosure of constant cross-sectional area with height and constant heat gains is examined. A Froude number Fr is used to define the relative strengths of the buoyancy-induced and wind-induced velocities and five different transient states and their associated critical Fr are identified. © 2010 Elsevier Ltd.

Reconstruction of arbitrary biochemical reaction networks: A compressive sensing approach

Reconstruction of biochemical reaction networks (BRN) and genetic regulatory networks (GRN) in particular is a central topic in systems biology which raises crucial theoretical challenges in system identification. Nonlinear Ordinary Differential Equations (ODEs) that involve polynomial and rational functions are typically used to model biochemical reaction networks. Such nonlinear models make the problem of determining the connectivity of biochemical networks from time-series experimental data quite difficult. In this paper, we present a network reconstruction algorithm that can deal with ODE model descriptions containing polynomial and rational functions. Rather than identifying the parameters of linear or nonlinear ODEs characterised by pre-defined equation structures, our methodology allows us to determine the nonlinear ODEs structure together with their associated parameters. To solve the network reconstruction problem, we cast it as a compressive sensing (CS) problem and use sparse Bayesian learning (SBL) algorithms as a computationally efficient and robust way to obtain its solution. © 2012 IEEE.

Determinantal Clustering Processes - A Nonparametric Bayesian Approach to Kernel Based Semi-Supervised Clustering

Semi-supervised clustering is the task of clustering data points into clusters where only a fraction of the points are labelled. The true number of clusters in the data is often unknown and most models require this parameter as an input. Dirichlet process mixture models are appealing as they can infer the number of clusters from the data. However, these models do not deal with high dimensional data well and can encounter difficulties in inference. We present a novel nonparameteric Bayesian kernel based method to cluster data points without the need to prespecify the number of clusters or to model complicated densities from which data points are assumed to be generated from. The key insight is to use determinants of submatrices of a kernel matrix as a measure of how close together a set of points are. We explore some theoretical properties of the model and derive a natural Gibbs based algorithm with MCMC hyperparameter learning. The model is implemented on a variety of synthetic and real world data sets.

THEORETICAL INVESTIGATION OF THE DYNAMIC PROCESS OF THE ILLUMINATION OF GAAS

The dynamic process of light illumination of GaAs is studied numerically in this paper to understand the photoquenching characteristics of the material. This peculiar behavior of GaAs is usally ascribed to the existence of EL2 states and their photodriven metastable states. To understand the conductivity quenching, we have introduced nonlinear terms describing the recombination of the nonequilibrium free electrons and holes into the calculation. Though some photoquenching such as photocapacitance, infrared absorption, and electron-paramagnetic-resonance quenching can be explained qualitatively by only considering the internal transfer between the EL2 state and its metastability, it is essential to take the recombination into consideration for a clear understanding of the photoquenching process. The numerical results and approximate analytical approach are presented in this paper for the first time to our knowledge. The calculation gives quite a reasonable explanation for n-type semiconducting GaAs to have infrared absorption quenching while lacking photoconductance quenching. Also, the calculation results have allowed us to interpret the enhanced photoconductance phenomenon following the conductance quenching in typical semi-insulating GaAs and have shown the expected thermal recovery temperature of about 120 K. The numerical results are in agreement with the reported experiments and have diminished some ambiguities in previous works.

Theoretical Study on Inner Shell Electron Impact Excitation of Lithium

Cross sections for electron impact excitation of lithium from the ground state 1s(2)2s to the excited states 1s2s(2), 1s2p(2), 1s2snp (n = 2-5), 1s2sns (n = 3-5), 1s2pns (n = 3-5), and 1s2pnp (n = 3-5) are calculated by using a full relativistic distorted wave method. The latest experimental electron energy loss spectra for inner-shell electron excitations of lithium at a given incident electron energy of 2500 eV [Chin. Phys. Lett. 25 (2008) 3649] have been reproduced by the present theoretical investigation excellently. At the same time, the structures of electron energy loss spectra of lithium at low incident electron energy are also predicted theoretically, it is found that the electron energy loss spectra in the energy region of 55-57 eV show two-peak structures.

A method on theoretical simulation of chromosome breaks in cells exposed to heavy ions

Background. The aim of this study is to assess an easy and quick method on simulating chromosome breaks in cells exposed to heavy charged particles. Methods. The theoretical value of chromosome break was calculated, and the validated comparison with the experimental value by using a premature chromosome condensation technique was done. Results. A good consistence was found to be appeared between the theoretical and experimental value. Conclusions. This suggested that a higher relative biological effectiveness of heavy ions was closely correlated with its physical characteristics and besides, a safe approach on predicting chromosome breaks in cells exposed to heavy ions at off-line environment come to be considered. Furthermore, three key factors influencing the theoretical simulation was investigated and discussed.

Theoretical study on the mechanism of the reaction of CH4+MgO

The reactions of (1) CH4 + MgO --> MgOH. + CH3. and (2) CH4 + MgO --> Mg + CH3OH have been studied on the singlet spin state potential energy surface at the MP2/6-311+G(2d,2p) level. These two reaction channels, both involving intermediates and transition states, have been rationalized by the structures of the species involved, natural bond orbital (NBO), and vibrational frequency analysis. We have considered two initial interacting models between CH4 and MgO: a collinear C-H approach to the O end of the MgO forming the MgOCH4 complex with C-3nu symmetry and three hydrogen atoms of the methane point to the Mg end of the MgO forming the OMgCH4 complex with C-1 symmetry. The calculations predict that reactions 1 and 2 are exothermic by 39.8 and 86.5 kJ mol(-1), respectively. Also, the former reaction proceeds more easily than the latter, and the complex HOMgCH3 is energetically preferred in the reaction of MgO + CH4.

An alternative approach to ascertain the rate-determining steps of TiO2 photoelectrocatalytic reaction by electrochemical impedance spectroscopy

In an attempt to ascertain the rate-determining steps (RDS) of TiO2 photoelectrocatalytic (PEC) reaction, the PEC oxidation of sulfosalicylic acid (SSA) solution in a TiO2-coated electrode reactor system was monitored by applying the electrochemical impedance spectroscopy (EIS) method. In the meantime, an EIS mathematical model was first established to theoretically simulate the PEC reaction. Based on the EIS model, the theoretical simulation indicates three typical reactions in a PEC oxidation process, which include the charge-transfer-dominated reaction, both the charge-transfer- and adsorption-dominated reaction, and the adsorption-dominated reaction. The experimental results of EIS measurement showed that there was only one arc/semicircle on the EIS plane display when the external bias applied was below 200 mV (vs SCE) in the SSA PEC degradation whereas there were two arcs/semicircles when the externally applied bias exceeded 200 mV (vs SCE). The experimental results have a good agreement with the model simulation. The EIS method in this study provides an easier way to determine the RDS in a PEC oxidation process, which would be helpful to better control the reaction in practice.

A conceptual approach to integrated coastal management

This paper focuses on the concept of Integrated Coastal Management (ICM) putting the theoretical basis of Chapter 17, Agenda 21 (UN Conference on Environment and Development, UNCED), in relation to the theoretical backgrounds on which the development of coastal area programmes have been founded. Reasoning leads us to think that the general system theory is the proper conceptual basis to stimulate ICM and that, in this theoretical context, integration is to be pursued between (i) the claiming of national maritime jurisdictional belts and the protection of the coastal ecosystem, (ii) the coastal system and its external environment, (iii) the decision making systems acting at all levels (international, regional, national and local). Integration, therefore, should be thought of as a political process.

Theoretical study on the mechanism for the addition reaction of SiH3 with propylene and acetic acid

To explore the reactivities of alkene (-CH=CH2) and carboxy (-COOH) group with H-Si under UV irradiation, the addition mechanism for the reactions of SiH3 radical with propylene and acetic acid was studied by using the B3LYP/6-311++ G(d,p) method. Based on the surface energy profiles, the dominant reaction pathways can be established; i.e., SiH3 adds to the terminal carbon atom of the alkene (-CH=CH2) to form an anti-Markovnikov addition product, or adds to the oxygen atom of the carboxy group (-COOH) to form silyl acetate (CH3-COOSiH3). Because the barrier in the reaction of the carboxy group (39.9 kJ/ mol) is much larger than that of alkene (11.97 kJ/mol), we conclude that the reaction of bifunctional molecules (e.g., omega-alkenoic acid) with H-Si under irradiation condition is highly selective; i.e., the alkene group (-CH= CH2) reacts with SiH3 substantially faster than the carboxyl group (-COOH), which agrees well with the experimental results. This provides the possibility of preparing carboxy-terminated monolayers on silicon surface from omega-alkenoic acids via direct photochemical reaction.

Theoretical study of determining orientation and alignment of symmetric top molecule using laser-induced fluorescence

General expressions used for extracting the orientation and alignment parameters of a symmetric top molecule from laser-induced fluorescence (LIF) intensity are derived by employing the density matrix approach. The molecular orientation and alignment are described by molecular state multipoles. Excitation and detection are circularly and linearly polarized lights, respectively. In general cases, the LIF intensity is a complex function of the initial molecular state multipoles, the dynamic factors and the excitation-detection geometrical factors. It contains a population, ten orientation and fourteen alignment multipoles. The problem of how to extract the initial molecular state multipoles from the resolved LIF intensity is discussed.

Theoretical study of the separation mechanism of ionizable compounds in capillary electrochromatography

The migration mechanism of ionizable compounds in capillary electrochromatography (CEC) is more complicated than in high performance liquid chromatography (HPLC) due to the involvement of electrophoresis and the second chemical equilibrium. The separation mechanism of ionizable compounds in CEC has been studied theoretically. The electrochromatographic capacity factors of ions (k *) in CEC and in the pressurized CEC are derived by phenomenological approach. The influence of pH, voltage, pressure on k* is discussed. in addition, the k * of weak acid and weak base are derived based on acid-base equilibrium and the influence of pH on k * is studied theoretically.

Convergence Results for the EM Approach to Mixtures of Experts Architectures

The Expectation-Maximization (EM) algorithm is an iterative approach to maximum likelihood parameter estimation. Jordan and Jacobs (1993) recently proposed an EM algorithm for the mixture of experts architecture of Jacobs, Jordan, Nowlan and Hinton (1991) and the hierarchical mixture of experts architecture of Jordan and Jacobs (1992). They showed empirically that the EM algorithm for these architectures yields significantly faster convergence than gradient ascent. In the current paper we provide a theoretical analysis of this algorithm. We show that the algorithm can be regarded as a variable metric algorithm with its searching direction having a positive projection on the gradient of the log likelihood. We also analyze the convergence of the algorithm and provide an explicit expression for the convergence rate. In addition, we describe an acceleration technique that yields a significant speedup in simulation experiments.