SearchFill: A stochastic optimization code for detecting atomic vacancies in crystalline and non-crystalline systems

We present an implementation of a stochastic optimization algorithm applied to location of atomic vacancies. Our method labels an empty point in space as a vacancy site, if the total spatial overlap of a “virtual sphere”, centered around the point, with the surrounding atoms (and other vacancies) falls below a tolerance parameter. A Metropolis-like algorithm displaces the vacancies randomly, using an “overlap temperature” parameter to allow for acceptance of moves into regions with higher overlap, thus avoiding local minima. Once the algorithm has targeted a point with low overlap, the overlap temperature is decreased, and the method works as a steepest descent optimization.Our method, with only two free parameters, is able to detect the correct number and coordinates of vacancies in a wide spectrum of condensed-matter systems, from crystals to amorphous solids, in fact in any given set of atomic coordinates, without any need of comparison with a reference initial structure.     

A numerical framework for load identification and regularization with application to rolling disc problem

Indirect identification methods are applied when direct measurement is unfeasible. One example is the measurement of the contact force between wheel and rail in railway traffic. This paper focuses on optimization-based methods for the identification of contact forces with the aim of developing a reliable and robust load identification scheme. A particular issue discussed here is the choice of discretization in space–time, enabling the sampling instances of the measurements, the parameterization of the sought input and the discretization of the pertinent state equations to be decoupled, in contrast to traditional methods such as, e.g. dynamic programming.In the present preliminary study where a 2-D disc is considered as a representative of a train wheel, a radial concentrated force rotates around the disc’s perimeter, representing the contact force acting on the rim of the wheel, while radial strains are measured on a set of points corresponding to the strain gauges position. The strain history data is then used in the identification procedure where the applied force is sought to minimize the discrepancy between the predicted and measured strain history. In particular the convergence of the results with respect to the temporal discretization of the model and the time parameterization of the sought loading history are investigated under the influence of noise. It is seen that choosing a discretization of the sought load that is coarser than that of the state variable gives a more robust scheme. The traditional Tikhonov regularization can also be added within the current framework. Furthermore, with the aid of a sensitivity analysis, the influence of measurement noise can be quantified.     

Extracting 3D information on bone remodeling in the proximity of titanium implants in SRμCT image volumes

Bone-implant integration is measured in several ways. Traditionally and routinely, 2D histological sections of samples, containing bone and the biomaterial, are stained and analyzed using a light microscope. Such histological section provides detailed cellular information about the bone regeneration in the proximity of the implant. However, this information reflects the integration in only a very small fraction, a 10 μm thick slice, of the sample. In this study, we show that feature values quantified on 2D sections are highly dependent on the orientation and the placement of the section, suggesting that a 3D analysis of the whole sample is of importance for a more complete judgment of the bone structure in the proximity of the implant. We propose features describing the 3D data by extending the features traditionally used for 2D-analysis. We present a method for extracting these features from 3D image data and we measure them on five 3D SRμCT image volumes.We also simulate cuts through the image volume positioned at all possible section positions. These simulations show that the measurement variations due to the orientation of the section around the center line of the implant are about 30%.     

On spiking neural P systems and partially blind counter machines

A k-output spiking neural P system (SNP) with output neurons, , generates a tuple of positive integers if, starting from the initial configuration, there is a sequence of steps such that during the computation, each O _i generates exactly two spikes aa (the times the pair aa are generated may be different for different output neurons) and the time interval between the first a and the second a is n _i . After the output neurons generate their pairs of spikes, the system eventually halts. We give characterizations of sets definable by partially blind multicounter machines in terms of k-output SNPs operating in a sequential mode. Slight variations of the models make them universal.     

Musculoskeletal disorders among female and male air traffic controllers performing identical and demanding computer work

Operators with identical, demanding computer work (90 female and 97 male air traffic controllers) were found to have high prevalences of disorders (assessed by questionnaire and physical examination) in neck, shoulders and upper back. In spite of the identical work, the women displayed higher prevalences than the men (e.g. neck diagnoses 21% vs. 4%). Disorders in elbows, wrists and hands were less common, with similar rates in both genders. Generally, the psychosocial work environment (assessed by questionnaire) was found to be good, but with large inter-individual variation. Women experienced lower decision latitude than men, particularly regarding influence and freedom at work, but perceived higher social support. Physically, the work was characterized by relatively low angular velocities of upper arms (measured by inclinometry) and wrists (right: < 1 degrees/s during 19% of time, measuring by goniometry), dynamic muscular activities and high time fractions of rest in the trapezius and forearm extensor muscles (measuring by electromyography). There were only minor differences between the genders.     

Organizational climate in air traffic control Innovative preparedness for implementation of new technology and organizational development in a rule governed organization

A positive and innovative organizational climate is of great importance in order to manage and adapt to change. Such a climate seldom evolves in organizations closely governed by rules and regulations. Because of ongoing organizational and technical changes within the Swedish Air Navigation Services Provider, a study concerning the organizational climate for changes and innovations was conducted to investigate the organization's capacity to cope with changes. Study locations were the two Swedish main air traffic control centers and parts of the civil aviation administration headquarters. In the study 390 subjects took part and the CCQ questionnaire was used to measure the organizational climate. The results show that the organizational climate is quite positive despite the rule-governed work. The results also show that administrative personnel assess the organizational climate as more positive than operative personnel. Comparisons between management positions did not result in any differences.     

A theory of mode of action of azolylalkylquinolines as DNA binding agents using automated flexible ligand docking

Azolylalkylquinolines (AAQs) are a family of quinolines with varying degrees of cytotoxic activity (comparable or moderately superior to adriamycin in some cases) developed in the past decade in our group where their exact mode of action is still unclear. In this study the most probable DNA binding mode of AAQs was investigated employing a novel flexible ligand docking approach by using AutoDock 3.0. Forty-nine AAQs with known experimental inhibitory activity were docked onto d(CGCAAATTTGCG)(2), d(CGATCG)(2) and d(CGCG)(2) oligonucleotides retrieved from the Protein Data Bank (PDB IDs: 102D, 1D12 and 1D32, respectively) as the representatives of the three plausible models of interactions between chemotherapeutic agents and DNA (groove binding, groove binding plus intercalation and bisintercalation, respectively). Good correlation (r(2)=0.64) between calculated binding energies and experimental inhibitory activities was obtained using groove binding plus intercalation model for phenyl-azolylalkylquinoline (PAAQ) series. Our findings show that the most probable mode of action of PAAQs as DNA binding agents is via intercalation of quinolinic moiety between CG base pairs with linker chain and azole moiety binding to the minor groove.     

Localization performance of binaurally recorded sounds with and without training

One of the problems associated with listening to binaurally recorded sound events is localization confusions. The main objective of this investigation was to find out whether a short training session prior to listening to binaural recordings through headphones would facilitate correct spatial perception of the sound field. Focus was on the localization of the sound stimuli in median plane. Sound signals were recorded with an artificial head in three different conditions namely, anechoic, highly reverberant and moderately reverberant. Fourteen subjects participated in the listening tests. All subjects were required to localize all virtual sound stimuli under two different conditions. The first condition had a short training session binaurally recorded in the same environments as preceeding sound stimuli, and only sound stimuli recorded in the same environment were presented. The second condition did not have a training session, and sound stimuli recorded in different environments were presented. Results showed that a short training session prior to listening to binaurally recorded sounds through headphones was useful as it facilitated localization performance. The biggest effect was in reduced amount of sounds perceived inside the head. It was most pronounced for sound stimuli recorded in anechoic environment.