Atomistic simulations of atomic force microscopy

An important milestone in exploration of physical phenomena on the nanometer scale was the invention of scanning tunneling microscopy (STM) in 1982 by G. Binig and H. Rohrer. Later, using noncontact atomic force microscopy (AFM) atomic resolution has been achieved so far on a variety of surfaces. A good understanding of the tip-apex structures is indispensable to the scientists in the field of scanning probe microscopy. Nowadays, this information is hardly obtained by the experiments, only atomistic simulations are able to provide detailed insight into the tip-apex structures and also the atomic relaxations processes induced by the tip-sample interaction. For large scale simulations such as atomistic simulations of tip-apex structure prediction, one needs efficient, fast but still accurate tools. We use global optimizations algorithms together with fast and sufficiently accurate tight binding schemes to investigate tip-apex structures. In this dissertation, recently developed methods such as P3S, P3D, and a new Si-H tight-binding scheme are presented. These methods will be of great help for the atomistic simulations of the atomic force microscopy. The Coulomb interaction is dominant in ionic systems so that the accurate and efficient evaluation of Coulomb interactions is crucial for the atomistic simulations of the ionic systems such as alkali halides, etc

Problems and dilemmas in decision-making in industry, mine & trade organization of West Azerbaijan Province

The decision-making is so important in administration of organization affairs that some authors defined the organization as “decision network” and management as “decision-making action”. In this study that with respect to the objective is an applied and with respect to the method is a survey study, considers the dilemmas and problems of decision-making in Industry, Mine and Trade Organization of West Azerbaijan Province. In order to identify the problems and dilemmas of decision-making, in addition to theoretical studies, the opinions of professors particularly advisors and counseling professors were used, and after identification thereof, a questionnaire including 10 main factors and 39 subfactors were designed as paired comparisons. After approval of questionnaire validity of questionnaire, upon obtaining the comments of professors and experts, 21 questionnaires distributed among skilled deputies and experts of organization. The collected data were analyzed by means of hierarchic analysis technique and prioritized. According to the research results, the elements including applying the personal opinion in decision-making and excessive rely on individual experiences, unwillingness to the future and tendency to early results and unwillingness to making decision are more significant and in fact there factors form the major problems of decision makers in the organization

Problems and dilemmas in decision-making in industry, mine & trade organization of West Azerbaijan Province

The decision-making is so important in administration of organization affairs that some authors defined the organization as “decision network” and management as “decision-making action”. In this study that with respect to the objective is an applied and with respect to the method is a survey study, considers the dilemmas and problems of decision-making in Industry, Mine and Trade Organization of West Azerbaijan Province. In order to identify the problems and dilemmas of decision-making, in addition to theoretical studies, the opinions of professors particularly advisors and counseling professors were used, and after identification thereof, a questionnaire including 10 main factors and 39 subfactors were designed as paired comparisons. After approval of questionnaire validity of questionnaire, upon obtaining the comments of professors and experts, 21 questionnaires distributed among skilled deputies and experts of organization. The collected data were analyzed by means of hierarchic analysis technique and prioritized. According to the research results, the elements including applying the personal opinion in decision-making and excessive rely on individual experiences, unwillingness to the future and tendency to early results and unwillingness to making decision are more significant and in fact there factors form the major problems of decision makers in the organization

Problems and dilemmas in decision-making in industry, mine & trade organization of West Azerbaijan Province

The decision-making is so important in administration of organization affairs that some authors defined the organization as “decision network” and management as “decision-making action”. In this study that with respect to the objective is an applied and with respect to the method is a survey study, considers the dilemmas and problems of decision-making in Industry, Mine and Trade Organization of West Azerbaijan Province. In order to identify the problems and dilemmas of decision-making, in addition to theoretical studies, the opinions of professors particularly advisors and counseling professors were used, and after identification thereof, a questionnaire including 10 main factors and 39 subfactors were designed as paired comparisons. After approval of questionnaire validity of questionnaire, upon obtaining the comments of professors and experts, 21 questionnaires distributed among skilled deputies and experts of organization. The collected data were analyzed by means of hierarchic analysis technique and prioritized. According to the research results, the elements including applying the personal opinion in decision-making and excessive rely on individual experiences, unwillingness to the future and tendency to early results and unwillingness to making decision are more significant and in fact there factors form the major problems of decision makers in the organization

A new Bi– level production-routing-inventory model for a medicine supply chain under uncertainty

This research presents a new bi-level bi-objective production-routing-inventory model for a medi-cine supply chain. In this case, the production is executed by multi-separated producers in a multi-production line for different kinds of medicines which will be saved in stores for delivering to cus-tomers. The capacitated vehicle routing problem is considered in designing a distribution system from stores to customers. The goal of this model is to make a suitable trade-off between the customer satisfaction and the budget cost. This problem has been formulated in a bi-level form where the first objective function is the minimization of the budget during the scheduled time and the second one is the minimization of the shortage amount associated with the lost sale of medicine demands delivering to drug stores. Uncertainty is considered as a nature of the main parameters of the problem. Then the robust approach was used to handle the associated uncertainty of related parameters and the resulted problem is solved by Benders decomposition algorithm. The results indi-cate that the model make an improvement in medicine supply chain

Evaluation of an electronic nose system for characterization of pomegranate varieties

The electronic nose (e-nose) would simulate the human sense (smell) to identify and realize the complex aromas by employing a chemical sensors array. One of the most common sensors used in electronic nose systems are metal oxide semiconductor (MOS) sensors. In this research, a low cost e-nose system based on six metal oxide semi-conductor (MOS) sensors as a non-destructive instrument for recognition pomegranate varieties is investigated. Principal component analysis (PCA) and linear discriminant analysis (LDA) techniques are used for this purpose. The proposed e-nose has a capability of demonstrating a clear difference in aroma fingerprint of pomegranate by PCA and LDA analysis. Using LDA analysis, it is possible to identify and to categorize the difference between pomegranate varieties, and based on the results, the classification accuracy of 95.2% was obtained. Sensor array capabilities for classification of pomegranate varieties using loading analysis were investigated too. Results showed high ability of e-nose for distinguishing between the varieties of pomegranates

Development and application of a new low cost electronic nose for the ripeness monitoring of banana using computational techniques (PCA, LDA, SIMCA, and SVM)

Se ha estudiado la posible aplicación de una nariz electrónica basada en semiconductores de óxido metálico (e-nariz) como un instrumento que no sea destructivo para el seguimiento del cambio en la producción de volátiles de plátano durante el proceso de maduración. La propuesta de e-nariz no necesita ningún equipo de laboratorio avanzado o caro y resultó ser fiable en la grabación de las diferencias significativas entre las etapas de maduración. El Análisis de Componentes Principales (PCA), Análisis Discriminante Lineal (LDA), Modelado Suave Independiente de las Analogías de Clases (SIMCA) y Máquinas Soporte de Vectores (SVM) son técnicas utilizadas para este propósito. Los resultados mostraron que la dirección de la e-nariz distingue entre las diferentes etapas de maduración. La nariz electrónica fue capaz de detectar una clara diferencia en la huella digital de aroma de plátano cuando se utiliza el análisis de SVM en comparación con PCA o LDA y SIMCA. Utilizando el análisis de SVM, era posible diferenciar y clasificar las diferentes etapas de maduración de plátanos, y este método fue capaz de clasificar el 98,66% del total de muestras en su grupo respectivo. Las capacidades matrices de sensores en la clasificación de etapas de maduración usan el análisis de la carga y la SVM y SIMCA También se ha visto que conduce a desarrollar un sistema de e-nariz específico mediante la aplicación de los sensores más eficaces y a ignorar los sensores redundantesPotential application of a metal oxide semiconductor based electronic nose (e-nose) as a non-destructive instrument for monitoring the change in volatile production of banana during the ripening process was studied. The proposed e-nose does not need any advanced or expensive laboratory equipment and proved to be reliable in recording meaning¬ful differences between ripening stages. Principal Component Analysis (PCA), Linear Discriminant Analysis (LDA), Soft Independent Modelling of Class Analogy (SIMCA) and Support Vector Machines (SVM) techniques were used for this purpose. Results showed that the proposed e-nose can distinguish between different ripening stages. The e-nose was able to detect a clear difference in the aroma fingerprint of banana when using SVM analysis compared with PCA and LDA, SIMCA analysis. Using SVM analysis, it was possible to differentiate and to classify the different banana ripening stages, and this method was able to classify 98.66% of the total samples in each respective group. Sensor array capabilities in the classification of ripening stages using loading analysis and SVM and SIMCA were also investigated, which leads to develop the application of a specific e-nose system by applying the most effective sensors or ignoring the redundant sensors.peerReviewe

Daubechies wavelets as a basis set for density functional pseudopotential calculations

Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. We describe in detail how this basis set can be used to obtain a highly efficient and accurate method for density functional electronic structure calculations. An implementation of this method is available in the ABINIT free software package. This code shows high systematic convergence properties, very good performances and an excellent efficiency for parallel calculations.Comment: 15 pages, 11 figure

Diabetic Retinopathy and Laser Therapy in Rats: A Protein-Protein Interaction Network Analysis

Introduction: Diabetic retinopathy (DR) is a serious microvascular complication of diabetes which can cause vision loss or blindness ultimately. Non enzymatic glycation of proteins leads to advanced glycation end products (AGEs) in DR. Since laser therapy is a well-established method, in this study, protein-protein interaction (PPI) network is applied for protein targets in DR disease in rats treated by laser.Methods: In this study, we focused on articles that investigated and compared the proteome profiles of DR rats with healthy control and also DR rats before and after laser therapy. The networks of related differentially expressed proteins were explored using Cytoscape version 3.3.0, the PPI analysis methods and ClueGO.Results: Analysis of PPI network of 37 related proteins to DR rats including 108 nodes, introduced 10 hub-bottleneck proteins and 5 concerned biochemical pathways. On the other hand, PPI analysis of related proteins to DR rats before and after laser therapy corresponded to 33 proteins and 2 biological pathways.Discussion: Centrality and cluster screening identified hub-bottelneck genes, including Aldoa, HSPD1, Pgam2, Mapk3, SLC2A4, Ctnnb1, Ywhab, HSPA8, GAPDH and Actb for DR rats versus healthy control and ENO1, Aldoa, GAPDH for DR samples after laser therapy.Conclusion: Gene expression analysis of the DR samples treated via laser therapy provides a molecular evidence in support of the therapeutic effect of laser