Monte Carlo algorithm based on internal bridging moves for the atomistic simulation of thiophene oligomers and polymers

We introduce a powerful Monte Carlo (MC) algorithm for the atomistic simulation of bulk models of oligo- and poly-thiophenes by redesigning MC moves originally developed for considerably simpler polymer structures and architectures, such as linear and branched polyethylene, to account for the ring structure of the thiophene monomer. Elementary MC moves implemented include bias reptation of an end thiophene ring, flip of an internal thiophene ring, rotation of an end thiophene ring, concerted rotation of three thiophene rings, rigid translation of an entire molecule, rotation of an entire molecule and volume fluctuation. In the implementation of all moves we assume that thiophene ring atoms remain rigid and strictly co-planar; on the other hand, inter-ring torsion and bond bending angles remain fully flexible subject to suitable potential energy functions. Test simulations with the new algorithm of an important thiophene oligomer, {\alpha}-sexithiophene ({\alpha}-6T), at a high enough temperature (above its isotropic-to-nematic phase transition) using a new united atom model specifically developed for the purpose of this work provide predictions for the volumetric, conformational and structural properties that are remarkably close to those obtained from detailed atomistic Molecular Dynamics (MD) simulations using an all-atom model. The new algorithm is particularly promising for exploring the rich (and largely unexplored) phase behavior and nanoscale ordering of very long (also more complex) thiophene-based polymers which cannot be addressed by conventional MD methods due to the extremely long relaxation times characterizing chain dynamics in these systems

Kepuasan Kerja Ditinjau dari Komunikasi Interpersonal dan Budaya Organisasi

This research were aimed to find out the relationship between the interpersonal communication and organizational culture with the job satisfaction, the relationship between the interpersonal communication with the job satisfaction and the relationship between organizational culture with the job satisfaction of lecturer at Universitas Sarjanawita Tamansiswa Yogyakarta.The data were collected by using job satisfaction scales, interpersonal communication scales and organizational culture scales. The research was conducted at the Universitas Sarjanawita Tamansiswa Yogyakarta. The total number of the subjects were 58 that meet the criteria as a research subject.Data were analyzed by using multiple regression analysis and partial correlation analysis, by using SPSS version 17.0 statistical program as a tool. Theresult regression analysis showed : a) There were correlation between the interpersonal communication and the organizational culture with the job satisfaction. The result showed R=0,638 and Adjusted R Square (R²)=0,406, b) there were correlation positively between the interpersonal communication with job satisfaction. The result showed R partial=0,544 (p=0,000) and effective contribution=29,6% and c) there were correlation positively between organizational culture with job satisfaction. The result showed R partial=0,505 (p=0,000) and effective contribution=25,5%

Evaluating collapse fragility curves for existing buildings retrofitted using seismic isolation

Few studies have investigated so far the collapse capacity of buildings with base-isolation. In such studies, preliminary considerations have been drawn based on a number of assumptions regarding: (i) the methodology used for assessing the collapse capacity, (ii) the collapse conditions and failure modes assumed for both superstructure and isolation system, and (iii) the numerical modeling assumptions. The main results pointed out that the collapse conditions of base-isolated buildings may occur for intensity levels slightly higher than those associated with the design earthquake. In this paper, further developments are made through the use of enhanced models for the description of the behavior of a rubber-based isolation system and the assumption of more rational collapse conditions. Collapse fragility functions, in terms of mean and dispersion values, are proposed for two archetypes representative of existing buildings retrofitted using the seismic isolation technique. The collapse margin ratio (median collapse capacity Sa, C, namely the spectral acceleration associated to a probability of exceedance equal to 50%, divided by the design spectral acceleration at the collapse prevention limit state) has been evaluated for each examined case-study. Values ranging from 1.10 to 1.45 were found

Hubungan antara Konsep Diri dengan Kecenderungan Gaya Hidup Hedonisme pada Mahasiswi Psikologi Ust YOGYAKARTA

This study aims to determine the relationship between self-concept and lifestyle trends hedonism student of Psychology, University of SarjanawiyataTamansiswaYogyakart. The hypothesis of this study is that there are ties between the negative self-concept and lifestyle of hedonism on a college student.The subjects were female students of UST Psychology Yogyakarta, 18-22 years old, female, amounting to 87 people. Measuring instrument used was a self-concept scale and the scale of the lifestyle of hedonism. Analysis of data using Product Moment correlation with SPSS statistics program version 17.0 for Windows.Based on the analysis Product Moment correlation coefficient between the variables of self-concept and lifestyle trends hedonism is -0.382 with a significance level of P = 0.000 (p <0.05). This shows that the hypothesis that there is a negative relationship between self-concept and lifestyle of hedonism in coed acceptable. This means that the lower the self-concept, the higher the tendency of hedonistic lifestyle, otherwise the higher the self-concept, the lower the tendency of hedonism lifestyle

Hubungan antara Brand Image dengan Pengambilan Keputusan Memilih Prodi Psikologi Ust YOGYAKARTA

The purpose of this study was to determine the relationship between brand image and making the decision of choosing Departement. Subjects in this study were students Departement UST Psychology Yogyakarta. The sampling technique was purposive sampling. The method of analysis used in this study is from Karl Pearson Product Moment.The results of the analysis of decision-making variable data with variable pick Faculty brand image in showing the value of r = 0,619 with significant level p = 0,000 ( p < 0,05). Based on the results of correlation can be stated that there is a significant positive relationship between brand image by selecting the decision-making department of psychology UST Yogyakarta. Correlation test test results showed that the variables of brand image to decision choosing faculty has determinant coefficient of 0,383. Means variable brand image in contributing effectively to decision making choosing Departement by 38,3 %, while the remaining 61,7 % is influenced by other factors such as external factors which consist of prince and promotion or marketing and internal factors consist of motivation to decision making and attitudes towards decision making

Novel perspectives in redox biology and pathophysiology of failing myocytes: modulation of the intramyocardial redox milieu for therapeutic interventions - A review article from the Working Group of Cardiac Cell Biology, Italian Society of Cardiology

The prevalence of heart failure (HF) is still increasing worldwide, with enormous human, social, and economic costs, in spite of huge efforts in understanding pathogeneticmechanisms and in developing effective therapies that have transformed this syndrome into a chronic disease. Myocardial redox imbalance is a hallmark of this syndrome, since excessive reactive oxygen and nitrogen species can behave as signaling molecules in the pathogenesis of hypertrophy and heart failure, leading to dysregulation of cellular calcium handling, of the contractile machinery, of myocardial energetics and metabolism, and of extracellular matrix deposition. Recently, following new interesting advances in understanding myocardial ROS and RNS signaling pathways, new promising therapeutical approaches with antioxidant properties are being developed, keeping in mind that scavenging ROS and RNS tout court is detrimental as well, since these molecules also play a role in physiological myocardial homeostasis

Motivasi Membeli Produk Pemutih Wajah pada Remaja Perempuan

The purpose of this study is to determine the relationship of self-concept and motivation to buy whitening products among girls.Subjects in this study were young woman using cosmetic whitening facial at the University Sarjanawiyata Tamansiswa Yogyakarta. The sampling technique was purposive sampling with the Product Moment Correlation analysis method.The results of the self-concept of variable data with the motivation to buy whitening products shows the value of (r) 0.725 with P = 0.000 (P <0.01). Based on the results of the analysis can be stated that the hypothesis is accepted. This means that self control variables contribute effectively to the motivation to buy whitening products by 52.5% and 47.5%. Influenced by other factors