Search results for: molecular weight distribution

Authors: Ashraf Osman

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Effective deployable bridges that are characterized by an increased capacity to weight ratio are recently needed for post-disaster rapid mobility and military operations. In deployable bridging, replacing metals as the fabricating material with advanced composite laminates as lighter alternatives with higher strength is highly advantageous. This article presents a hierarchical optimization strategy of a composite bridge treadway considering maximum strength design and bridge weight minimization. Shape optimization of a generic deployable bridge beam cross-section is performed to achieve better stress distribution over the bridge treadway hull. The developed cross-section weight is minimized up to reserving the margins of safety of the deployable bridging code provisions. Hence, the strength of composite bridge plates is maximized through varying the plies orientation. Different loading cases are considered of a tracked vehicle patch load. The orthotropic plate properties of a composite sandwich core are used to simulate the bridge deck structural behavior. Whereas, the failure analysis is conducted using Tsai-Wu failure criterion. The naturally inspired particle swarm optimization technique is used in this study. The proposed technique efficiently reduced the weight to capacity ratio of the developed bridge beam.

Keywords: CFRP deployable bridges, disaster relief, military bridging, optimization of composites, particle swarm optimization

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Authors: Rajandeep Kaur, Rajeev Gupta

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Background: Chronic myeloid leukemia (CML) is the most common leukaemia in India. The annual incidence of chronic myeloid leukemia in India was originally reported to be 0.8 to 2.2 per 1,00,000 population. CML is a clonal disorder that is usually easily diagnosed because the leukemic cells of more than 95% of patients have a distinctive cytogenetic abnormality, the Philadelphia chromosome (Ph1). The approval of tyrosine kinase inhibitors (TKIs), which target BCR-ABL1 kinase activity, has significantly reduced the mortality rate associated with chronic myeloid leukemia (CML) and revolutionized treatment. Material and Methods: 80 diagnosed cases of CML were taken. Investigations were done. Bone marrow and molecular studies were also done and with EUTOS, patients were stratified into low and high-risk groups and then treatment with Imatinib was given to all patients and the molecular response was evaluated at 6 months and 12 months follow up with BCR-ABL by RT-PCR quantitative assay. Results: In the study population, out of 80 patients in the study population, 40 were females and 40 were males, with M: F is 1:1. Out of total 80 patients’ maximum patients (54) were in 31-60 years age group. Our study showed a most common symptom of presentation is abdominal discomfort followed by fever. Out of the total 80 patients, 25 (31.3%) patients had high EUTOS scores and 55 (68.8%) patients had low EUTOS scores. On 6 months follow up 36.3% of patients had Complete Molecular Response, 16.3% of patients had Major Molecular Response and 47.5% of patients had No Molecular Response but on 12 months follow up 71.3% of patients had Complete Molecular Response, 16.25% of patients had Major Molecular Response and 12.5% patients had No Molecular Response. Conclusion: In this study, we found a significant correlation between EUTOS score and Molecular response at 6 months and 12 months follow up after Imatinib therapy.

Keywords: chronic myeloid leukemia, European treatment and outcome study score, hematological response, molecular response, tyrosine kinase inhibitor

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Authors: Qiuhao Chang, Liangliang Huang, Xingru Wu

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In the United States, over 90% of the roads are paved with asphalt. The aging of asphalt is the most serious problem that causes the deterioration of asphalt pavement. Waste cooking oils (WCOs) have been found they can restore the properties of aged asphalt and promote the reuse of aged asphalt pavement. In our previous study, it was found the optimal WCO concentration to restore the aged asphalt sample should be in the range of 10~15 wt% of the aged asphalt sample. After the WCO concentration exceeds 15 wt%, as the WCO concentration increases, some important properties of the asphalt sample can be weakened by the addition of WCO, such as cohesion energy density, surface free energy density, bulk modulus, shear modulus, etc. However, maximizing the utilization of WCO can create environmental and economic benefits. Therefore, in this study, a new idea about using the waste polymer is another additive to restore the WCO modified asphalt that contains a high concentration of WCO (15-25 wt%) is proposed, which has never been reported before. In this way, both waste polymer and WCO can be utilized. The molecular dynamics simulation is used to study the effect of waste polymer on properties of WCO modified asphalt and understand the corresponding mechanism at the molecular level. The radial distribution function, self-diffusion, cohesion energy density, surface free energy density, bulk modulus, shear modulus, adhesion energy between asphalt and aggregate are analyzed to validate the feasibility of combining the waste polymer and WCO to restore the aged asphalt. Finally, the optimal concentration of waste polymer and WCO are determined.

Keywords: reclaim aged asphalt pavement, waste cooking oil, waste polymer, molecular dynamics simulation

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Authors: Muhammad Naeem, Abdus Salam, Sumera Yasmin, Abir Ishtiaq

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In the present study, eighty-three wild Oreochromis aureus of different body size ranging 5.3-14.6 cm in total length were collected from the River Chenab, District Muzzafer Garh, Pakistan to investigate the parameters of length –weight, length-length relationships and condition factor in relation to size. Each fish was measured and weighed on arrival at laboratory. Log transformed regressions were used to test the allometric growth. Length-weight relationship was found highly significant (r = 0.964; P < 0.01). The values of exponent “ b” in Length–weight regression (W=aL^b), deviated from 3, showing isometric growth (b = 2.75). Results for LLRs indicated that these are highly correlated (P < 0.001). Condition factor (K) found constant with increasing body weight, however, showed negative influence with increasing total length.

Keywords: lenght-weight, Oreochromis aureus, morphometric study

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Authors: Nayeli Camacho, Fernanda Lara-Perez, Carolina Ortega-Portilla, Diego G. Espinosa-Arbelaez, Juan M. Alvarado-Orozco, Guillermo C. Mondragon-Rodriguez

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Ultra-high molecular weight polyethylene (UHMWPE) has been the gold standard material for total knee replacements for almost five decades. Wear damage to UHMWPE articulating surface is inevitable due to the natural sliding and rolling movements of the knee. This generates a considerable amount of wear debris, which results in mechanical instability of the joint, reduces joint mobility, increases pain with detrimental biologic responses, and causes component loosening. The presence of wear particles has been closely related to adverse reactions in the knee joint surrounding tissue, especially for particles in the range of 0.3 to 2 μm. Carbon-based materials possess excellent mechanical properties and have shown great promise in tribological applications. In this study, diamond-like carbon coatings (DLC) and carbon nanotubes (CNTs) were used to decrease the wear rate of ultra-high molecular weight polyethylene. A titanium doped DLC (Ti-DLC) was deposited by magnetron sputtering on stainless steel precision spheres while CNTs were used as a second phase reinforcement in UHMWPE at a concentration of 1.25 wt.%. A comparative tribological analysis of the wear of UHMWPE and UHMWPE-CNTs with a stainless steel counterpart with and without Ti-DLC coating is presented. The experimental wear testing was performed on a pin-on-disc tribometer under dry conditions, using a reciprocating movement with a load of 1 N at a frequency of 2 Hz for 100,000 and 200,000 cycles. The wear tracks were analyzed with high-resolution scanning electron microscopy to determine wear modes and observe the size and shape of the wear debris. Furthermore, profilometry was used to study the depth of the wear tracks and to map the wear of the articulating surface. The wear tracks at 100,000 and 200,000 cycles on all samples were relatively shallow, and they were in the range of average roughness. It was observed that the Ti-DLC coating decreases the mass loss in the UHMWPE and the depth of the wear track. The combination of both carbon-based materials decreased the material loss compared to the system of stainless steel and UHMWPE. Burnishing of the surface was the predominant wear mode observed with all the systems, more subtle for the systems with Ti-DLC coatings. Meanwhile, in the system composed of stainless steel-UHMWPE, the intrinsic surface roughness of the material was completely replaced by the wear tracks.

Keywords: CNT reinforcement, self-lubricating materials, Ti-DLC, UHMWPE tribological performance

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Authors: Mahsa Fathollahzadeh

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The quick advancement of nanotechnology necessitates the creation of innovative theoretical approaches to elucidate complex experimental findings and forecast novel capabilities of nanodevices. Therefore, over the past ten years, a difficult task in quantum chemistry has been comprehending electron and spin transport in molecular devices. This thorough evaluation presents a comprehensive overview of current research and its status in the field of molecular electronics, emphasizing the theoretical applications to various device types and including a brief introduction to theoretical methods and their practical implementation plan. The subject matter includes a variety of molecular mechanisms like molecular cables, diodes, transistors, electrical and visual switches, nano detectors, magnetic valve gadgets, inverse electrical resistance gadgets, and electron tunneling exploration. The text discusses both the constraints of the method presented and the potential strategies to address them, with a total of 183 references.

Keywords: chemistry, nanotechnology, quantum, molecule, spin

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Authors: Alexandru George Vaduva, Adriana Vlad, Bogdan Badea

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In this research, we conduct a Monte Carlo analysis on a two-dimensional χ2 test, which is used to determine the minimum distance required for independent sampling in the context of chaotic signals. We investigate the impact of transforming initial data sets from any probability distribution to new signals with a uniform distribution using the Spearman rank correlation on the χ2 test. This transformation removes the randomness of the data pairs, and as a result, the observed distribution of χ2 test values differs from the expected distribution. We propose a solution to this problem and evaluate it using another chaotic signal.

Keywords: chaotic signals, logistic map, Pearson’s test, Chi Square test, bivariate distribution, statistical independence

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Authors: A. A. Ahmadi, A. R. Pishevar, M. Nili

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As the test gas in a gun tunnel is non-isentropically compressed and heated by a light weight piston. Here, first consideration is the optimum piston weight. Although various aspects of the influence of piston weight on gun tunnel performance have been studied, it is not possible to decide from the existing literature what piston weight is required for optimum performance in various conditions. The technique whereby the piston is rapidly brought to rest at the end of the gun tunnel barrel, and the resulted peak pressure is equal in magnitude to the final equilibrium pressure, is called the equilibrium piston technique. The equilibrium piston technique was developed to estimate the equilibrium piston mass; but this technique cannot give an appropriate estimate for the optimum piston weight. In the present work, a gun tunnel with diameter of 3 in. is described and its performance is investigated numerically to obtain the effect of piston and its weight. Numerical results in the present work are in very good agreement with experimental results. Significant influence of the existence of a piston is shown by comparing the gun tunnel results with results of a conventional shock tunnel in the same dimension and same initial condition. In gun tunnel, an increase of around 250% in running time is gained relative to shock tunnel. Also, Numerical results show that equilibrium piston technique is not a good way to estimate suitable piston weight and there will be a lighter piston which can increase running time of the gun tunnel around 60%.

Keywords: gun tunnel, hypersonic flow, piston, shock tunnel

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Authors: Samir Al-Zobaidi

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This study attempts to understand the effect of different UV irradiation methods on the intercalation of LDPE/MMT nanocomposites, and its molecular behavior at certain isothermal crystallization temperature. Three different methods of UV exposure were employed using single composition of LDPE/MMT nanocomposites. All samples were annealed for 5 hours at a crystallization temperature of 100°C. The crystallization temperature was chosen to be at large supercooling temperature to ensure quick and complete crystallization. The raw material of LDPE consisted of two stable monoclinic and orthorhombic phases according to XRD results. The thermal behavior of both phases acted differently when UV exposure method was changed. The monoclinic phase was more dependent on the method used compared to the orthorhombic phase. The intercalation of clay, as well as, the non-isothermal crystallization temperature, has also shown a clear dependency on the type of UV exposure. A third phase that is thermally less stable was also observed. Its respond to UV irradiation was greater since it contains low molecular weight entities which make it more vulnerable to any UV exposure.

Keywords: LDPE/MMt nanocomposites, crystallization, UV irradiation, intercalation

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Authors: Zahira Belkacemi

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One of the most important tools in conservation biology is information on the geographic distribution of species and the variables determining those patterns. In this study, we used maximum-entropy niche modeling (Maxent) to predict the current and future distribution of Anthus pratensis using climatic variables. The results showed that the species would not be highly affected by the climate change in shifting its distribution; however, the results of this study should be improved by taking into account other predictors, and that the NATURA 2000 protected sites will be efficient at 42% in protecting the species.

Keywords: anthus pratensis, climate change, Europe, species distribution model

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Authors: Sharon N. Nuñal, May Flor S. Muegue, Nizzy Hope N. Cartago, Raymund B. Parcon, Sheina B. Logronio

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The antioxidant and anti-inflammatory potentials of Perna Viridis, Modiolus philippinarum, and Mytella charruana found in the Philippines were assessed. Mussel protein samples were hydrolyzed using trypsin, maturase, alcalase and pepsin at 1% and 2% concentrations and then fractionated through membrane filtration (<10 kDa and <30 kDa). Antioxidant assays showed that pepsin hydrolysate at 2% enzyme concentration exhibited the maximum activities for both 2,2-Diphenyl-1-picrylhydrazyl (DPPH) Radical Scavenging Activity (155-176 µM TE/mg protein) and 2,2-azinobis-(3-ethylbenzthiazoline-6-sulfonic acid) (ABTS) radical scavenging (67-68 µM TE/mg protein) assays while trypsin hydrolysate dominated the Ferric Reducing Antioxidant Power (FRAP) for the three mussel species. Lower molecular weight peptide fractions at <10 kDa exhibited better antioxidant activities than the higher molecular weight fractions. The anti-inflammatory activities of M. philippinarum and M. charruana showed comparable protein denaturation inhibition potentials with the highest in P. Viridis samples (98.93%). The 5-Lipoxygenase (5-LOX) inhibitory activities of mussel samples showed no significant difference with inhibition exceeding 70%. P. Viridis demonstrated the highest inhibition against Cyclooxygenase-2 (COX-2) at 56.19%, while the rest showed comparable activities. This study showed that the three mussel species are potential sources of bioactive peptides and lipids with antioxidant and anti-inflammatory properties.

Keywords: anti-inflammatory, antioxidant, bioactive properties, mussel

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Authors: Abdisalam Hassan Muse, Samuel Mwalili, Oscar Ngesa

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A generalized log-logistic distribution with variable shapes of the hazard rate was introduced and studied, extending the log-logistic distribution by adding an extra parameter to the classical distribution, leading to greater flexibility in analysing and modeling various data types. The proposed distribution has a large number of well-known lifetime special sub-models such as; Weibull, log-logistic, exponential, and Burr XII distributions. Its basic mathematical and statistical properties were derived. The method of maximum likelihood was adopted for estimating the unknown parameters of the proposed distribution, and a Monte Carlo simulation study is carried out to assess the behavior of the estimators. The importance of this distribution is that its tendency to model both monotone (increasing and decreasing) and non-monotone (unimodal and bathtub shape) or reversed “bathtub” shape hazard rate functions which are quite common in survival and reliability data analysis. Furthermore, the flexibility and usefulness of the proposed distribution are illustrated in a real-life data set and compared to its sub-models; Weibull, log-logistic, and BurrXII distributions and other parametric survival distributions with 3-parmaeters; like the exponentiated Weibull distribution, the 3-parameter lognormal distribution, the 3- parameter gamma distribution, the 3-parameter Weibull distribution, and the 3-parameter log-logistic (also known as shifted log-logistic) distribution. The proposed distribution provided a better fit than all of the competitive distributions based on the goodness-of-fit tests, the log-likelihood, and information criterion values. Finally, Bayesian analysis and performance of Gibbs sampling for the data set are also carried out.

Keywords: hazard rate function, log-logistic distribution, maximum likelihood estimation, generalized log-logistic distribution, survival data, Monte Carlo simulation

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Authors: Sanja O. Podunavac-Kuzmanović, Lidija R. Jevrić, Strahinja Z. Kovačević

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Benzimidazoles are a group of compounds with significant antibacterial, antifungal and anticancer activity. The studied compounds consist of the main benzimidazole structure with different combinations of substituens. This study is based on the two-dimensional and three-dimensional molecular modeling and calculation of molecular descriptors (physicochemical and lipophilicity descriptors) of structurally diverse benzimidazoles. Molecular modeling was carried out by using ChemBio3D Ultra version 14.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The obtained set of molecular descriptors was used in principal component analysis (PCA) of possible similarities and dissimilarities among the studied derivatives. After the molecular modeling, the quantitative structure-property relationship (QSPR) analysis was applied in order to get the mathematical models which can be used in prediction of pKb values of structurally similar benzimidazoles. The obtained models are based on statistically valid multiple linear regression (MLR) equations. The calculated cross-validation parameters indicate the high prediction ability of the established QSPR models. This study is financially supported by COST action CM1306 and the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina.

Keywords: benzimidazoles, chemometrics, molecular modeling, molecular descriptors, QSPR

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Authors: El Hassan Abba, Touria Hachi, Mhamed Khaffou, Nezha El Adel, Abdelkhalek Zraouti, Hassan ElIdrissi

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The present study has the overall objective of studying the effect of garlic and Argan oil on the growth of Rainbow trout (Oncorhynchus mykiss) fingerlings at the Ras El Ma (Azrou) salmon farming station during the 2023 production period. The fingerlings were distributed in seven tanks at a rate of 1000 per lot. The first control tank (B0) received only the feed without additives. Tanks B1, B2, B3, and B4 received garlic as a feed additive at a rate of 1%, 1.5%, 2% and 2.5% respectively. The fingerlings in tanks B5 and B6, in addition to 2.5% garlic, received 5 and 10ml argon oil, respectively. During this two-month experiment, the weight growth of the fingerlings and the physico-chemical parameters of the water that are favorable for fry rearing (hydrogen potential, temperature, dissolved oxygen, and electrical conductivity) were monitored. The weight growth of fingerlings receiving garlic was positive (mean weight: 4.95g, 5.43g, 5.13g, and 5.06g) compared with control fingerlings (mean weight: 3.88g). The maximum average weight was obtained with 1.5% garlic (average weight: 5.43g). The addition of 5 and 10ml of argon oil to B5 and B6 resulted in a slight increase in weight for the B5 fingerlings (5.37g) compared with the B4 control fingerlings (mean weight: 5.06g) but a minor decrease for the B6 batch (4.73g). The experimental results showed that the use of these feed additives had a positive effect on growth and yield, regardless of the quantities used.

Keywords: Oncorhychus mykiss, fry, feed additive, garlic, argon oil, weight growth

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Authors: Farzad Shidfar, Najmeh Rostami, Ziaodin Mazhari, Fatemeh Hosseini Baharanchi

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Background and Aim: The rate of failure to maintain a reduced weight has been increased. By definition, people who regain about one-third to two-thirds of their lost weight after one year from the end of the dietary treatment and return all the lost weight after 5 years it is called weight regain. This study was performed to find the causes of weight regain and its relationship with biochemical and psychological factors. Materials and Methods: This cross-sectional study was performed by reviewing the files of people who followed the dietary treatment in 1397-1398.seventy-three persons was in the weight regain group, and seventy-three people were in the weight maintenance group. Psychological factors such as depression, anxiety, quality of life, physical activity, and dietary frequency were assessed through a questionnaire, and biochemical factors such as serum insulin and fasting blood sugar were measured. The mean basal energy in the weight regain group was significantly higher than the weight maintenance group (p = 0.004). There was no significant difference between the two groups in terms of food intake and inflammatory index of food. There was no significant difference between the two groups in terms of food intake and inflammatory index of food. Mean serum insulin concentration (p = 0.023), mean fasting blood sugar (p = 0.04) and insulin resistance (p = 0.013) in the weight regain group were higher than the weight maintenance group. The weight maintenance group showed higher insulin sensitivity than the weight regain group (p = 0.005). There was no significant difference between the two groups in terms of psychological indicators. Conclusion: The only body mass index after one year from the end of the treatment period, insulin sensitivity, serum insulin concentration, fasting blood sugar, insulin resistance, selenium intake, and basal energy expenditure Specific and significant with weight regain. However, the significance of insulin resistance, basal energy expenditure, and body mass index after one year from the end of the treatment period was higher than other variables in the weight regain group.

Keywords: body weight maintenance, weight regain, insulin resistance, insulin sensitivity

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Authors: M. Rose Ntsewa, P. E. Dlamini, V. E. Mbanjwa, R. Chauke

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Land-use change from undisturbed forest to tea plantation may lead to accumulation or loss of soil organic carbon (SOC). So far, the factors controlling the vertical distribution of SOC under the long-term establishment of tea plantation remain poorly understood, especially in oxisols. In this study, we quantified the vertical distribution of SOC under tea plantation compared to adjacent undisturbed forest Oxisols sited at different topographic positions and also determined controlling edaphic factors. SOC was greater in the 30-year-old tea plantation compared to undisturbed forest oxisols and declined with depth across all topographic positions. Most of the SOC was found in the downslope position due to erosion and deposition. In the topsoil, SOC was positively correlated with heavy metals; manganese (r=0.62-0.83; P<0.05) and copper (r=0.45-0.69), effective cation exchange capacity (ECEC) (r=0.72) and mean weight diameter (MWD) (r=0.72-0.73), while in the subsoil SOC was positively correlated with copper (r=0.89-0.92) and zinc (r=0.86), ECEC (r=0.56-0.69) and MWD (r=0.48). These relationships suggest that SOC in the tea plantation, oxisols is chemically stabilized via complexation with heavy metals, and physically stabilized by soil aggregates.

Keywords: oxisols, tea plantation, topography, undisturbed forest

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Authors: Seyedamir Makinejadsanij

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One of the most important factors in the production of quality steel is to know the exact weight of steel in the steelmaking area. In this study, a calculation method is presented to estimate the exact weight of the melt as well as the objects transported by the overhead crane. Iran Alloy Steel Company's steelmaking area has three 90-ton cranes, which are responsible for transferring the ladles and ladle caps between 34 areas in the melt shop. Each crane is equipped with a Disomat Tersus weighing system that calculates and displays real-time weight. The moving object has a variable weight due to swinging, and the weighing system has an error of about +-5%. This means that when the object is moving by a crane, which weighs about 80 tons, the device (Disomat Tersus system) calculates about 4 tons more or 4 tons less, and this is the biggest problem in calculating a real weight. The k-means algorithm is an unsupervised clustering method that was used here. The best result was obtained by considering 3 centers. Compared to the normal average(one) or two, four, five, and six centers, the best answer is with 3 centers, which is logically due to the elimination of noise above and below the real weight. Every day, the standard weight is moved with working cranes to test and calibrate cranes. The results are shown that the accuracy is about 40 kilos per 60 tons (standard weight). As a result, with this method, the accuracy of moving weight is calculated as 99.95%. K-means is used to calculate the exact mean of objects. The stopping criterion of the algorithm is also the number of 1000 repetitions or not moving the points between the clusters. As a result of the implementation of this system, the crane operator does not stop while moving objects and continues his activity regardless of weight calculations. Also, production speed increased, and human error decreased.

Keywords: k-means, overhead crane, melt weight, weight estimation, swing problem

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Authors: A. Amar

Abstract:

A new model, namely the crystal model, has been modified to calculate the radius and density distribution of light nuclei up to ⁸Be. The crystal model has been modified according to solid-state physics, which uses the analogy between nucleon distribution and atoms distribution in the crystal. The model has analytical analysis to calculate the radius where the density distribution of light nuclei has obtained from analogy of crystal lattice. The distribution of nucleons over crystal has been discussed in a general form. The equation that has been used to calculate binding energy was taken from the solid-state model of repulsive and attractive force. The numbers of the protons were taken to control repulsive force, where the atomic number was responsible for the attractive force. The parameter has been calculated from the crystal model was found to be proportional to the radius of the nucleus. The density distribution of light nuclei was taken as a summation of two clusters distribution as in ⁶Li=alpha+deuteron configuration. A test has been done on the data obtained for radius and density distribution using double folding for d+⁶,⁷Li with M3Y nucleon-nucleon interaction. Good agreement has been obtained for both the radius and density distribution of light nuclei. The model failed to calculate the radius of ⁹Be, so modifications should be done to overcome discrepancy.

Keywords: nuclear physics, nuclear lattice, study nucleus as crystal, light nuclei till to ⁸Be

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Authors: Jannes Quer, Amir Niknejad, Marcus Weber

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Computational Drug Design is often based on Molecular Dynamics simulations of molecular systems. Molecular Dynamics can be used to simulate, e.g., the binding and unbinding event of a small drug-like molecule with regard to the active site of an enzyme or a receptor. However, the time-scale of the overall binding event is many orders of magnitude longer than the time-scale of simulation. Thus, there is a need to speed-up molecular simulations. In order to speed up simulations, the molecular dynamics trajectories have to be ”steared” out of local minimizers of the potential energy surface – the so-called metastabilities – of the molecular system. Increasing the kinetic energy (temperature) is one possibility to accelerate simulated processes. However, with temperature the entropy of the molecular system increases, too. But this kind ”stearing” is not directed enough to stear the molecule out of the minimum toward the saddle point. In this article, we give a new mathematical idea, how a potential energy surface can be changed in such a way, that entropy is kept under control while the trajectories are still steared out of the metastabilities. In order to compute the unsteared transition behaviour based on a steared simulation, we propose to use extrapolation methods. In the end we mathematically show, that our method accelerates the simulations along the direction, in which the curvature of the potential energy surface changes the most, i.e., from local minimizers towards saddle points.

Keywords: extrapolation, Eyring-Kramers, metastability, multilevel sampling

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Authors: Muhammad Naeem, Amina Zubari, Abdus Salam, Summera Yasmeen, Syed Ali Ayub Bukhari, Abir Ishtiaq

Abstract:

In the present study, eighty three wild Oreochromis aureus of different body size ranging 5.3-14.6 cm in total length were collected from the River Chenab, District Muzzafer Garh, Pakistan to investigate the parameters of length –weight, length-length relationships and condition factor in relation to size. Each fish was measured and weighed on arrival at laboratory. Log transformed regressions were used to test the allometric growth. Length-weight relationship was found highly significant (r = 0.964; P < 0.01). The values of exponent “ b” in Length–weight regression (W=aLb), deviated from 3, showing isometric growth (b = 2.75). Results for LLRs indicated that these are highly correlated (P< 0.001). Condition factor (K) found constant with increasing body weight, however, showed negative influence with increasing total length.

Keywords: Oreochromis aureus, weight-length relationship, condition factor, predictive equations

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Authors: A. Azari, S. S. K. Seyyedi

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One of the unaddressed and open challenges in the nano-networking is the characteristics of noise. The previous analysis, however, has concentrated on end-to-end communication model with no separate modelings for propagation channel and noise. By considering a separate signal propagation and noise model, the design and implementation of an optimum receiver will be much easier. In this paper, we justify consideration of a separate additive Gaussian noise model of a nano-communication system based on the molecular communication channel for which are applicable for MSK and MOSK modulation schemes. The presented noise analysis is based on the Brownian motion process, and advection molecular statistics, where the received random signal has a probability density function whose mean is equal to the mean number of the received molecules. Finally, the justification of received signal magnitude being uncorrelated with additive non-stationary white noise is provided.

Keywords: molecular, noise, diffusion, channel

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Authors: Sukanya Devi Ramachandran, Vaishnavi Muralidharan, Kavya Chandrasekaran

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Polycaprolactone is polymer belonging to the polyester family that has noticeable characteristics of biodegradability and biocompatibility which is essential for medical applications. Polycaprolactone is produced by the ring opening polymerization of the monomer epsilon-Caprolactone (ε-CL) which is a closed ester, comprising of seven-membered ring. This process is normally catalysed by metallic components such as stannous octoate. It is difficult to remove the catalysts after the reaction, and they are also toxic to the human body. An alternate route of using enzymes as catalysts is being employed to reduce the toxicity. Lipase enzyme is a subclass of esterase that can easily attack the ester bonds of ε-CL. This research paper throws light on the extraction of lipase from germinating sunflower seeds and the activity of the biocatalyst in the polymerization of ε-CL. Germinating Sunflower seeds were crushed with fine sand in phosphate buffer of pH 6.5 into a fine paste which was centrifuged at 5000rpm for 10 minutes. The clear solution of the enzyme was tested for activity at various pH ranging from 5 to 7 and temperature ranging from 40oC to 70oC. The enzyme was active at pH6.0 and at 600C temperature. Polymerization of ε-CL was done using toluene as solvent with the catalysis of lipase enzyme, after which chloroform was added to terminate the reaction and was washed in cold methanol to obtain the polymer. The polymerization was done by varying the time from 72 hours to 6 days and tested for the molecular weight and the conversion of the monomer. The molecular weight obtained at 6 days is comparably higher. This method will be very effective, economical and eco-friendly to produce as the enzyme used can be regenerated as such at the end of the reaction and can be reused. The obtained polymers can be used for drug delivery and other medical applications.

Keywords: lipase, monomer, polycaprolactone, polymerization

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Authors: Phutthiwat Waiyawuththanapoom, Wannapong Waiyawuththanapoom, Pimploi Tirastittam

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Nowadays, it is a globalization era which social media plays an important role to the lifestyle as an information source, tools to connect people together and etc. This research is object to find out about the significant level of the social media as a distribution channel to the agriculture product of Thailand. In this research, the agriculture product is the Rice Berry which is the cross-bred unmilled rice producing dark violet grain, is a combination of Hom Nin Rice and Thai Jasmine/ Fragrant Rice 105. Rice Berry has a very high nutrition and nice aroma so the product is in the growth stage of the product cycle. The problem for the Rice Berry product in Thailand is the production and the distribution channel. This study is to confirm that the social media is another option as the distribution channel for the product which is not a mass production product. This will be the role model for the other niche market product to select the distribution channel.

Keywords: distribution, social media, rice berry, distribution channel

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Authors: Nahush Modak, Meena Pangarkar, Anand Pathak, Ankita Tamhane

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Background: Breast cancer is the prominent cause of cancer and mortality among women. This study was done to show the statistical analysis of a cohort of over 250 patients detected with breast cancer diagnosed by oncologists using Immunohistochemistry (IHC). IHC was performed by using ER; PR; HER2; Ki-67 antibodies. Materials and methods: Formalin fixed Paraffin embedded tissue samples were obtained by surgical manner and standard protocol was followed for fixation, grossing, tissue processing, embedding, cutting and IHC. The Ventana Benchmark XT machine was used for automated IHC of the samples. Antibodies used were supplied by F. Hoffmann-La Roche Ltd. Statistical analysis was performed by using SPSS for windows. Statistical tests performed were chi-squared test and Correlation tests with p<.01. The raw data was collected and provided by National Cancer Insitute, Jamtha, India. Result: Luminal B was the most prevailing molecular subtype of Breast cancer at our institute. Chi squared test of homogeneity was performed to find equality in distribution and Luminal B was the most prevalent molecular subtype. The worse prognostic indicator for breast cancer depends upon expression of Ki-67 and her2 protein in cancerous cells. Our study was done at p <.01 and significant dependence was observed. There exists no dependence of age on molecular subtype of breast cancer. Similarly, age is an independent variable while considering Ki-67 expression. Chi square test performed on Human epidermal growth factor receptor 2 (HER2) statuses of patients and strong dependence was observed in percentage of Ki-67 expression and Her2 (+/-) character which shows that, value of Ki depends upon Her2 expression in cancerous cells (p<.01). Surprisingly, dependence was observed in case of Ki-67 and Pr, at p <.01. This shows that Progesterone receptor proteins (PR) are over-expressed when there is an elevation in expression of Ki-67 protein. Conclusion: We conclude from that Luminal B is the most prevalent molecular subtype at National Cancer Institute, Jamtha, India. There was found no significant correlation between age and Ki-67 expression in any molecular subtype. And no dependence or correlation exists between patients’ age and molecular subtype. We also found that, when the diagnosis is Luminal A, out of the cohort of 257 patients, no patient shows >14% Ki-67 value. Statistically, extremely significant values were observed for dependence of PR+Her2- and PR-Her2+ scores on Ki-67 expression. (p<.01). Her2 is an important prognostic factor in breast cancer. Chi squared test for Her2 and Ki-67 shows that the expression of Ki depends upon Her2 statuses. Moreover, Ki-67 cannot be used as a standalone prognostic factor for determining breast cancer.

Keywords: breast cancer molecular subtypes , correlation, immunohistochemistry, Ki-67 and HR, statistical analysis

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Authors: Ji-Hyon Kil, Kew-Cheol Shim, Kyoung-Ae Park, Kyoungho Kim

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Ambrosia trifida L. is designated as invasive alien species by the Act on the Conservation and Use of Biodiversity by the Ministry of Environment, Korea. The purpose of present paper was to investigate the inhibitory effects of aqueous extracts of A.trifida on the development of root hairs of Triticum aestivum L., and Allium tuberosum Rottler ex Spreng and the electrophoretic protein patterns of their radicles. The development of root hairs was inhibited by increasing of aqueous extract concentrations. Through SDS-PAGE, the electrophoretic protein bands of extracted proteins from their radicles were appeared in controls, but protein bands of specific molecular weight disappeared or weakened in treatments. In conclusion, inhibitory effects of A. trifida made two receptor species changed morphologically, and at the molecular level in early growth stage.

Keywords: Ambrosia trifida L., invasive alien species, inhibitory effect, root hair, electrophoretic protein, radicle

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Authors: Amy Halseth, Kevin Shan, Kye Gilder, John Buse

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The study assessed the effect of prolonged-release naltrexone 32 mg/bupropion 360 mg (NB) on cardiovascular (CV) events in overweight/obese participants at elevated CV risk. Participants must lose ≥ 2% body weight at 16 wks, without a sustained increase in blood pressure, to continue drug. The study was terminated early after second interim analysis with 50% of all CV events. Data on CV endpoints has been published. Current analyses focus on weight change. Intent-to-treat (ITT) population (placebo [PBO] N=4450, NB N=4455) was 54.5% female, 83.5% white, mean age 61 yrs, mean BMI 37.3 kg/m2; 85.2% had type 2 diabetes, 32.1% had CV disease, 17.4% had both. At 52 wks, ITT-LOCF analysis showed greater least squares mean percent change in weight (LSM%ΔBW) with NB (-3.1%; 95% CI -4.8, -1.4) vs PBO (-0.3%; 95% CI -1.9, 1.4). Both groups demonstrated greater weight loss while on-treatment (NB [-7.3%], PBO [-3.9%]). Odds ratios of 5% and 10% weight loss were 3.3 and 4.1 (ITT-LOCF), respectively, in NB over PBO. At 104 wks, on-treatment LSM%ΔBW was -6.3% with NB (n=1137) vs -3.5% with PBO (n=741). Major reasons for NB withdrawal were adverse events (AE, 29%) and patient decision (21%), with GI disorders being the most common. Weight loss with NB in this study, in an older population predominantly with diabetes and elevated CV risk, was somewhat lower than that observed in overweight/obese participants without diabetes and similar to participants with diabetes in Phase 3 studies.

Keywords: contrave, mysimba, obesity, pharmacotherapy, weight loss

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Authors: Rattanathip Rattanachai, Piyachai Petchyen, Kunyanuth Kularbphettong

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This paper describes the development of a Weight- Balancing Control System based on the Android Operating System and it provides recommendations on ways of balancing of user’s weight based on daily metabolism process and need so that user can make informed decisions on his or her weight controls. The system also depicts more information on nutrition details. Furthermore, it was designed to suggest to users what kinds of foods they should eat and how to exercise in the right ways. We describe the design methods and functional components of this prototype. To evaluate the system performance, questionnaires for system usability and Black Box Testing were used to measure expert and user satisfaction. The results were satisfactory as followed: Means for experts and users were 3.94 and 4.07 respectively.

Keywords: weight-balancing control, Android operating system, daily metabolism, black box testing

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Authors: Paweł Stączek, Tomasz Plech, Aleksandra Strzelczyk, Katarzyna Dzitko, Monika Wujec, Edyta Kuśmierz, Piotr Paneth, Agata Paneth

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In this contribution, we will describe the inhibitory potency of nine thiosemicarbazide derivatives against bacterial type IIA topoisomerases, their antibacterial profile, and molecular modeling evaluation. We have found that one of the tested compounds, 4-benzoyl-1-(2-methyl-furan-3-ylcarbonyl) thiosemicarbazide, remarkably inhibits the activity of S. aureus DNA gyrase with the IC50 below 5 μM. Besides, this compound displays antibacterial activity on Staphylococcus spp. and E. faecalis at non-cytotoxic concentrations in mammalian cells, with minimal inhibitory concentrations (MICs) values at 25 μg/mL. Based on the enzymatic and molecular modeling studies we propose two factors, i.e. geometry of molecule and hydrophobic/hydrophilic balance as important molecular properties for developing thiosemicarbazide derivatives as potent Staphylococcus aureus DNA gyrase inhibitors.

Keywords: bioactivity, drug design, topoisomerase, molecular modeling

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Authors: Rakesh C. Mathad, G. Y. Lokesh, Basavegowda

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In agriculture using quality seeds of improved varieties is very important to ensure higher productivity thereby food security and sustainability. To ensure good productivity, seeds should have characters as described by the breeder. To know whether the characters as described by the breeder are expressing in a variety such as genuineness or genetic purity, field grow out test (GOT) is done. In pigeon pea which is long durational crop, conducting a GOT may take very long time and expensive also. Since in pigeon pea flower character is a most distinguishing character from the contaminants, conducting a field grow out test require 120-130 days or till flower emergence, which may increase cost of storage and seed production. This will also delay the distribution of seed inventory to the pigeon pea growing areas. In this view during 2014-15 with financial support of Govt. of Karnataka, India, a project to develop a molecular genetic test for newly developed variety of pigeon pea cv.TS3R was commissioned at Seed Unit, UAS, Raichur. A molecular test was developed with the help SSR markers to identify pure variety from possible off types in newly released pigeon pea variety TS3R. In the investigation, 44 primer pairs were screened to identify the specific marker associated with this variety. Pigeon pea cv. TS3R could be clearly identified by using the primer CCM 293 based on the banding pattern resolved on gel electrophoresis and PCR reactions. However some of the markers like AHSSR 46, CCM 82 and CCM 57 can be used to test other popular varieties in the region like Asha, GRG-811 and Maruti respectively. Further to develop this in to a lab test, the seed sample size was standardized to 200 seeds and a grow out matrix was developed. This matrix was used to sample 12 days old leaves to extract DNA. The lab test results were validated with actual field GOT test results and found variations within the acceptable limit of 1%. This molecular method can now be employed to test the genetic purity in pigeon pea cv TS3R which reduces the time and can be a cheaper alternative method for field GOT.

Keywords: genuineness, grow-out matrix, molecular genetic purity, SSR markers

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Authors: M. S. M. Yusof, R. Ramli, S. K. C. Soh, N. Ismail, N. Ngah

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This study presents the synthesis of a series of methoxybenzoylthiourea amino acid derivatives. The compounds were obtained from the reactions between 2/3/4-methoxybenzoyl isothiocyanate with threonine. All of the compounds were characterized via mass spectrometry, ¹H and ¹³C NMR spectrometry, UV-Vis spectrophotometer and FT-IR spectroscopy. Mass spectra for all of the compounds showed the presence of molecular ion [M]⁺ peaks at m/z 312, which are in agreement to the calculated molecular weight. For ¹H NMR spectra, the presence of OCH₃, C=S-NH and C=O-NH protons were observed within range of δ_H 3.8-4.0 ppm, 11.1-11.5 ppm and 10.0-11.5 ppm, respectively. ¹³C NMR spectra in all compounds displayed the presence of OCH₃, C=O-NH, C=O-OH and C=S carbon resonances within range of δ_C 55.0-57.0 ppm, 165.0-168.0 ppm, 170.0-171.0 ppm and 180.0-182.0 ppm, respectively. In UV spectra, two absorption bands have been observed and both were assigned to the n-π* and π-π* transitions. Six vibrational modes of v(N-H), v(O-H), v(C=O-OH), v(C=O-NH), v(C=C) aromatic and v(C=S) appeared in the FT-IR spectra within the range of 3241-3467 cm^-1, 2976-3302 cm^-1, 1720-1768 cm^-1, 1655-1672 cm^-1, 1519-1525 cm^-1 and 754-763 cm^-1, respectively. The antibacterial activity for all of the compounds was screened against Staphylococcus aureus, Staphylococcus epidermidis, Salmonella typhimurium and Escherichia coli. However, no activity was observed.

Keywords: methoxybenzoyl isothiocyanate, amino acid, threonine, antibacterial

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