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Wyniki wyszukiwania dla: computational modeling
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ESCASA : Analytical estimation of atomic coordinates from coarse‐grained geometry for nuclear‐magnetic‐resonance ‐assisted protein structure modeling. I. Backbone and Hβ protons
PublikacjaA method for the estimation of coordinates of atoms in proteins from coarse-grained geometry by simple analytical formulas (ESCASA), for use in nuclear-magnetic-resonance (NMR) data-assisted coarse-grained simulations of proteins is proposed. In this paper, the formulas for the backbone Hα and amide (HN) protons, and the side-chain Hβ protons, given the Cα-trace, have been derived and parameterized, by using the interproton distances...
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Effects of FSW Tool Plunge Depth on Properties of an Al-Mg-Si Alloy T-Joint: Thermomechanical Modeling and Experimental Evaluation
PublikacjaOne of the main challenging issues in friction stir welding (FSW) of stiffened structures is maximizing skin and flange mixing. Among the various parameters in FSW that can affect the quality of mixing between skin and flange is tool plunge depth (TPD). In this research, the effects of TPD during FSW of an Al-Mg-Si alloy T-joint are investigated. The computational fluid dynamics (CFD) method can help understand TPD effects on FSW...
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On Accelerated Metaheuristic-Based Electromagnetic-Driven Design Optimization of Antenna Structures Using Response Features
PublikacjaDevelopment of present-day antenna systems is an intricate and multi-step process requiring, among others, meticulous tuning of designable (mainly geometry) parameters. Concerning the latter, the most reliable approach is rigorous numerical optimization, which tends to be re-source-intensive in terms of computing due to involving full-wave electromagnetic (EM) simu-lations. The cost-related issues are particularly pronounced whenever...
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Predicting sulfanilamide solubility in the binary mixtures using a reference solvent approach
PublikacjaBackground. Solubility is a fundamental physicochemical property of active pharmaceutical ingredients. The optimization of a dissolution medium aims not only to increase solubility and other aspects are to be included such as environmental impact, toxicity degree, availability, and costs. Obtaining comprehensive...
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Mechanics of Micro- and Nano-Size Materials and Structures
PublikacjaNanotechnology knowledge is always looking to expand its boundaries to achieve the mostsignificant benefit to human life and meet the growing needs of today. In this case, we can refer tomicro- and nanosensors in micro/nano-electromechanical systems (MEMS/NEMS). These electricaldevices can detect minimal physical stimuli up to one nanometer in size. Today, micro/nano-sensordevices are widely used in the...
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Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air
PublikacjaPartition coefficients define how a solute is distributed between two immiscible phases at equilibrium. The experimental estimation of partition coefficients in a complex system can be an expensive, difficult, and time-consuming process. Here a computational strategy to predict the distributions of a set of solutes in two relevant phase equilibria is presented. The octanol/water and octanol/air partition coefficients are predicted...
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Implementation of Business Processes in Smart Cities Technology
PublikacjaThe goal of the paper is to present the results of studies concerning the development of a method of implementation of business processes in Smart Cities systems. The method has been developed during studies carried out within the building of a Smart Cities system for Gdańsk, and is based on basic development project management mechanisms (drawing from best practices, and in particular from the RUP methodology) and business-oriented...
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A new deterministic PSO algorithm for real-time systems implemented on low-power devices
PublikacjaThe paper presents a novel, deterministic particle swarm optimization (PSO) algorithm, facilitating its implementation in low-power application specific integrated circuits (ASIC) realized in CMOS technology. The PSO algorithms are commonly used in a variety of optimization problems. They allow to search for a global extreme in a selected fitness function, which is used for numerical modeling of specific optimized problems. The...
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Rapid Microwave Design Optimization in Frequency Domain Using Adaptive Response Scaling
PublikacjaIn this paper, a novel methodology for cost-efficient microwave design optimization in the frequency domain is proposed. Our technique, referred to as adaptive response scaling (ARS), has been developed for constructing a fast replacement model (surrogate) of the high-fidelity electromagnetic-simulated model of the microwave structure under design using its equivalent circuit (low-fidelity model). The basic principle of ARS is...
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Minimizing Distribution and Data Loading Overheads in Parallel Training of DNN Acoustic Models with Frequent Parameter Averaging
PublikacjaIn the paper we investigate the performance of parallel deep neural network training with parameter averaging for acoustic modeling in Kaldi, a popular automatic speech recognition toolkit. We describe experiments based on training a recurrent neural network with 4 layers of 800 LSTM hidden states on a 100-hour corpora of annotated Polish speech data. We propose a MPI-based modification of the training program which minimizes the...
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A Method of MOS Evaluation for Video Based Services
PublikacjaThis paper deals with a method for QoE evaluation for the services transmitting large amount of data perceived by the end user in relatively short time periods, e.g. streaming video in mobile operator...
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Experimental and computational analysis of SnSx encapsulated into carbonized chitosan as electrode material for potassium ion batteries
PublikacjaTin sulphide compounds (SnSx, x = 1, 2) are potential anode materials for potassium-ion batteries (PIBs) due to their characteristic layered structure, high theoretical capacity, non-toxicity and low production cost. However, they suffer from significant volume changes resulting in poor performance of such anodes. In this work incorporation of SnSx into the carbon structure was expected to overcome these disadvantages. Two SnS-based...