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Search results for: LENNARD-JONES%20FUNCTION
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Hydrophobic hydration and pairwise hydrophobic interaction of Lennard-Jones and Mie particles in different water models
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Buckling analysis of a non-concentric double-walled carbon nanotube
PublicationOn the basis of a theoretical study, this research incorporates an eccentricity into a system of compressed double-walled carbon nanotubes (DWCNTs). In order to formulate the stability equations, a kinematic displacement with reference to the classical beam hypothesis is utilized. Furthermore, the influence of nanoscale size is taken into account with regard to the nonlocal approach of strain gradient and the van der Waals interaction...
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Enhancing capabilities of Atomic Force Microscopy by tip motion harmonics analysis
PublicationMotion of a tip used in an atomic force microscope can be described by the Lennard-Jones potential, approximated by the van der Waals force in a long-range interaction. Here we present a general framework of approximation of the tip motion by adding three terms of Taylor series what results in non-zero harmonics in an output signal. We have worked out a measurement system which allows recording of an excitation tip signal and its...
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Thermal Buckling Analysis of Circular Bilayer Graphene sheets Resting on an Elastic Matrix Based on Nonlocal Continuum Mechanics
PublicationIn this article, the thermal buckling behavior of orthotropic circular bilayer graphene sheets embedded in the Winkler–Pasternak elastic medium is scrutinized. Using the nonlocal elasticity theory, the bilayer graphene sheets are modeled as a nonlocal double–layered plate that contains small scale effects and van der Waals (vdW) interaction forces. The vdW interaction forces between the layers are simulated as a set of linear springs...
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Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations
PublicationIn this work, we shall estimate via computer simulations the homogeneous nucleation rate for the methane hydrate at 400 bars for a supercooling of about 35 K. The TIP4P/ICE model and a Lennard-Jones center were used for water and methane, respectively. To estimate the nucleation rate, the seeding technique was employed. Clusters of the methane hydrate of different sizes were inserted into the aqueous phase of a two-phase gas–liquid...
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Uniform Model Interface for Assurance Case Integration with System Models
PublicationAssurance cases are developed and maintained in parallel with corresponding system models and therefore need to reference each other. Managing the correctness and consistency of interrelated safety argument and system models is essential for system dependability and is a nontrivial task. The model interface presented in this paper enables a uniform process of establishing and managing assurance case references to various types...
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Images of apples for the use of the Viola-Jones method. Data set no. 1 - multicolor.
Open Research DataThe database contains pictures of apples made at different angles, from different sides and containing different varieties. In this way, two bases of apple images were created (each database contains over 1,100 images). This set is data set no. 1 - multicolor: processed images in multicolor. The photos were prepared for the best possible detection process...
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Images of apples for the use of the Viola-Jones method. Data set no. 2 - grey scale
Open Research DataThe database contains pictures of apples made at different angles, from different sides and containing different varieties. In this way, two bases of apple images were created (each database contains 1,100 images). This set is data set no. 2 - grey scale: processed images in shades of gray. The photos were prepared for the best possible detection process...
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Dehydration converts DsbG crystal diffraction from low to high resolution
PublicationDiffraction quality crystals are essential for crystallographic studies of protein structure, and the production of poorly diffracting crystals is often regarded as a dead end in the process. Here we show a dramatic improvement of poorly diffracting DsbG crystals allowing high-resolution diffraction data measurement. Before dehydration, the crystals are fragile and the diffraction pattern is streaky, extending to 10 Å resolution....
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Distinct hippocampal-prefrontal neural assemblies coordinate memory encoding, maintenance, and recall
PublicationShort-term memory enables incorporation of recent experience into subsequent decision-making. This processing recruits both the prefrontal cortex and hippocampus, where neurons encode task cues, rules, and outcomes. However, precisely which information is carried when, and by which neurons, remains unclear. Using population decoding of activity in rat medial prefrontal cortex (mPFC) and dorsal hippocampal CA1, we confirm that mPFC...
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On the electronic structure of methyl butyrate and methyl valerate
PublicationWe present novel results of the analysis of the electronic structure of two aliphatic esters: methyl butyrate and methyl valerate. High-resolution photoabsorption spectra were collected and analyzed over the energy range 4.0–10.8 eV and showed for both the molecules not only a clear band of the HOMO to LUMO transition, but also vibronic structure associated with the first Rydberg-valence transition. Photoelectron spectra recorded...
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Absolute Photoabsorption Cross-Sections of Methanol for Terrestrial and Astrophysical Relevance
PublicationWe investigate the methanol absorption spectrum in the range 5.5–10.8 eV to provide accurate and absolute cross-sections values. The main goal of this study is to provide a comprehensive analysis of methanol electronic-state spectroscopy by employing high-resolution vacuum ultraviolet (VUV) photoabsorption measurements together with state-of-the-art quantum chemical calculation methods. The VUV spectrum reveals several new features...
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The electronic excited states of dichloromethane in the 5.8-10.8 eV energy range investigated by experimental and theoretical methods
PublicationWe present a comprehensive experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectrum of dichloromethane, CH 2 Cl 2 , with absolute cross sections determined for the full 5.8–10.8 eV energy-range. The calculations on the vertical excitation energies and oscillator strengths were performed using the equation-of-motion coupled cluster method, restricted to the single and double excitations level (EOM-CCSD), and...
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Towards a global historical emission inventory for selected PCB congeners - a mass balance approach. 3. An update
PublicationPoprzednie prace autorów zawierały bardzo istotne informacje do oceny stężeń związków polychlorobifenylowych (PCB) w rejonach oddalonych od dużych źródeł emisji tych związków jak i w środowisku globalnym. Okazało się, że niezbędna jest modyfikacja emisji PCB po roku 2000. Przedstawiono nowe dane o produkcji PCB w Polsce oraz nowe dane nt. składu chemicznego różnych produktów technicznych opartych na PCB. Ulepszono też metody oceny...
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Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
PublicationWe present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double...
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Dysfunctional prefrontal cortical network activity and interactions following cannabinoid receptor activation.
PublicationCoordinated activity spanning anatomically distributed neuronal networks underpins cognition and mediates limbic-cortical interactions during learning, memory, and decision-making. We used CP55940, a potent agonist of brain cannabinoid receptors known to disrupt coordinated activity in hippocampus, to investigate the roles of network oscillations during hippocampal and medial prefrontal cortical (mPFC) interactions in rats. During...
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Measuring the density of DNA films using ultraviolet-visible interferometry
PublicationIn order to determine a proper value for the density of dry DNA films we have used a method based upon the measurement of interference effects in transmission spectra of thin DNA layers. Our results show that the methodology is effective and the density of DNA in this state, 1.407 g/cm3, is much lower than the commonly used 1.7 g/cm3. Obtaining accurate values for the DNA film density will allow the optical constants for DNA to...
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Enhancing human performance in ship operations by modifying global design factors at the design stage
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The influence of the substrate temperature on the preparation of DNA films for studies under vacuum conditions
PublicationPrzeanalizowano wpływ temperatury na formowanie warstw DNA. Sprawdzono wpływ stabilizatorów na jakość otrzymanych próbek. Stwierdzono, że optymalnymi warunkami przygotowywania filmów do badań w warunkach próżniowych jest - 10 st. C przy minimalnej zawartości NaOH.
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Preparation of DNA films for studies under vacuum conditions. The influence of cations in buffer solutions
PublicationBadania zostały przeprowadzone w celu określenia optymalnych warunków wymaganych do przygotowania jednolitych filmów superskręconego plazmidowego DNA do wykorzystania w doświadczeniach napromieniowania w warunkach wysokiej próżni. Badania pokazują, że znaczne szkody w DNA powstają w wyniku odpompowywania filmów DNA z roztworów zawierających jedynie czysta wodę.