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Search results for: free volume theory
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Usefulness of the Free Length Theory for assessment of the self-association of the pure solvents
PublicationWykonano pomiary szybkości rozchodzenia się dźwięku i gęstości metanolu, acetonitrylu, N,N-dimetyloformamidu, N,N-dimetyloacetamidu, dimetylosulfotlenku i fosforanu trietylu w zakresie temperatur 294 - 333 K . W oparciu o wyznaczone ściśliwości adiabatyczne zastosowano teorię FLT do oceny wzajemnej asocjacji cząsteczek. Uzyskane wyniki przedyskutowano na tle innych sposobów klasyfikacji rozpuszczalników.
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Free volume in physical absorption of carbon dioxide in ionic liquids: Molecular dynamics supported modeling
PublicationUnderstanding the mechanisms underlying the carbon dioxide (CO2) absorption in ionic liquids (ILs) is the key to their efficient utilization in industrial flue gas treatment. One of the parameters considered substantially important in the process is the Free Volume. In this study, the Fractional Free Volume (FFV) of 73 ILs was calculated using Molecular Dynamics (MD). A quantitative Structure-Property Relationship (QSPR) study...
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Implicit versus explicit finite volume schemes for extreme, free surface water flow modelling.
PublicationPrzedstawiono jeden jawny i trzy niejawne schematy metody objętości skończonych. Porównano własności tych schematów oraz oceniono możliwości ich stosowania do modelowania gwałtownych przepływów w kanałach otwartych. Zaproponowano modyfikację schematu niejawnego. Poprawiony schemat może być stosowany do obliczeń przepływu szybkozmiennego w kanałach otwartych i w sieciach kanalizacyjnych.
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Low-volume label-free SARS-CoV-2 detection with the microcavity-based optical fiber sensor
PublicationAccurate and fast detection of viruses is crucial for controlling outbreaks of many diseases; therefore, to date, numerous sensing systems for their detection have been studied. On top of the performance of these sensing systems, the availability of biorecognition elements specific to especially the new etiological agents is an additional fundamental challenge. Therefore, besides high sensitivity and selectivity, such advantages...
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Spin probe dynamics in relation to free volume in crystalline organics from ESR and PALS: N-tridecane
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Evaluation of brain volume alterations in HCV-infected patients after interferon-free therapy: A pilot study
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Nonlocal three-dimensional theory of elasticity for buckling behavior of functionally graded porous nanoplates using volume integrals
PublicationIn this paper, the buckling of rectangular functionally graded (FG) porous nanoplates based on threedimensional elasticity is investigated. Since, similar researches have been done in two-dimensional analyses in which only large deflections with constant thickness were studied by using various plate theories; therefore, discussion of large deformations and change in thickness of plates after deflection in this study is examined....
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Short-range order structure and free volume distribution in liquid bismuth: X-ray diffraction and computer simulations studies
PublicationThe structure of liquid bismuth was studied by X-ray diffraction and computer simulation methods. The contraction of the atomic structure within the first coordination sphere in the temperature interval of 575- 1225 K is reported. The temperature dependencies of the coordination numbers and of the free volume are analysed. On the basis of the temperature dependencies of the free volume, the temperature dependencies of viscosity...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Jan Franz dr hab.
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Prioritising national healthcare service issues from free text feedback – A computational text analysis & predictive modelling approach
PublicationPatient experience surveys have become a key source of evidence for supporting decision-making and continuous quality improvement within healthcare services. To harness free-text feedback collected as part of these surveys for additional insights, text analytics methods are increasingly employed when the data collected is not amenable to traditional qualitative analysis due to volume. However, while text analytics techniques offer...
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Sensitivity analysis of free torsional vibration frequencies of thin-walled laminated beams under axial load
PublicationThe paper addresses sensitivity analysis of free torsional vibration frequencies of thin-walled beams of bisymmetric open cross-section made of unidirectional fibre-reinforced laminate. The warping effect and the axial end load are taken into account. The consideration is based upon the classical theory of thin-walled beams of non-deformable cross-section. The first-order sensitivity variation of the frequencies is derived with...
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Thermodynamic interpretation and prediction of CO2 solubility in imidazolium ionic liquids based on regular solution theory
PublicationRegular solution theory (RST) is the most popular model for the interpretation of the interaction between CO2 and ionic liquids. In the present work, the parameters of this model were determined for the CO2 absorption in eleven imidazolium ionic liquids. The y-intercept (A) of the RST model for the investigated imidazolium liquids increases with increasing temperature whereas the slope (B) remains constant. The values of RST parameters...
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Application of shifted Chebyshev polynomial-based Rayleigh–Ritz method and Navier’s technique for vibration analysis of a functionally graded porous beam embedded in Kerr foundation
PublicationPresent study is dealt with the applicability of shifted Chebyshev polynomial based Rayleigh-Ritz method and Navier’s technique on free vibration of Functionally Graded (FG) beam with uniformly distributed porosity along the thickness of the beam. The material properties such as Young’s modulus, mass density, and Poisson’s ratio are also considered to vary along the thickness of the FG beam as per the power-law exponent model....
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Michał Ryms dr inż.
PeopleMichał Ryms, PhD, Eng. is the physicist, graduate of the Gdańsk University of Technology. PhD thesis defended at the Chemical Faculty. Since 2011 an employee at the Department of Chemical Apparatus and Theory of Machines, Chemical Faculty, Gdansk University of Technology, POLAND – now as an assistant professor. His research interests includes: improvement of energy efficiency and possibilities of new application of phase change...
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On the effective properties of foams in the framework of the couple stress theory
PublicationIn the framework of the couple stress theory, we discuss the effective elastic properties of a metal open-cell foam. In this theory, we have the couple stress tensor, but the microrotations are fully described by displacements. To this end, we performed calculations for a representative volume element which give the matrices of elastic moduli relating stress and stress tensors with strain and microcurvature tensors.
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Modelling Signalised Intersections Reliability of Functioning
PublicationThe article addresses a fundamental aspect of traffic, i.e. the operation of traffic signals at intersections, in reference to the reliability theory. In many cases, when intersections carry substantial amounts of traffic, selecting control parameters to produce satisfactory traffic conditions is quite difficult. Design methods do not cover all possible situations which are the result of intersection geometry and location...
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Scattering Theory Summer School 2022
e-Learning CoursesSummer school on Scattering Theory at Gdańsk University of Technology. 1 - 19 August online 22 - 26 August online or in Gdańsk (you choose) Participation is for free! Attractive fellowships! More info and registration: https://ftims.pg.edu.pl/en/science-app/summer-schools-2022/scattering-theory
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Optical fiber aptasensor for label-free bacteria detection in small volumes
PublicationHighly sensitive devices for fast bacteria detection are sought to be developed with the task of quantifying the worldwide problem of pathogenic bacteria and thus helping to take control over spreading bacterial infections. This work concerns a sensing solution based on microcavity in-line Mach-Zehnder interferometer (μIMZI) induced in an optical fiber. Such a device exhibits ultrahigh sensitivity to refractive index changes...
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Exposure to Bisphenol A Analogs and the Thyroid Function and Volume in Women of Reproductive Age—Cross-Sectional Study
PublicationBisphenols (BPs) are commonly known plastifiers that are widely used in industry. The knowledge about the impact of BPs on thyroid function is scarce. Proper thyroid functioning is especially important for women of reproductive age, as hypothyroidism affects fertility, pregnancy outcomes and the offspring. There are no studies analyzing the influence of BPs on thyroid function and volume in non-pregnant young women. The aim of...