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Wyniki wyszukiwania dla: free energy calculations
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LattE- first-principles lattice energy calculations
PublikacjaCrystal engineering is currently attracting much interest. Its aim is to create materials of predefined properties fulfilling the requirements imposed by the applications. There are several parameters describing crystal structures, but the most important one is probably the energy of a crystal lattice. It is the energy released by the system when crystalline solid is formed out of molecules or ions in gaseous phase. Approximate...
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The laws of thermodynamics: entropy, free energy, information and complexity
PublikacjaW rozdziale przedstawiono podstawowe Zasady Termodynamiki. Omówiono zagadnienia związane z pojęciem entropii, energii Gibbsa, egzergii oraz systemami złożonymi.
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Model research and numerical calculations of the buoy for capturing of the sea-waves energy
Publikacjaw pracy przedstawiono konstrukcję i zasadę działania modelu 1:5 boi do pozyskiwania energii fal morskich oraz wyniki badań eksperymentalnych prowadzonych w dużym basenie w Centrum techniki Okrętowej w Gdańsku.Ponadto przedstawiono numeryczny model obliczeniowy i wybrane wyniki symulacji zachowania się boi na fali regularnej.
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Computational methods for calculation of binding free energy for ligand-receptor complexes
PublikacjaAccurate description of the molecular complexes energetic influence is required for understanding of many biological functions carried out by proteins. Therefore, estimation of binding free energy for ligand-receptor complexes is of highest importance for structure-based ligand design and drug discovery approaches.Experimental methods of determination of difference in Gibbs'es free energy have many limitations. Thus, computational...
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The quantum free energy barrier for hydrogen vacancy diffusion in Na3AlH6
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Binding free energy of selected anticancer compounds to DNA - theoreticalcalculations
PublikacjaPraca dotyczy swobodnej energii wiązania z DNA trzech związków o działaniu przeciwnowotworowym (mitoksantronu i dwóch pochodnych pirymidoakrydyny). Obliczenia wykorzystywały metody Poissona-Boltzmanna (udział elektrostatyczny) i metody SASA (udział nieelektrostatyczny). W wyniku badań zaproponowano struktury kompleksów jakie tworzą badane ligandy z DNA.
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublikacjaIn 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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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublikacjaIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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Computed vibrational excitation ofCF4by low-energy electrons and positrons: Comparing calculations and experiments
PublikacjaQuantum calculations for the excitation of the asymmetric modes of the CF4 target gas, ν3 and ν4, by impact of low-energy electrons and positrons are carried out in the energy range around 1 eV and are compared with recent experimental findings. The similarities and differences between the two types of projectiles, and the two different modes, are analyzed and discussed vis à vis the present accord with the experimental results.
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ENERGY EFFICIENT SMALL INLAND PASSENGER SHUTTLE FERRY WITH HYBRID PROPULSION - CONCEPT DESIGN, CALCULATIONS AND MODEL TESTS
PublikacjaIn recent years, there has been a significant development in “green” and energy efficient propulsion systems, which fits into the general trend of environmentally friendly “green shipping”. The pursued goal is to construct a safe passenger ship that is low in energy demand and equipped with a highly energy efficient, emission-free propulsion system. The paper presents main problems encountered by designers of a small, hybrid-powered...
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The Effect of Sterols on Amphotericin B Self-Aggregation in a Lipid Bilayer as Revealed by Free Energy Simulations
PublikacjaAmphotericin B (AmB) is an effective but toxic antifungal drug, known to increase the permeability of the cell membrane, presumably by assembling into transmembrane pores in a sterol-dependent manner. The aggregation of AmB molecules in a phospholipid bilayer is, thus, crucial for the drug’s activity. To provide an insight into the molecular nature of this process, here, we report an atomistic molecular dynamics simulation study...
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MM/PBSA analysis of molecular dynamics simulations of bovine beta-lactoglobulin: free energy gradients in conformational transitions?
PublikacjaPraca dotyczy pH zależnych zmian konformacyjnych EF pętli beta-laktoglobuliny. Zmiany te są śledzone za pomocą metod obliczeniowych chemii (dynamika molekularna oraz metody MM/PBSA).
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Evaluation the environmental fate of pharmaceuticals using a level III model based on poly-parameter linear free energy relationships
PublikacjaOpisano możliwości zastosowania modelu ''Level III Model'' do opisu losu środowiskowego pozostałości farmaceutyków w środowisku. Zastosowany model umożliwia oszacowanie trwałości, stężeń oraz transportu poszczególnych zanieczyszczeń pomiędzy poszczególnymi elementami składowymi środowiska (powietrze, woda, gleba i osady denne).
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How do sterols determine the antufungal activitiy of amphotericin B? Free energy of binding between the drug and its membrane targets.
PublikacjaAmphotericin B (AmB) is a well-known polyene antibiotic used to treat systemic fungal infections. It is commonly accepted that the presence of sterols in the membrane is essential for the AmB biological activity, that is, for the formation of transmembrane ion channels. The selective toxicity of AmB for fungal cells is attributed to the fact that it is more potent against fungal cell membranes containing ergosterol than against...
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Cooperativity of Halogen- and Chalcogen-Bonding Interactions in the Self-Assembly of 4‑Iodoethynyl- and 4,7-Bis(iodoethynyl)benzo-2,1,3-chalcogenadiazoles: Crystal Structures, Hirshfeld Surface Analyses, and Crystal Lattice Energy Calculations
PublikacjaSeveral new 4-iodoethynyl- and 4,7-bis- (iodoethynyl)benzo-2,1,3-chalcogenadiazoles were prepared, and a comprehensive analysis of the most prominent secondary bonding interactions responsible for the crystal self-assembly was performed using X-ray diffraction. The presence of both the iodoethynyl and chalcogenadiazole moieties allows an evaluation of the preference of these molecules to aggregate through either chalcogen- or halogen-bonding...
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Paweł Możejko dr hab.
Osoby -
Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublikacjaThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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Ewa Klugmann-Radziemska prof. dr hab.
OsobyEwa Klugmann-Radziemska ukończyła studia wyższe na kierunku fizyka na Uniwersytecie Gdańskim, a od roku 1996 związana jest z Politechniką Gdańską, kiedy to rozpoczęła studia doktoranckie. Obecnie jest profesorem na Wydziale Chemicznym Politechniki Gdańskiej, od roku 2006 kierownikiem Katedry Aparatury i Maszynoznawstwa Chemicznego. W latach 2008–2016 pełniła funkcję Prodziekana ds. współpracy i rozwoju, w latach 2016-2019 była...
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Determinants of Directionality and Efficiency of the ATP Synthase Fo Motor at Atomic Resolution
PublikacjaFo subcomplex of ATP synthase is a membrane-embedded rotary motor that converts proton motive force into mechanical energy. Despite a rapid increase in the number of high-resolution structures, the mechanism of tight coupling between proton transport and motion of the rotary c-ring remains elusive. Here, using extensive all-atom free energy simulations, we show how the motor’s directionality naturally arises from the interplay...
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Application of cyanated asphaltenes in gas-phase adsorption processes for removal of volatile organic compounds
PublikacjaThe paper presents an innovative, chemically modified (methylcyanated) asphaltene-based adsorbent that can be an inter-esting low-cost alternative for traditional adsorbents. Adsorption properties of adsorbents were examined by inverse gas chromatography technique, adsorption isotherms, and breakthrough curves. A significant increase in retention volume for pyridine, 2-pentanone, nitropropane, toluene, and 1-butanol was observed....
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Michał Ryms dr inż.
Osobydr inż. Michał Ryms, fizyk, absolwent Politechniki Gdańskiej. Pracę doktorską obronił na Wydziale Chemicznym. Od 2011 roku pracuje w Katedrze Aparatury i Maszynoznawstwa Chemicznego Politechniki Gdańskiej, obecnie na stanowisku adiunkta. Działalność naukowa obejmuje: zagadnienia związane z poprawą efektywności energetycznej oraz możliwości nowego zastosowania materiałów zmiennofazowych (PCM) głównie w budownictwie energooszczędnym...
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Hydrogen migration in formation of NH(A3Π) radicals via superexcited states in photodissociation of isoxazole molecules
PublikacjaFormation of the excited NH(A 3Π) free radicals in the photodissociation of isoxazole (C3H3NO) molecules has been studied over the 14-22 eV energy range using photon-induced fluorescence spectroscopy. The NH(A 3Π) is produced through excitation of the isoxazole molecules into higher-lying superexcited states. Observation of the NH radical, which is not a structural unit of the isoxazole molecule, corroborates the hydrogen atom...
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Elimination and migration of hydrogen in the vacuum-ultraviolet photodissociation of pyridine molecules
PublikacjaElimination of the excited hydrogen atoms H(n), n = 4–7, and hydrogen migration in formation of the excited NH(A 3Π) free radicals in the photodissociation of pyridine, C5H5N, molecules have been studied over the 17.5–70 eV photon energy range. In the measurements the photon-induced fluorescence spectroscopy technique has been applied. Both fragments are produced through excitation of pyridine molecules into higher-lying superexcited...
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Stability and phase transition investigation of olanzapine polymorphs
PublikacjaWe use electrical embedded-fragment QM method with both DFT/ωB97XD/6-31G* and MP2/6-31G* to investigate the phase transformations of olanzapine. Gibbs free energy calculations predict that form I is always the most stable structure and form II is the least stable one, while form IV is more stable than form III below about 200 K but less stable above this temperature, implying a polymorphic phase transformation. This may account...
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Comparative study of a combined heat and power plant retrofitted by CO2 capture during the combustion of syngas from sewage sludge gasification versus zero-emission combustion of hydrogen produced using renewables
PublikacjaWith ecological requirements aimed at limiting the production of CO2, it is necessary to produce all, or most of the energy from RES. During the transformation process, ecological and highly efficient combustion power plants will be needed. The classic cycle of combined heat and power (CCGT) with green improvements will continue to be one of the most suitable technologies for this task. This article presents the modernization of...
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Collagen type II–hyaluronan interactions – the effect of proline hydroxylation: a molecular dynamics study
PublikacjaHyaluronan–collagen composites have been employed in numerous biomedical applications. Understanding the interactions between hyaluronan and collagen is particularly important in the context of joint cartilage function and the treatment of joint diseases. Many factors affect the affinity of collagen for hyaluronan. One of the important factors is the ratio of 3- or 4-hydroxy proline to proline residues. This article presents...
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Physical Chemistry_GTM_20_21_winter
Kursy OnlineThe aim of the subject is to familarize the student with fundamental physico-chemical laws in chemical thermodynamics, phase equilibria and chemical equilibria together with ability of solving relevant text problems involving calculations, as well as teachnig him/her effective and safe carrying out simple experiments/measurements of physico-chemical quantities and proper presentation and interpretation of their results. LECTURES Chemical...
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Quantitative study of free convective heat losses from thermodynamic partitions using Thermal Imaging
PublikacjaThe following paper presents a simple method of determining the presence, distribution and values of heat losses from external building walls as thermodynamic partitions using a Thermal Imaging Camera (TIC). According to Fourier's equation, the value of heat loss is proportional to the temperature gradient ∂t/∂y|y=0 in air in the y direction perpendicular to the heated surface. Unfortunately, air temperature cannot be measured...
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Thermodynamic Cycle Concepts for High-Efficiency Power Plants. Part B: Prosumer and Distributed Power Industry
PublikacjaAn analysis was carried out for different thermodynamic cycles of power plants with air turbines. A new modification of a gas turbine cycle with the combustion chamber at the turbine outlet has been described in the paper. A special air by-pass system of the combustor was applied, and in this way, the efficiency of the turbine cycle was increased by a few points. The proposed cycle equipped with an effective heat exchanger could...
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Self-assembly, stability and conductance of amphotericin B channels: bridging the gap between structure and function
PublikacjaAmphotericin B (AmB), one of the most powerful but also toxic drugs used to treat systemic mycoses, is believed to selectively permeabilize fungal cell membranes to ions in a sterol-dependent manner. Unfortunately, the structure of the biologically active AmB channels has long eluded researchers, obstructing the design of safer alternatives. Here, we investigate the structural and thermodynamic aspects of channel formation, stability,...
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Interaction of cisplatin and two potential antitumoral platinum(ii) complexes with a model lipid membrane: a combined NMR and MD study
PublikacjaIn this study, the interaction of cisplatin (1) and two potential antitumoral Pt(II) complexes (2 and 3) with a model DMPC bilayer was investigated by multinuclear NMR spectroscopy and MD simulations in order to understand its implication for the different antitumoral properties shown by the three complexes. In particular, 31P, 13C and 2H solid state NMR experiments were performed to obtain information on the phase structure, phase...
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Biochemical, Structural Analysis, and Docking Studies of Spiropyrazoline Derivatives
PublikacjaIn this study, we evaluated the antiproliferative potential, DNA damage, crystal struc‐ tures, and docking calculation of two spiropyrazoline derivatives. The main focus of the research was to evaluate the antiproliferative potential of synthesized compounds towards eight cancer cell lines. Compound I demonstrated promising antiproliferative properties, especially toward the HL60 cell line, for which IC50 was equal to 9.4 μM/L....
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Equilibrium constants (Keq) of reforming reactions
Dane BadawczeThe equilibrium constants (K) of reforming reactions in SOFC were supplied with this dataset
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Adiabatic potential energy curves of the triplet Pi gerade states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the triplet Pi gerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry triplet Pi gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...
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Adiabatic potential energy curves of the singlet Pi ungerade states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the singlet Pi ungerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry singlet Pi ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...
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Adiabatic potential energy curves of the singlet Pi and Delta gerade states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the singlet Pi and Delta gerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries singlet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Sigma ungerade plus states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the triplet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the five excited states of the symmetry triplet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the singlet Sigma gerade plus states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the singlet Sigma gerade plus states have been calculated for the Lithium dimer. The results of the ground state and three excited states of the symmetry singlet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing...
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Adiabatic potential energy curves of the singlet Sigma ungerade plus states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the singlet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the three excited states of the symmetry singlet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Sigma gerade plus states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the triplet Sigma gerade plus states have been calculated for the Lithium dimer. The results of the three excited states of the symmetry triplet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Pi and Delta ungerade states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the triplet Pi and Delta ungerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries triplet Pi and Delta ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under biogas reforming conditions
Dane BadawczeThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the biogas mixture reforming were supplied with this dataset
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Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry
PublikacjaCoarse-grained approaches, in which groups of atoms are represented by single interaction sites, are very important in biological and materials sciences because they enable us to cover the size- and time-scales by several orders of magnitude larger than those available all-atom simulations, while largely keeping the details of the systems studied. The coarse-grained approaches differ by the scheme of reduction and by the origin...
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Potential energy curves of the doublet Sigma gerade plus states of the Lithium dimer cation
Dane BadawczeAdiabatic potential energy curves of the doublet Sigma gerade plus (dSg+) states have been calculated for the Lithium dimer cation (Li2+). The results of the ground state and four excited states of the symmetry doublet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Potential energy curves of the doublet Sigma ungerade plus states of the Lithium dimer cation
Dane BadawczeAdiabatic potential energy curves of the doublet Sigma ungerade plus (dSu+) states have been calculated for the Lithium dimer cation (Li2+). The results of the five excited states of the symmetry doublet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing...
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Potential energy curves of the doublet Pi and Delta gerade states of the Lithium dimer cation
Dane BadawczeAdiabatic potential energy curves of the doublet Pi and Delta gerade (dPg and dDg) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Potential energy curves of the doublet Pi and Delta ungerade states of the Lithium dimer cation
Dane BadawczeAdiabatic potential energy curves of the doublet Pi and Delta ungerade (dPu and dDu) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system for CO2/H2/H2O methanation
Dane BadawczeThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the methanation reaction of 1:2 CO:H2 syngas mixtures were supplied with this dataset
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Born-Oppenheimer potential energy curves of the NaK molecule
Dane BadawczeAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Pi, and Delta electronic states have been calculated for the NaK molecule. All results of the presented molecular states have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under various compositions syngas methanation
Dane BadawczeThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the methanation reaction of various syngas mixtures (different CO/H2 ratio) were supplied with this dataset
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Euilibrium composition of CH4-CO2-CO-H2-H2O system for CO2/H2/H2O methanation
Dane BadawczeThe equilibrium compositions of CH4, CO2, CO, H2, H2O without C under the methanation reaction of 1:2 CO:H2 syngas mixtures were supplied with this dataset
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Potential energy curves and spectroscopic parameters of the diatomic silver anion and neutral silver dimer
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under various compositions syngas methanation with 10% water vapour introduced
Dane BadawczeThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the methanation reaction of various syngas mixtures (different CO/H2 ratio) were supplied with this dataset
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under various compositions syngas methanation with 30vol.% water vapour introduced
Dane BadawczeThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the methanation reaction of various syngas mixtures (different CO/H2 ratio) were supplied with this dataset
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In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions
PublikacjaIn this study we present prediction models for estimating in silico the cationic hydrophobicity and the cytotoxicity (log [1/EC50]) of ionic liquids (ILs) towards the Leukemia rat cell line (IPC-81), the marine bacterium Vibrio fischeri and the limnic green algae Scenedesmus vacuolatus using linear free energy relationship (LFER) descriptors computed by COSMO calculations. The LFER descriptors used for the prediction model (i.e....
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under various compositions syngas methanation with 20vol.% water vapour introduced
Dane BadawczeThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the methanation reaction of various syngas mixtures (different CO/H2 ratio) were supplied with this dataset
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Adiabatic potential energy curves of the KRb molecule
Dane BadawczeAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states have been calculated for the KRb molecule. Presented APECs correlate with 11 atomic asymptotes, starting from ground K(4s)+Rb(5s) atomic limit and ending on double-excited K(4p)+Rb(5p) atomic limit. All results of the presented...
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Determining the optimal filling of the surface with a linker with Universal Force Field and Reax Force Field
Dane BadawczeThe DataSet contains the atomic slabs of diamond surfaces with ATP molecules in water. The calculated data includes different sized surfaces from 90 Angstrom^2 to 691 Angstrom^2. Structures were relaxed using the Reax Force Field method with the Limited Memory Broyden–Fletcher–Goldfarb–Shanno algorithm. Structures were calculated with a convergence...
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The Efficacious Benefit of 25-Hydroxy Vitamin D to Prevent COVID-19: An In-Silico Study Targeting SARS-CoV-2 Spike Protein
PublikacjaThe environment has rapidly looked at proven specialist task forces in the aftermath of the COVID-19 pandemic to build public health policies and measures to mitigate the effects of emerging coronaviruses. According to the researchers, taking 10 μg of 25-hydroxy vitamin D daily is recommended to keep us safe. There have been several studies recently indicating that there is a reduced risk of contracting Coronavirus by 25-hydroxy...
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Systemic analysis of a manufacturing process based on a small scale bakery
PublikacjaThe main aim of the article is to present two new innovative concepts of reliability of a functioning manufacturing system in the process of making bread in small-scale bakeries. Reliability is understood as one of the representations of an operator acting on specifc streams in time to - t. One of these represents the global reliability of a system as a function of parallel action of all the streams of the system in time to to...
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Dual role of oxygen-related defects in the luminescence kinetics of AlNMn2+
Dane BadawczeThis dataset presents the impact of temperature and pressure on AlN:Mn2+ luminescence kinetics. Unusual behavior of Mn2+ optical properties during UV excitation is observed, where a strong afterglow luminescence of Mn2+ occurs even at low temperatures. When the temperature increases, the contribution of the afterglow luminescence is further enhanced,...
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Simulations of flows in the coastal zone of the Baltic Sea
Dane BadawczeThe study area is located in the Southern Baltic, within Polish Marine Areas, adjacent to the coastline in the vicinity of Lubiatowo village, where The Coastal Research Station (CRS) – a field laboratory of the Institute of Hydro-Engineering of the Polish Academy of Sciences (IBW PAN) –is situated. The numerical reconstruction of the coastal flow was...
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ENERGY
Czasopisma -
Impact of dyes isomerization effect on the charge transfer phenomenon occurring on the dye/nanosemiconductor interface
PublikacjaThe present work aimed to find the answer how does the isomerization of the Ru based dyes affect the overall photon-to-current efficiency of the DSSCs and to explain the charge transfer phenomenon occurring on the dye/ nanosemiconductor interface. Therefore, electronic and optical properties of three bipyridine derivatives anchored on the TiO2 electrode were investigated by computational simulations based on quantum chemistry codes...
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Wpływ właściwości czynników chłodniczych na straty egzergii w pompie ciepła (Influence of Refrigerants Properties for Exergy Losses in Heat Pump)
PublikacjaArtykuł poświęcony jest wpływowi występujących w pompie ciepła strat egzergii na jej efektywność energetyczną, a co za tym idzie koszty funkcjonowania instalacji. Autorzy prezentują tu metodologię obliczeniową, która może być zastosowana w procesach projektowania układów cieplno-przepływowych. Obliczenia zostały wykonane na podstawie typowego układu powietrznej pompy ciepła pracującej w klimacie środkowo-europejskim. Ponadto w...
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FREE RADICAL BIOLOGY AND MEDICINE
Czasopisma -
Wielokryterialna analiza porównawcza lokalizacji źródeł wytwórczych energii elektrycznej
PublikacjaArtykuł przedstawia ranking lokalizacji czterech źródeł wytwórczych energii elektrycznej: biogazowni rolniczej, biogazowni utylizacyjnej oraz dwóch elektrowni fotowoltaicznych, wykonany przy użyciu połączonych metod Analitycznego Procesu Hierarchicznego (AHP) oraz taksonomii numerycznej. Omówiono zalety połączenia metod, przedstawiono przykład zastosowania oraz wskazano kryteria o największym i najmniejszym wpływie na realizację...
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FREE RADICAL RESEARCH
Czasopisma -
Modelowanie systemów energetycznych wytwarzania energii elektrycznej i ciepła do celów planowania rozwoju - wybrane zagadnienia
PublikacjaSystemy energetyczne wymagają przemian technologicznych w kierunku neutralności klimatycznej. W Polsce, w której systemie elektroenergetycznym i systemach ciepłowniczych dominują przestarzałe elektrownie i ciepłownie węglowe, dążenie do minimalizacji wpływu na środowisko wiąże się z wysokimi kosztami. Dlatego należy szukać optymalnych ścieżek roz-woju energetyki, aby osiągnąć ambitne długoterminowe cele strategiczne, przy minimalizacji...
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Numerical methods in heat and fluid flow, PG_00057408
Kursy OnlineReiteration of information on thermodynamic cycles and extension of information on their modelling using commercial software tools. Presentation of balances, constitutive equations, how to set up conditions in CFD type codes. Equipment regulation and control in the context of heat exchangers.Presentation of the computational capabilities of the CFD calculation code ANSYS Fluent. Mass, momentum and energy balances in 0D and 3D terms.Analysis...
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CAE in design calculations
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CAE in Design Calculations
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Dynamika bezzałogowego aparatu latającego w układzie czterowirnikowego pionowzlotu
PublikacjaDziałanie maszyn, w tym również pojazdów latających, jest nieodłącznie związane z przekazywaniem oddziaływań siłowych: statycznych i dynamicznych. Dynamika jest działem mechaniki zajmującym się makroskopowym ruchem ciał przy uwzględnieniu przyczyn wywołujących ten ruch. Pierwszym etapem analizy dynamiki konstrukcji są zwykle obliczenia wartości i postaci drgań własnych modelu konstrukcji. Drgania własne zwykle ulegają szybkiemu...
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Marek Czachor prof. dr hab.
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ELECTIVE PROJECT II _sem 5_Green Story - Free Time Space
Kursy OnlineThe topic of the course - Green Story - Free Time Space, joins green architecture and a place to spend free time - inside and outside – to read, to eat, to relax. The idea is to design green – to give back the greenery to the public square – to make a city space more friendly for users and more friendly to the environment. You can design a story, to make a space more attractive. You can design a Green Story, to make people more...
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The assessment of renewable energy in Poland on the background of the world renewable energy sector
PublikacjaThe issues of the article are associated with the development of the renewable energy source (RES) sector in the world and in Poland. The subject is undoubtedly connected with the problem of the energy transformation taking place in most countries nowadays. Energy transformation processes are mainly associated with an increase in the share of energy production from RES and increased awareness of energy use by end consumers. This...
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The regional energy transformation in the context of renewable energy sources potential
PublikacjaThe topics addressed in the article concern the problem of exploiting the potential of renewable energy sources (RES) at the regional level and the problem of the course of regional energy transition processes. Throughout the world, energy transition proceeds in a specific way for each country, due to the different potential of the selected RES and political, institutional and socio-economic conditions. Energy transition processes...
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Hydro and marine civil engineering (2023-2024)
Kursy OnlineKurs realizowany na Wydziale Inżynierii Lądowej i Środowiska (WILiŚ) Politechniki Gdańskiej. Studia: II stopnia - magisterskie, stacjonarne Kierunek: Budownictwo Semestr: 1 (letni) Presentation of basic hydro and marine civil engineering structures together with basic computational procedures for determining environmental forces acting on a structure (vertical-wall breakwater, rubble mound breakwater, submarine pipelines...
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Hydro and marine civil engineering (2020-2021)
Kursy OnlineKurs realizowany na Wydziale Inżynierii Lądowej i Środowiska (WILiŚ) Politechniki Gdańskiej. Studia: II stopnia - magisterskie, stacjonarne Kierunek: Budownictwo Semestr: 1 (letni) Presentation of basic hydro and marine civil engineering structures together with basic computational procedures for determining environmental forces acting on a structure (vertical-wall breakwater, rubble mound breakwater, submarine pipelines...
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Hydro and marine civil engineering (2021-2022)
Kursy OnlineKurs realizowany na Wydziale Inżynierii Lądowej i Środowiska (WILiŚ) Politechniki Gdańskiej. Studia: II stopnia - magisterskie, stacjonarne Kierunek: Budownictwo Semestr: 1 (letni) Presentation of basic hydro and marine civil engineering structures together with basic computational procedures for determining environmental forces acting on a structure (vertical-wall breakwater, rubble mound breakwater, submarine pipelines...
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Earthwork calculations in various field conditions
PublikacjaThe article characterizes the continuation of ongoing work on the MUGO computer program. The analyzes refer to the modernization of railway lines and directly to the earthwork calculations. The methodology of calculating the earthwork size in the areas of fills and cuts is discussed in detail.
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Collision-Free Network Exploration
PublikacjaA set of mobile agents is placed at different nodes of a n-node network. The agents synchronously move along the network edges in a collision-free way, i.e., in no round may two agents occupy the same node. In each round, an agent may choose to stay at its currently occupied node or to move to one of its neighbors. An agent has no knowledge of the number and initial positions of other agents. We are looking for the shortest possible...
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TERMODYNAMIC CALCULATIONS OF TURBINE STEAM PARAMETERS
PublikacjaIn this work a heat balance was made for the nominal conditions of a block working with 18K370 turbine. For the parameters obtained, the thermal-flow calculations of the steam turbine were performed, maintaining the actual geometry of its flow system. Based on the nominal values obtained, iterative thermal and flow calculations were made for both the heat cycle of the power plant block and the steam turbine itself, seeking to obtain...
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Collision-free network exploration
PublikacjaMobile agents start at different nodes of an n-node network. The agents synchronously move along the network edges in a collision-free way, i.e., in no round two agents may occupy the same node. An agent has no knowledge of the number and initial positions of other agents. We are looking for the shortest time required to reach a configuration in which each agent has visited all nodes and returned to its starting location. In...
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APPLIED ENERGY
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Static and dynamic concrete calculations: Breakable aggregates in DEM model
PublikacjaThe paper deals with the calculations of a 3-point bending beam under static and dynamic loads. The real microstructure was obtained from laboratory tests using micro-tomography images. The quasi-static results were compared directly with experimental data at both macro and micro levels. Subsequently, higher strain rates were applied to investigate dynamic effects. The study focused on the influence of dynamic loading on the macroscopic...
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Wybrane metody diagnostyki łożysk silników indukcyjnych oparte o pomiar prądu
PublikacjaW artykule zawarto przegląd wybranych metod diagnostyki łożysk silnika indukcyjnego, bazujących na pomiarach prądu zasilającego. Jedno z nowych rozwiązań przetwarzania sygnałów zostało zaadaptowane przez autorów do stosowanego przez nich systemu diagnostycznego. Wyniki wstępnych badań symulacyjnych zweryfikowanych badaniami na rzeczywistym obiekcie wskazują, że rozwiązanie to ułatwia diagnozowanie. Autorzy zamierzają prowadzić...
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The reductivity of the transition metals - calculations
Dane BadawczeThe dataset includes the reduction enthalpy and Gibbs energy simulated for Co, Cu, Fe, La, Mo, Ni, Sr, Ti, and W from oxide form into metallic form in hydrogen. Simulations were performed using HSC Chemistry software.
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Collaborative development model and strategies of multi-energy industry clusters: Multi-indicators analysis affecting the development of coastal energy clusters
PublikacjaThe paper explores Coastal Energy-Based Industrial Clusters (EBICs) and their role in advancing energy efficiency and sustainability through collaborative innovation. Economic growth theory and energy sustainability have been introduced into industrial clusters to illustrate indicators that have a greater impact on the development of EBICs. This paper proposes an EBICs development model based on the Cobb-Douglas function, in which...
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ENERGY AND BUILDINGS
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Design and Evaluation of the Compact and Autonomous Energy Subsystem of a Wave Energy Converter
PublikacjaThis paper presents the results of the design process focused on the development of the energy subsystem (ES) of a wave energy converter (WEC). The ES is an important electrical part that significantly affects the energy reliability and energy efficiency of the entire WEC device. The designed ES was intended for compact WECs powering IoT network devices working in the distributed grid. The developed ES is an electronic circuit...
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Clean energy in the European Union: Transition or evolution?
PublikacjaIn this paper, we analyse two phenomena. First, the relationship between greenhouse gases emission and effectiveness of the European Union energy policies and second the transition from the fossil fuels to renewable energy sources. We run two-step data analysis concerning 25 European Union member states in the period from 1990 to 2018. We use information on greenhouse gases emission, introduction of new energy policies, source...
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Isocyanate-Free Polyurethanes
PublikacjaIsocyanate-free polyurethanes (also called non-isocyanate polyurethanes, or NIPUs) are alternatives to the conventional (commercially used) polyurethanes synthesized using di- or polyisocyanates, polyols, and chain extenders with low molecular weight. The major routes of NIPUs’ synthesis involve polyaddition of cyclic carbonates and di- or polyamines, polycondensation of carbamates, and diols. The most important intermediates are...
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Energy policy and the role of bioenergy in Poland
PublikacjaPrzedstawiono sytuacje energetyczną kraju. Omówiono poszczególne sektory wytwarzania energii oraz zapotrzebowania na energię i paliwa. Omówiono przekształcenia sektorów energetycznych w Polsce na przestrzeni lat 1990-2002. Na tym tle przedstawiono techniczne, ekonomiczne, społeczne i prawne aspekty rozwoju energetyki źródeł odnawialnych a w szczególności opartych o bioenergię. Przedstawiono wnioski dla Polski płynące z dotychczasowych...
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Gross final energy demand from RES, broken down by type of energy
Dane BadawczeAccording to the forecasts of the Ministry of Economy, taking into account the macroeconomic situation and legal conditions (including the EU Program "20x20x20", the Act on Renewable Energy Sources and the Energy Efficiency Act), power plants producing energy based on renewable energy will gain in importance in the coming years. energy sources.
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RENEWABLE ENERGY
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Dynamic F-free Coloring of Graphs
PublikacjaA problem of graph F-free coloring consists in partitioning the vertex set of a graph such that none of the resulting sets induces a graph containing a fixed graph F as an induced subgraph. In this paper we consider dynamic F-free coloring in which, similarly as in online coloring, the graph to be colored is not known in advance; it is gradually revealed to the coloring algorithm that has to color each vertex upon request as well...
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Decentralized Microgrid Energy Management System with Market-Based Energy Trade System
PublikacjaThis paper presents a decentralized energy management system for a power microgrid, which integrates individual users, who own renewable energy sources and energy storages. The purpose of the system is to make optimal use of available resources to cover the electricity needs of the whole microgrid. Thanks to the energy exchange system, in addition to exchanges with the distribution network, the system also allows trades within...
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The hydrodynamic pressure field of the ship Zodiak, measurements and calculations
PublikacjaThe article presents the results of measurements of the slowly changing hydrodynamic pressure field HPF generated by the movement of the ship, Zodiak, in the Bay of Gdansk. The measurement results have been obtained in the framework of the program of the work in Siramis, under the auspices of the European Defence Administration of the EU, by the research team of the Naval Academy in Gdynia. The measurement results were compared with...
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Independence in uniform linear triangle-free hypergraphs
PublikacjaThe independence number a(H) of a hypergraph H is the maximum cardinality of a set of vertices of H that does not contain an edge of H. Generalizing Shearer’s classical lower bound on the independence number of triangle-free graphs Shearer (1991), and considerably improving recent results of Li and Zang (2006) and Chishti et al. (2014), we show a new lower bound for a(H) for an r-uniform linear triangle-free hypergraph H with r>=2.