Temat: free enthalpy - Prolib Integro

Skocz do pozycji: 1.

Tytuł:: NOx and extremely low temperatures of charging
Autorzy:: Hlavna, V.
Kadak, M.
Mruk, A.
Tematy:: nitrogen oxides
theoretical analysis
extremely low temperatures
free enthalpy
combustion temperature; Pokaż więcej
Wydawca:: Instytut Techniczny Wojsk Lotniczych
Powiązania:: https://bibliotekanauki.pl/articles/243982.pdf Link otwiera się w nowym oknie
Opis:: The basis of basic research consists in the influence monitoring of unconventional (extremely low temperatures) charging intercooling on the selected ecological and economical parameters of a turbocharged internal combustion engine in the specific operational conditions (periodic starts and stops). The paper deals with the influence of the mentioned temperatures from the point of view of the harmful gaseous emissions production withfocus on NOx. The theoretical analysis, consequential mathematical modelling (in Fluent) of the utilizing of the extremely low temperatures of charging after the intercooler in the range from 30°C to near above zero temperatures of the turbocharged engine should define the changes trends in its power parameters and exhaust gas emissions production mostly NOx. At the same time it should consider the influence of the extremely low temperatures of charging on the engine inner corrosion at the periodic engine starts and stops. The mathematical model should allow alternatively solving possible risks resulting from the proposal newness and originality. From the proposal it is expected to obtain more effective energy utilization, the decrease of the environment ecological load compared with the standard solution and the possibility of creation of the permanent sustainable energetic system. The possibilities of the design solution for the system of extremely low temperatures of air fuel mixture are also presented in the paper.
Dostawca treści:: Biblioteka Nauki

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Tytuł:: An Attempt to Use Various Metallurgical Slags in the Modification Processes of Casting Alloys
Autorzy:: Sitko, Jacek
Tematy:: surface modification
metallurgical slags
cobalt aluminate
nickel alloys
aluminium alloys
free enthalpy
microstructure; Pokaż więcej
Wydawca:: Polska Akademia Nauk. Czytelnia Czasopism PAN
Powiązania:: https://bibliotekanauki.pl/articles/2049130.pdf Link otwiera się w nowym oknie
Opis:: The paper presents preliminary results of research on the use of certain smelting slags in the process of modification of casting alloys, leading to a change in the structure of these alloys and improvement of their mechanical and operational properties. the positive effect of ground copper slag with a fraction below 0.1 mm on the effect of modifying the hypoeutectic silumin AlSi7Mg towards changing the morphology of coarse-grained eutectic to fine-dispersive was demonstrated. the modifying effect also applies to the pre-eutectic α phase and results in the formation of additional crystallization sites (nucleation process), which was demonstrated by the thermal ATD solidification analysis, showing an increase in the temperature Tliq and TE max. The positive and noticeable influence of the mixture of copper and steel slag on the surface modifying effect of fragmentation of the structure was demonstrated in casting nickel superalloy IN-713C. Based on the results of research conducted so far on the modifying effect of cobalt aluminate, a hypothetical model of the impact of reduced metallic components of the applied metallurgical slags on the nucleation process and shaping of the microstructure of nickel alloys was developed.
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 3.

Tytuł:: Validation of parameterization for small-molecule ligands of biological significance: alcohols and esters in empirical force fields OPLS-AA and CHARMM-36
Walidacja parametryzacji ligandów drobnocząsteczkowych o znaczeniu biologicznym: alkohole i estry w empirycznych polach siłowych OPLS-AA oraz CHARMM-36
Autorzy:: Kowalewski, Kamil
Opis:: Poniższa praca obejmuje kompleksową ocenę jakości parametryzacji wybranych alkoholi i estrów o istotnym znaczeniu biologicznym. Ocena zależy od dokładności odtwarzania wybranych parametrów termodynamicznych i kinetycznych, takich jak gęstość, entalpia parowania, energia swobodna hydratacji oraz współczynnik dyfuzji translacyjnej. W pracy zastosowano metodę symulacji dynamiki molekularnej a cząsteczki badanych alkoholi i estrów sparametryzowano w dwóch popularnych polach siłowych: OPLS-AA oraz CHARMM 36. Znaczenie biologiczne analizowanych alkoholi i estrów zobrazowano na podstawie analizy zasobów wybranych baz danych biologicznych, w szczególności PDB. W ocenie jakości parametryzacji wzięto pod uwagę wyniki analizy ruchliwości konformacyjnej cząsteczek obejmujące profile energetyczne rotamerów pozwalające zidentyfikować minima lokalne i bariery energetyczne między nimi.
The present study titled: "Validation of parametrization for small-molecule ligands of biological significance: alcohols and esters in empirical force fields OPLS-AA and CHARMM 36" undertakes a comprehensive evaluation of the quality of parametrization for selected alcohols and esters with significant biological importance. The assessment relies on the precise reproduction of key thermodynamic and kinetic parameters, such as density, enthalpy of vaporization, free energy of hydration, and translational diffusion coefficient. The employed methodology involves molecular dynamics simulations, with the investigated alcohols and esters being parametrized in the two popular force fields: OPLS-AA and CHARMM 36. The biological relevance of the analyzed alcohols and esters is depicted through and examination of curated databases, particularly emphasizing the PDB. The quality assessment of parametrization takes into consideration the outcomes of conformational mobility analysis, including energy profiles of rotamers, which enable identification of local minima and energy barriers between them.
Dostawca treści:: Repozytorium Uniwersytetu Jagiellońskiego

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