60 research outputs found
Application of the ETS-NOCV method based on DFT calculations in static and dynamic approach to modeling the electronic structure and reactivity of systems with potential technological importance
No full textTheoretical Study on the Thermal Degradation Process of Nylon 6 and Polyhydroxybutyrate
No full textThis work presents the study of the thermal degradation process of two selected polymers: nylon 6 and polyhydroxybutyrate (PHB), representatives of polyamides and polyesters, frequently used nowadays. It is extremely important to specify optimal conditions that would allow a non-toxic and fast reprocessing of polymers in the plastic industry. The Density Functional Theory (DFT) method and a set of various computational details were applied to investigate the influence of the solvent presence and the rise of temperature on the thermodynamics of the degradation process. Obtained results were compared for both of the studied polymers, highlighting observed similarities. External conditions leading to the spontaneity of the nylon 6 thermal degradation process have been estimated. The results described in this paper can be useful in future research works investigating biodegradation conditions of the studied polymers
Live, reign, rule – the Church of Our Lady of Health in Gornja Brela from excavation to presentation
No full textGodine 2019. pokrenut je projekt zaštite i obnove ruševne crkvice Gospe od Zdravlja, smještene u Gornjim Brelima. Projekt je podijeljen u faze popisno-registracijske obrade, analitičke i plansko-projektne obrade, izvedbe arheoloških radova, izvedbe radova obnove te prezentacije, stalnog održavanja i inspekcije. Osim dvije potonje, sve su projektne faze do vremena pisanja ovog rada provedene. U radu se donosi prikaz tih provedenih i planiranih faza te specifičnih koraka u metodologiji zaštiti crkvice. Uz opis tijeka, rad je obogaćen teorijskim raspravama o kulturnim krajolicima, buffer zonama i metodologiji zaštite spomenika. Riječ je o interdisciplinarnom, istraživačko-praktičnom tipu rada, u kojem je autorica aktivno sudjelovala u čitavom tijeku zaštite crkvice.In 2019, the project of preservation and restoration of the ruined church of Our Lady of Health, located in Gornja Brela, was launched. It was divided into phases of census-registration processing, analytical and project-planning processing, archeological works, restoration works and the phase of presentation, continuous maintenance and inspection. Except for the latter two, all project phases had been completed by the time this paper was written. The paper presents these implemented and planned phases and specific steps in the methodology of preserving the church. In addition to the description of the course, it is enriched with theoretical discussions on cultural landscapes, buffer zones and the methodology of monument preservation. The paper is based on interdisciplinary research and active participation of the author throughout the project of preserving the church
ETS-NOCV decomposition of the reaction force for double-proton transfer in formamide-derived systems
No full textAb initio study of H-bond dynamics in three-component crystals comprising polycationic chains
No full textEffective Resource Allocation in Parallel Quantum-Chemical Calculations
No full textKey factors affecting the parallel efficiency of archetypical quantum-chemical calculations are discussed. Effective load balancing schemes are proposed. Introduction of the memory affinity to the balancing process is shown to result in super-linear scaling
Born-Oppenheimer molecular dynamics studies of ferroelectric phase transition in ammonium sulphate
No full textDisplacive or order-disorder phase transition? The H-bond dynamics in multicaloric ammonium sulfate
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