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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublikacjaDensity functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has non-zero charge, electrical neutrality has to be imposed, and this is often done via a uniform background charge of opposite sign (“jellium”). This artificial neutralization does not occur in reality, where a different...
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Inverse Nonlinear Eigenvalue Problem Framework for the Synthesis of Coupled-Resonator Filters With Nonresonant Nodes and Arbitrary Frequency-Variant Reactive Couplings
PublikacjaA novel, general circuit-level description of coupledresonator microwave filters is introduced in this article. Unlike well-established coupling-matrix models based on frequency-invariant couplings or linear frequency-variant couplings (LFVCs), a model with arbitrary reactive frequencyvariant coupling (AFVC) networks is proposed. The engineered formulation is more general than prior-art ones—with the only restriction that the coupling...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublikacjaWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Karolina Lademann mgr
OsobyCurriculum vitae
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Techno-economic evaluation of combined cycle gas turbine and a diabatic compressed air energy storage integration concept
PublikacjaMore and more operational flexibility is required from conventional power plants due to the increasing share of weather-dependent renewable energy sources (RES) generation in the power system. One way to increase power plant’s flexibility is integrating it with energy storage. The energy storage facility can be used to minimize ramping or shutdowns and therefore should lower overall generating costs and CO2 emissions. In this article,...
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Semantics for an Interdisciplinary Computation
PublikacjaSemantics for an interdisciplinary computation is becoming increasingly difficult to capture while dealing with multi-domain problems. Expertise from Computer Science, Computer Engineering, Electrical Engineering, and other disciplines merges as engineering challenges in modern systems, such as, Cyber-Physical Systems, Smart Cities, and Bionic Systems must be tackled in a methodological manner. In this paper, a paradigm for formalization...
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Matematyka na zajęciach z arkuszy kalkulacyjnych
PublikacjaNa zajęciach, zarówno w szkole, jak i na uczelni, do pokazania technicznej strony użycia arkusza kalkulacyjnego, tj.dostępnych funkcjonalności oraz organizacji danych, często wykorzystuje się proste zadania matematyczne. W naszym artykule zwracamy uwagę na potrzebę rozumienia przez użytkowników arkuszy kalkulacyjnych pojęć matematycznych, które umożliwiają odpowiednie przygotowanie danych oraz zinterpretowanie uzyskanych za pomocą...