Wyszukiwarka
Wyniki wyszukiwania dla: DATA SCALING
-
Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics
PublikacjaStatistical block copolymers, composed of donor (D) and acceptor (A) blocks, are a novel type of material for organic photovoltaics (OPVs) devices. In particular a new series of polymers based on PBTZT-stat-BDTT-8, recently developed by Merck, offers high solubility in different solvents, and a high power conversion efficiency (PCE) in different device architectures. Although it is known that the electronic properties of these...
-
Advanced Potential Energy Surfaces for Molecular Simulation
PublikacjaAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
-
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...
-
Implementation of Hermite-Ritz method and Navier’s Technique for Vibration of Functionally Graded Porous Nanobeam Embedded in Winkler-Pasternak Elastic Foundation Using bi-Helmholtz type of nonlocal elasticity
PublikacjaPresent study is devoted to investigating the vibration characteristics of Functionally Graded (FG) porous nanobeam embedded in an elastic substrate of Winkler-Pasternak type. Classical beam theory (CBT) or Euler-Bernoulli beam theory (EBT) has been incorporated to address the displacement of the FG nanobeam. Bi-Helmholtz type of nonlocal elasticity is being used to capture the small scale effect of the FG nanobeam. Further, the...
-
On Computationally-Efficient Reference Design Acquisition for Reduced-Cost Constrained Modeling and Re-Design of Compact Microwave Passives
PublikacjaFull-wave electromagnetic (EM) analysis has been playing a major role in the design of microwave components for the last few decades. In particular, EM tools allow for accurate evaluation of electrical performance of miniaturized structures where strong cross-coupling effects cannot be adequately quantified using equivalent network models. However, EM-based design procedures (parametric optimization, statistical analysis) generate...
-
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...
-
FeS-based nanocomposites: A promising approach for sustainable environmental remediation – Focus on adsorption and photocatalysis – A review
PublikacjaPopulation expansion, industrialization, urban development, and climate changes increased the water crisis in terms of drinking water availability. Among the various nanomaterials for nanoremediation towards water treatment, FeS-based nanocomposites have emerged as promising candidates in the adsorptive and photocatalytic removal of contaminants. This paper, therefore, evaluates the potential of FeS-based nanocomposites for environmental...
-
Synergistic effect of TiO2 photocatalytic advanced oxidation processes in the treatment of refinery effluents
PublikacjaDifferent types of photolytic and photocatalytic advanced oxidation processes (AOPs) were used for treatment of refinery effluents from bitumen production. The treatment efficiency was evaluated by analyzing chemical oxygen demand (COD), biological oxygen demand (BOD5), volatile organic compounds (VOCs) and sulfide ions concentration. The studies revealed a synergistic effect of application of external oxidants (O3, H2O2, O3/H2O2)...
-
Scale effect in the self-propulsion prediction for Ultra Large Container Ship with contra-rotating propellers
PublikacjaThis article addresses the problem of the scale effect for an Ultra Large Container Ship (ULCS) with a novel twin-crp-pod propulsion system. Twin-crp-pod steering-propulsion arrangement is an innovative solution that gains from three well-known systems: twin-propeller, contra-rotating propellers and pod propulsors. It is expected that applying the twin-crp-pod system to the analysed Ultra Large Container Ship will increase propulsion...
-
Exploring hydrogen energy systems: A comprehensive review of technologies, applications, prevailing trends, and associated challenges
PublikacjaExploring hydrogen energy and its associated technologies is a pivotal pathway towards achieving carbon neutrality. This article comprehensively reviews hydrogen production technologies, storage technologies, and end-use applications of hydrogen, based on the input energy source, operating conditions, conversion efficiency, energy density, and unit investment cost. The review also highlights the advantages, disadvantages, and technological readiness...
-
Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublikacjaWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
-
A framework for accelerated optimization of antennas using design database and initial parameter set estimation
PublikacjaThe purpose of this paper is to exploit a database of pre-existing designs to accelerate parametric optimization of antenna structures is investigated. Design/methodology/approach The usefulness of pre-existing designs for rapid design of antennas is investigated. The proposed approach exploits the database existing antenna base designs to determine a good starting point for structure optimization and its response sensitivities....
-
Metabolomic and antioxidant properties of different varieties and origins of Dragon fruit
PublikacjaDragon fruit has appealed much concern from consumers as a novelty fruit with potent nutritional and medicinal benefits. Dragon fruit quality warrants comprehensive evaluation, based on the contents of pigments and health- promoting natural compounds in different varieties. This study was aimed to evaluate the differences among dragon fruit varieties extracted with methanol–water (CD3OD-D2O) and methanol (CD3OD) by proton nuclear magnetic...
-
A Novel Versatile Decoupling Structure and Expedited Inverse-Model-Based Re-Design Procedure for Compact Single-and Dual-Band MIMO Antennas
PublikacjaMultiple-input multiple-output (MIMO) antennas are considered to be the key components of fifth generation (5G) mobile communications. One of the challenges pertinent to the design of highly integrated MIMO structures is to minimize the mutual coupling among the antenna elements. The latter arises from two sources, the coupling in the free space and the coupling currents propagating on a ground plane. In this paper, an array of...
-
Water retention curves of sandy soils obtained from direct measurements, particle size distribution, and infiltration experiments
PublikacjaAccurate information about soil water retention curves (SWRCs) of sands is essential for evaluating groundwater recharge and vulnerability to contamination in many shallow sandy aquifers which are widespread on post glacial areas in Northern Europe and North America. Pedotransfer functions (PTFs) allow to estimate SWRC from basic physical characteristics of soils, such as textural composition. However, in the case of clean sands...
-
Marek Czachor prof. dr hab.
Osoby