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Search results for: CULTIVATION-MICROSCOPIC-METAGENOMIC APPROACH, FUNCTIONAL GENES
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Graphene-Coated PVDF Membranes: Effects of Multi-Scale Rough Structure on Membrane Distillation Performance
PublicationGraphene-coated membranes for membrane distillation have been fabricated by using a wet-filtration approach. Graphene nanoplatelets have been deposited onto PVDF membrane surfaces. Morphology and physicochemical properties have been explored to evaluate the changes in the surface topography and related effects on the membrane performance in water desalination. The membranes have been tested in membrane distillation plants by using...
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Density functional LCAO calculations of vibrational modes and phonon density of states in the strained single-layer phosphorene
PublicationThe paper presents an investigation of phosphorene under axial strain on the phonon density of states and vibrational modes. The studies were performed by means of density functional theory (DFT) within the linear combination of atomic orbitals (LCAO). The strained models were constructed using optimised supercell techniques. The vibrational mode spectra were estimated for strains applied for both the zigzag and armchair directions...
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Bioactive and biodegradable cotton fabrics produced via synergic effect of plant extracts and essential oils in chitosan coating system
PublicationFunctional antibacterial textile materials are in great demand in the medical sector. In this paper, we propose a facile, eco-friendly approach to the design of antibacterial biodegradable cotton fabrics. Cotton fiber fabrics were enhanced with a chitosan coating loaded with plant extracts and essential oils. We employed Fourier-transform infrared (FTIR) and X-ray photoelectron spectroscopy (XPS), UV–Vis spectrophotometry, optical...
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Combined Long-Period Fiber Grating and Microcavity In-Line Mach–Zehnder Interferometer for Refractive Index Measurements with Limited Cross-Sensitivity
PublicationThis work discusses sensing properties of a long-period grating (LPG) and microcavity in-line Mach–Zehnder interferometer (µIMZI) when both are induced in the same single-mode optical fiber. LPGs were either etched or nanocoated with aluminum oxide (Al2O3) to increase its refractive index (RI) sensitivity up to ≈2000 and 9000 nm/RIU, respectively. The µIMZI was machined using a femtosecond laser as a cylindrical cavity (d = 60...
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublicationWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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Multi-Criteria Approach in Multifunctional Building Design Process
PublicationThe paper presents new approach in multifunctional building design process. Publication defines problems related to the design of complex multifunctional buildings. Currently, contemporary urban areas are characterized by very intensive use of space. Today, buildings are being built bigger and contain more diverse functions to meet the needs of a large number of users in one capacity. The trends show the need for recognition of...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn 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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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublicationThis 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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Novel DNA-binding protein from Nanoarchaeum equitans Kin4-M binds all kinds of nucleic acids
PublicationNanoarchaeum equitans is the only known representative of Archaea phylum Nanoarchaeota and stands out as one of the tiniest known living organism. What is more it has smallest genome, which is only 490.885 base pairs long. It is also one of the most compact genomes. According to predictions about 95% of the DNA encodes proteins or stable RNA. Nanoarchaeum equitans lacks genes for most vital metabolic pathways including lipid, cofactor,...
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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublicationOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...
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Simulation-driven size-reduction-oriented design of multi-band antennas by means of response features
PublicationThis study addresses the problem of explicit size reduction of multi-band antennas by means of simulation-driven optimisation. The principal difficulty of electromagnetic (EM)-based miniaturisation of multi-band antennas is that several resonances have to be controlled independently (both in terms of their frequency allocation and depth) while attempting to reduce physical dimensions of the structure at hand. The design method...
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Hierarchical predictive control of integrated wastewater treatment systems
PublicationThe paper proposes an approach to designing the control structure and algorithms for optimising control of integrated wastewater treatment plant-sewer systems (IWWTS) under a full range of disturbance inputs. The optimised control of IWWTS allows for significant cost savings, fulfilling the effluent discharge limits over a long period and maintaining the system in sustainable operation. Due to the specific features of a wastewater...
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Neural Approximators for Variable-Order Fractional Calculus Operators (VO-FC)
PublicationThe paper presents research on the approximation of variable-order fractional operators by recurrent neural networks. The research focuses on two basic variable-order fractional operators, i.e., integrator and differentiator. The study includes variations of the order of each fractional operator. The recurrent neural network architecture based on GRU (Gated Recurrent Unit) cells functioned as a neural approximation for selected...
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Flow cytometric approach to evaluate the impact of hydro-technical concrete compounds’ release to the freshwater microbiome
PublicationThe aim of this research was to test the potential of applying a flow cytometric procedure to evaluate the impact of concrete compounds’ release to the freshwater microbiome. Cells from the collected samples were stained with a fluorogenic redox indicator dye that measures the redox potential of microbial cells. This novel approach was combined with the assessment of microorganisms’ penetration into the internal structures of concrete...
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Religious social action and its organizational profiles
PublicationPurpose Social action implemented by the Church via its affiliated entities, foundations and associations may be viewed as a uniform activity. In reality, however, several organizational profiles exist that depend on the origin of these organizations (lay or religious), the scope of their activities (local or general) and their dependence on resources (whether from public administration or civil society). The paper aims to discuss...
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Phytoecdysteroid containing plants – a source of bioactive compounds with potential anticarcinogenic effects
PublicationEcdysteroids are a group of steroids synthesized in inver- tebrates as molting hormones and also in some plants as secondary metabolites acting as a defense against parasites. These compounds do not naturally occur in mammals and are not structurally related to mammalian steroid hor- mones, consequently do not activate mammalian hormone receptors. Ecdysteroids exhibit very low toxicity to mam- mals and to date no serious side effects...
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Musical inspiration in contemporary architecture - to build a music and to hear an architecture
PublicationThe goal of this research is chosen from a wide range of subjects within two fields of knowledge on the crossroads between music and architecture There are many designs in modern contemporary architecture that would illustrate the relationship between music and architecture, mainly through musical inspiration. The article shows contemporary musical and architectural discussion that cross over from the theoretical to the practical...
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Thermal and technological aspects of double face grinding of Al2O3 ceramic materials
PublicationDouble face grinding with planetary kinematics is a process to manufacture workpieces with plan parallel functional surfaces, such as bearing rings or sealing shims. In order to increase the economic efficiency of this process, it has to be advanced permanently. The temperature in the contact zone of most grinding processes has a huge influence on the process efficiency and the workpiece qualities. In contrast to most grinding...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublicationWe 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...
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The overexpression of CPR and P450 3A4 in pancreatic cancer cells changes the metabolic profile and increases the cytotoxicity and pro-apoptotic activity of acridine antitumor agent, C-1748
PublicationDrug resistance is one of the major cause of pancreatic cancer treatment failure. Thus, it is still imperative to develop new active compounds and novel approach to improve drug efficacy. Here we present 9-amino-1-nitroacridine antitumor agent, C-1748, developed in our laboratory, as a candidate for pancreatic cancer treatment. We examined (i) the cellular response of pancreatic cancer cell lines: Panc-1, MiaPaCa-2, BxPC-3 and...
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White light thermoplasmonic activated gold nanorod arrays enable the photo-thermal disinfection of medical tools from bacterial contamination
PublicationThe outspread of bacterial pathogens causing severe infections and spreading rapidly, especially among hospitalized patients, is worrying and represents a global public health issue. Current disinfection techniques are becoming insufficient to counteract the spread of these pathogens because they carry multiple antibiotic-resistance genes. For this reason, a constant need exists for new technological solutions that rely on physical...
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In Search of Naval Beauty. Historical Study of Ship Architecture
PublicationDesigning ships is no mean achievement. In the old days, constructors focused on making their ships visually appealing, while paying scant regard to the living conditions of the crew. Such an approach reflected the state of the art in ship building at the time as well as the social order prevalent in those days. A breakthrough came no earlier than at the turn of the 19th / 20th centuries. The industrial revolution brought along...
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Manifestation of Intermolecular Interactions in the IR Spectra of 2- and 4-Methylmethcathinones Hydrochlorides: DFT Study and Hirshfeld Surfaces Analysis
PublicationThis paper reports a Hirshfeld surfaces analysis of crystalline 2- and 4-methylmethcathinone (2-MMC and 4-MMC) hydrochlorides to analyze NH∙Cl and CH∙∙∙Cl intermolecular interactions and approve the formation of the NН2+–Cl– salt fragment in both 2-MMC∙HCl and 4-MMC∙HCl crystals. Two isomeric dimers were separated from the corresponding crystal packing to model IR spectra of the crystalline 2-MMC∙HCl...
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Diagnostic system of wheeled tractors detecting four defect's categories
PublicationIn a classical approach to damage diagnosis, the technical condition of an analyzed machine is identified based on the measured symptoms, such as performance, thermal state or vibration parameters. In wheeled tractor the fundamental importance has monitoring and diagnostics during exploitation concerning technical inspection and fault element localizations. The main functions of a diagnostic system are: monitoring tractor components...
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Biomass-Derived Nitrogen Functionalized Carbon Nanodots and Their Anti-Biofouling Properties
PublicationThe prevalence of the antibiotic resistant bacteria remains a global issue. Cheap, sustainable and multifunctional antibacterial membranes are at the forefront of filtrating materials capable of treating multiple flow streams, such as water cleansing treatments. Carbon nanomaterials are particularly interesting objects shown to enhance antibacterial properties of composite materials. In this article, amino-functionalized, photoluminescent...
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Contemporary bottom-up tools for public spaces activation. Współczesne oddolne narzędzia aktywizacji przestrzeni publicznych
PublicationThis article attempts to figure out the current understanding of public spaces and the contemporary tools for bottom-up activation of public spaces to make them more friendly and functional. The paper investigates contemporary public spaces' challenges and what tools can be used to improve them. In this research, the main issue will be the question: what kind of tools and actions can be offered to maintain the quality of public...
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A DFT+U study of carbon nanotubes under influence of a gate voltage
PublicationA possibility of appearance of antiferromagnetic ordering in armchair carbon nanotubes and graphene is studied using density functional theory within a DFT+U approach. It is shown that the Coulomb repulsion between electrons in the -orbitals of graphene would need to reach a threshold value of ,...
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Structure-based design and evaluation of novel N-phenyl-1H-indol-2-amine derivatives for fat mass and obesity-associated (FTO) protein inhibition
PublicationFat mass and obesity-associated (FTO) protein contributes to non-syndromic human obesity which refers to excessive fat accumulation in human body and results in health risk. FTO protein has become a promising target for anti-obesity medicines as there is an immense need for the rational design of potent inhibitors to treat obesity. In our study, a new scaffold N-phenyl-1H-indol-2-amine was selected as a base for FTO protein inhibitors...
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Planning the City Against Barriers. Enhancing the Role of Public Spaces
PublicationContemporary cities are being fragmented by growing number of technical barriers like roads, railways, infrastructural objects, that generate variety of problems of different nature. The aim of the research is to present the issues connected with such barriers in the city and the ways of solving them. Main problems are e.g.: the destruction of the complexity of urban fabric, functional disadvantages, environmental and landscape...
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Biochemical assays of intensified methane content in biogas from low-temperature processing of waste activated sludge
PublicationAnaerobic digestion (AD) is implemented as an important ‘waste to energy’ approach for converting organic-rich byproducts such as sewage sludge into biogas and nutrient-rich digestate. Sewage sludge consists of primary sludge and waste activated sludge (WAS), and low biodegradability of WAS limits methane production. This study presents the influence of the low-temperature pretreatment (LT-PT) of WAS on the efficiency of AD. Different...
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Release of Encapsulated Bioactive Compounds from Active Packaging/Coating Materials and Its Modeling: A Systematic Review
PublicationThe issue of achieving controlled or targeted release of bioactive compounds with specific functional properties is a complex task that requires addressing several factors, including the type of bioactive, the nature of the delivery system, and the environmental conditions during transportation and storage. This paper deals with extensive reporting for the identification of original articles using Scopus and Google Scholar based...
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Electrochemistry from first-principles in the grand canonical ensemble
PublicationProgress in electrochemical technologies, such as automotive batteries, supercapacitors, and fuel cells, depends greatly on developing improved charged interfaces between electrodes and electrolytes. The rational development of such interfaces can benefit from the atomistic understanding of the materials involved by first-principles quantum mechanical simulations with Density Functional Theory (DFT). However, such simulations are...
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Application of the Msplitmethod for filtering airborne laser scanning data-sets to estimate digital terrain models
PublicationALS point cloud filtering involves the separation of observations representing the physical terrain surface from those representing terrain details. A digital terrain model (DTM) is created from a subset of points representing the ground surface. The accuracy of the generated DTM is influenced by several factors, including the survey method used, the accuracy of the source data, the applied DTM generation algorithm, and the survey...
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On Accelerated Metaheuristic-Based Electromagnetic-Driven Design Optimization of Antenna Structures Using Response Features
PublicationDevelopment of present-day antenna systems is an intricate and multi-step process requiring, among others, meticulous tuning of designable (mainly geometry) parameters. Concerning the latter, the most reliable approach is rigorous numerical optimization, which tends to be re-source-intensive in terms of computing due to involving full-wave electromagnetic (EM) simu-lations. The cost-related issues are particularly pronounced whenever...
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Application of Msplit method for filtering airborne laser scanning data sets to estimate digital terrain models
PublicationALS point cloud filtering involves the separation of observations representing the physical terrain surface from those representing terrain details. A digital terrain model (DTM) is created from a subset of points representing the ground surface. The accuracy of the generated DTM is influenced by several factors, including the survey method used, the accuracy of the source data, the applied DTM generation algorithm, and the survey...
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A machine learning approach to classifying New York Heart Association (NYHA) heart failure
PublicationAccording to the European Society of Cardiology, globally the number of patients with heart failure nearly doubled from 33.5 million in 1990 to 64.3 million in 2017, and is further projected to increase dramatically in this decade, still remaining a leading cause of morbidity and mortality. One of the most frequently applied heart failure classification systems that physicians use is the New York Heart Association (NYHA) Functional...
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Connected & Automated Urban Mobility, Zombie Cars and Kitchen Knives: Will Autonomous Automobiles, Self-Driving Car-Sharing and Ride-Hailing, and Driverless Shuttles Harm Cities?
PublicationThere is a deficiency of supportive evidence to verify thesis that cities are prepared for mobility revolution which already begun and will advance exponentially. Furthermore, present revisions mostly emphasize how emerging mobility solutions will alter transport efficiency or affect mass transit usage, rather than on urban morphology, metropolitan society, nor local communities. Author is thoroughly concerned that municipalities...
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Modernization of historic healthcare buildings
PublicationThe practice of transforming and adapting the existing healthcare facilities to meet the growing demands of modern medicine applies not only to buildings of historical value. Of course, one can set a time point from which hospitals, erected mostly with industrialized technologies, undergo upgrades for better or worse effect. Existing healthcare buildings or facilities, including historic ones, have to be refurbished and adapted...
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The Changing Nature of In‐Between Spaces in the Transformation Process of Cities
PublicationIn the in‐between spaces of cities, there are many problems of various nature and scale: functional, spatial, economic, environmental, visual, and social. There are also some hidden potentials that can be activated. The aim of the article is to explore the possibilities of solving existing problems and to show the possibilities of using the potentials of in‐between spaces with regard to the changing nature of a city. The article,...
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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublicationDensity 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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Optical and photocatalytic properties of rare earth metal-modified ZnO quantum dots
PublicationA series of novel ZnO quantum dots modified with rare earth metals was successfully prepared by a simple sol-gel approach. The effects of types (Eu, Er, Tb, Yb, Ho, La) and amounts (from 0.09 to 0.45 mmol) of lanthanides on the optical properties, structural characterization and photocatalytic activity of ZnO/RE QDs were systematically investigated. The X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Fourier transform...
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Elastic scattering of electrons by water: An ab initio study
PublicationIn this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the ability of calculating accurate wave functions for continuum states of polycentric systems via the solution of the Lippmann-Schwinger equation, including both the correlation effects and multi-scattering...
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Engineering boron and nitrogen codoped carbon nanoarchitectures to tailor molecularly imprinted polymers for PFOS determination
PublicationPer- and polyfluoroalkyl substances (PFAS) have gained significant attention as emerging contaminants due to their persistence, abundance, and adverse health effects. Consequently, the urgent need for ubiquitous and effective sensors capable of detecting and quantifying PFAS in complex environmental samples has become a priority. In this study, we present the development of an ultrasensitive molecularly imprinted polymer (MIP)...
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Determination of trace levels of eleven bisphenol A analogues in human blood serum by high performance liquid chromatography–tandem mass spectrometry
PublicationChemicals showing structural or functional similarity to bisphenol A (BPA), commonly called BPA analogues, have recently drawn scientific attention due to their common industrial and commercial application as a substitute for BPA. In the European Union, the use of BPA has been severely restricted by law due to its endocrine disrupting properties. Unfortunately, it seems that all BPA analogues show comparable biological activity,...
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Functional fluorine-doped tin oxide coating for opto-electrochemical label-free biosensors
PublicationSensors operating in multiple domains, such as optical and electrochemical, offer properties making biosensing more effective than those working in a single domain. To combine such domains in one sensing device, materials offering a certain set of properties are required. Fluorine-doped tin oxide (FTO) thin film is discussed in this work as functional optically for guiding lossy modes and simultaneously electrochemically, i.e....
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Honey antibacterial activity: A neglected aspect of honey quality assurance as functional food
PublicationBackground Honey is considered as a functional food with health-promoting properties. Its potent antibacterial and antibiofilm effects are the major attributes of so called ‘medical-grade honey’ which is topically used for the treatment of burns, wounds and skin disorders. Nevertheless, the current set of honey quality parameters adopted in the European Union do not include its biological properties. Furthermore, in light of the...
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Sewage sludge co-pyrolysis with agricultural/forest residues: A comparative life-cycle assessment
PublicationThis study aims to determine the sustainability and energy efficiency of co-pyrolysis scenarios as treatment processes for municipal sewage sludge through a life cycle assessment (LCA). In addition, sensitivity and energy recovery analyses are conducted to determine the possible methods for optimizing the co-pyrolysis process from a circular bioeconomy perspective. Corncob and wood residue have been selected as potential co-feed...
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Architects and urban planners in the face of energy transition - smart cities energy aspects in shaping building structures and cities
PublicationContemporary architects and urban planners are facing steadily increasing challenges. The growing problems around environmental issues, shrinking natural resources and climate action are just some of them. Currently, planning should also include balancing with all the aspects of sustainable development such as not only the environmental issues, but also social and economic ones. How to meet them in the era of energy transition...
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Art and Healthcare - Healing Potential of Artistic Interventions in Medical Settings
PublicationThe stereotype of a machine for healing seems to be well rooted in common thinking and social perception of hospital buildings. The technological aspect of healthcare architecture has been influenced for several years by three major factors. The first is linked to the necessity of providing safety and security in the environment of elevated epidemiological risk. The second concerns the need for incorporating advanced technology...