Wyszukiwarka
Filtry
wszystkich: 497
wybranych: 435
Wyniki wyszukiwania dla: DECOMPOSITION
-
Arsenic-Based Warfare Agents: Production, Use, and Destruction
PublikacjaSince the beginning of time, civilizations have looked for more creative ways to dominate and defeat their enemies. The rapid development of the chemical industry just before the Second World War started the era of modern chemical weapon production based on poisons, including toxic arsenic compounds. This paper provides a detailed overview of the production, usage and destruction of this dangerous chemical weapon. Milestones include:...
-
Wild oscillations in a nonlinear neuron model with resets: (II) Mixed-mode oscillations
PublikacjaThis work continues the analysis of complex dynamics in a class of bidimensional nonlinear hybrid dynamical systems with resets modeling neuronal voltage dynamics with adaptation and spike emission. We show that these models can generically display a form of mixed-mode oscillations (MMOs), which are trajectories featuring an alternation of small oscillations with spikes or bursts (multiple consecutive spikes). The mechanism by...
-
Why do G-quadruplexes dimerize through the 5’-ends? Driving forces for G4 DNA dimerization examined in atomic detail
PublikacjaG-quadruplexes (G4) are secondary structures formed by guanine-rich nucleic acid sequences and shown to exist in living cells where they participate in regulation of gene expression and chromosome maintenance. G-quadruplexes with solvent-exposed guanine tetrads show the tendency to associate together through cofacial stacking, which may be important for packaging of G4-forming sequences and allows for the design of higher-order...
-
The Role of Electron Transfer in the Fragmentation of Phenyl and Cyclohexyl Boronic Acids
PublikacjaIn this study, novel measurements of negative ion formation in neutral potassium-neutral boronic acid collisions are reported in electron transfer experiments. The fragmentation pattern of phenylboronic acid is comprehensively investigated for a wide range of collision energies, i.e., from 10 to 1000 eV in the laboratory frame, allowing some of the most relevant dissociation channels to be probed. These studies were performed in...
-
Reactivity of Diimido Complexes of Molybdenum and Tungsten towards Lithium Derivatives of Diphosphanes and Triphosphanes
PublikacjaThe reaction of R2P–P(SiMe3)Li (R = tBu, iPr) with the diimido molybdenum complex [(ArN)2MoCl2·dme] (Ar = 2,6-iPr2C6H3; dme = 1,2-dimethoxyethane) yielded the side-oncoordinated phosphanylphosphinidene anionic complexes [(2,6-iPr2C6H3N)2Mo(Cl)(η2-P=PR2)]– (7Mo, 8Mo). The thermal decomposition of [(2,6-iPr2C6H3N)2M(Cl)(η2-P=PR2)]–[M = Mo (7Mo), W (8W)] to [(2,6-iPr2C6H3N)2M(Cl)(1,2-η-tBu2P=P–PtBu2)] [M = Mo (3Mo), W (3W)] was investigated...
-
EFFECT OF SURFACE STATE AND STRESS ON AN OXIDATION OF THE ZIRCALOY-2 ALLOY
PublikacjaZr alloys are widely used as materials for nuclear fuel pellets in the nuclear industry. In the case of the LOCA or RIA happen, a temperature may locally reach high values. Even if the high temperature maintains shortly, the zirconium oxides may become permeable, absorb hydrogen appearing in cooling water from decomposition reaction and crack because of formation and brittle failure of hydrides. Such model cannot so far take into...
-
Various types of semiconductor photocatalysts modified by CdTe QDs and Pt NPs for toluene photooxidation in the gas phase under visible light
PublikacjaA novel synthesis process was used to prepare TiO2 microspheres, TiO2 P-25, SrTiO3 and KTaO3 decorated by CdTe QDs and/or Pt NPs. The effect of semiconductor matrix, presence of CdTe QDs and/or Pt NPs on the semiconductor surface as well as deposition technique of Pt NPs (photodeposition or radiolysis) on the photocatalytic activity were investigated. The as-prepared samples were characterized by X-ray powder diffractometry (XRD),...
-
Towards understanding the role of peroxide initiators on compatibilization efficiency of thermoplastic elastomers highly filled with reclaimed GTR
PublikacjaThermoplastic elastomers based on recycled high density polyethylene (rHDPE) and styrene-butadiene-styrene (SBS) block copolymer were highly filled with reclaimed ground tire rubber (RR). The impact of various organic peroxides (dicumyl peroxide (DCP), benzoyl peroxide (BP) and di-tert-butyl peroxide (DB)), applied as free-radical initiators, on the processing, structure and performance properties of rHDPE/SBS/RR blends was investigated....
-
Communication: Inside the water wheel: Intrinsic differences between hydrated tetraphenylphosphonium and tetraphenylborate ions
PublikacjaTetraphenylphosphonium tetraphenylborate (TPTB) is a common reference electrolyte in physical chemistry of solutions allowing for a convenient partitioning of thermodynamic properties into single-ion contributions. Here, we compute on the basis of ab initio molecular dynamics simulations the infrared (IR) spectra for hydrated constituent ions of the TPTB assumption. Using spectral decomposition techniques, we extract important...
-
Multi-GPU UNRES for scalable coarse-grained simulations of very large protein systems
PublikacjaGraphical Processor Units (GPUs) are nowadays widely used in all-atom molecular simulations because of the advantage of efficient partitioning of atom pairs between the kernels to compute the contributions to energy and forces, thus enabling the treatment of very large systems. Extension of time- and size-scale of computations is also sought through the development of coarse-grained (CG) models, in which atoms are merged into extended...
-
Thin layer of ordered boron-doped TiO2 nanotubes fabricated in a novel type of electrolyte and characterized by remarkably improved photoactivity
PublikacjaThis paper reports a novel method of boron doped titania nanotube arrays preparation by electrochemical anodization in electrolyte containing boron precursor – boron trifluoride diethyl etherate (BF3 C4H10O), simultaneously acting as an anodizing agent. A pure, ordered TiO2 nanotubes array, as a reference sample, was also prepared in solution containing a standard etching compound: ammonium fluoride. The doped and pure titania...
-
Experimental and numerical analysis of the pyrolysis dynamics of a single wood particle: presentation of the radiographic technique
PublikacjaPyrolysis is an oxygen-free process for the thermal decomposition of raw materials. The heat conduction and flow of pyrolysis products (i.e., the gas fraction and liquid vapour generated during pyrolysis) influence the process and products. In this work, the influence of the orientation of wooden particle fibres with respect to the direction of the heat source on the dynamics of the process was investigated, where there were two...
-
Development of the System Assurance Reference Model for Generating Modular Assurance Cases
PublikacjaAssurance cases are structured arguments used to demonstrate specific system properties such as safety or security. They are used in many industrial sectors including automotive, aviation and medical devices. Larger assurance cases are usually divided into modules to manage the complexity and distribute the work. Each of the modules is developed to address specific goals allocated to the specific objects i.e. components of the...
-
Mercury content in beetroot and beetroot-based dietary supplements
PublikacjaTotal mercury (THg) concentrations in fifty-four beetroot-based DSs and seven lots of conventional and organic beetroots (divided into unpeeled, peeled, and skins) were determined by direct thermal decomposition-gold amalgamation cold vapour atomic absorption spectrometry. The analytical procedure was optimised and validated. The recovery (%) for Hg was 101.9 and 92.73 in BCR-463 and DOLT 4, respectively. The intermediate precision...
-
Functionalized nanodiamonds as a perspective green carbo-catalyst for removal of emerging organic pollutants
PublikacjaRapid industrial and urban development jointly with rising global population strongly affect the large-scale issues with drinking, groundwater, and surface water pollution. Concerns are not limited to environmental issues but also human health impact becoming serious global aspect. Organic pollution becomes a primarily serious hazard, therefore, the novel sophisticated approaches to treat them are thoroughly investigated. Among...
-
Effect of oxidation and in vitro intestinal hydrolysis on phospholipid toxicity towards HT29 cell line serving as a model of human intestinal epithelium
PublikacjaOxidation of food-derived phospholipids (PLs) can influence nutrient digestion and induce oxidative stress in gastrointestinal epithelium. In this study, hen egg yolk PL fraction was used to evaluate the effect of lipoxygenase (LOX)-induced PL oxidation on the rate of PL hydrolysis catalyzed by pancreatic phospholipase A2 (PLA2) in the presence of bile salts (BSs). Then, PL/BS solutions containing native or oxidized PLs were used...
-
Carbon nanoarchitectures as high-performance electrodes for the electrochemical oxidation of landfill leachate
PublikacjaNanomaterials and assemblies of the aforementioned into complex architectures constitute an opportunity to design efficient and selective solutions to wide spread and emerging environmental issues. The limited disposal of organic matter in modern landfills generates extremely concentrated leachates characterised by high concentrations of refractory compounds. Conventional biochemical treatment methods are unsuitable, while advanced...
-
Stannates, titanates and tantalates modified with carbon and graphene quantum dots for enhancement of visible-light photocatalytic activity
PublikacjaMost efforts in heterogeneous photocatalysis are focused on development of new and stable photoactive materials efficient in degradation of various pollutants under visible-light irradiation. In this regard, the wide-bandgap perovskite semiconductors, i.e., SrTiO3 (titanate), SrSnO3 (stannate) and AgTaO3 (tantalate), were prepared by a solvothermal method, and then modified with carbon quantum dots (CQDs) or graphene quantum dots...
-
Thermal Biomass Conversion: A Review
PublikacjaIn this paper, the most important methods of thermal conversion of biomass, such as: hydrothermal carbonization (180–250 °C), torrefaction (200–300 °C), slow pyrolysis (carbonization) (300–450 °C), fast pyrolysis (500–800 °C), gasification (800–1000 °C), supercritical steam gasification, high temperature steam gasification (>1000 °C) and combustion, were gathered, compared and ranked according to increasing temperature. A comprehensive...
-
Degradation of tetracycline antibiotic utilizing light driven-activated oxone in the presence of g-C3N4/ZnFe LDH binary heterojunction nanocomposite
PublikacjaIn the present study, a binary heterojunction nanocomposite composed of graphitic carbon nitride (g-C3N4) and Zn/Fe-contained layered double hydroxide (ZnFe LDH) was employed as heterogeneous catalyst for the decomposition of tetracycline (TC) antibiotic utilizing Oxone and UV light irradiation. The sole use of g-C3N4/ZnFe LDH as adsorbent led to the negligible elimination of TC. In addition, the sole use of Oxone or UV (photolysis)...
-
Thermal utilization of meat and bone meals. Performance analysis in terms of drying process, pyrolysis and kinetics of volatiles combustion
PublikacjaA development of technology of thermal utilization requires a thorough knowledge of the physicochemical properties, as well as kinetics of combustion of volatiles and char. Due to waste management regulations the meat and bone meal (MBM) is regarded as biofuel constituting one of the alternatives to fossil fuels in the energy market. MBM is a heterogeneous material that may consist of several different fractions. The extensive...
-
Thermal and physical properties of ZrO2–AlO(OH) nanopowders synthesised by microwave hydrothermal method
PublikacjaIndustrially relevant nanopowder was synthesised by microwave hydrothermal synthesis to obtain well-controlled composition (ZrO2–AlO(OH) system) which was found to determine a number of physical and thermal characteristics. This study reports variation of particle size, density, specific surface area (SSABET), as well as thermal behaviour of nanopowder mixtures of ZrO2–AlO(OH) in the whole range of compositions. It was found that...
-
Expedited EM-Driven Design of Miniaturized Microwave Hybrid Couplers Using Surrogate-Based Optimization
PublikacjaMiniaturization of microwave hybrid couplers is important for contemporary wireless communication engineering. Using standard computer-aided design methods for development of compact structures is extremely challenging due to a general lack of computationally efficient and accurate simulation models. Poor accuracy of available equivalent circuits results from neglecting parasitic cross-couplings that greatly affect the performance...
-
TMSCl Promoted Acylation of Amines with 5-(α-amino- α'-hydroxy)methylene Meldrum's Acids - Elucidation of Mechanism.
PublikacjaRecently we have observed accelerating influence of trimethyl silyl chloride addition on the rate of the reactions of 5-(α-amino- α'-hydroxy)methylene Meldrum's Acids with amines, particularly in the case of highly basic amines. However the nature of the aforementioned process remain unexplained. In proposed communication we wish to report insightful elucidation of this mechanism. The reaction under investigation involves simply...
-
Drilling couples and refined constitutive equations in the resultant geometrically non-linear theory of elastic shells
PublikacjaIt is well known that distribution of displacements through the shell thickness is non-linear, in general. We introduce a modified polar decomposition of shell deformation gradient and a vector of deviation from the linear displacement distribution. When strains are assumed to be small, this allows one to propose an explicit definition of the drilling couples which is proportional to tangential components of the deviation vector....
-
Strategies for computationally feasible multi-objective simulation-driven design of compact RF/microwave components
PublikacjaMulti-objective optimization is indispensable when possible trade-offs between various (and usually conflicting) design objectives are to be found. Identification of such design alternatives becomes very challenging when performance evaluation of the structure/system at hand is computationally expensive. Compact RF and microwave components are representative examples of such a situation: due to highly compressed layouts and considerable...
-
Single-phase product obtained via crude glycerine depolymerisation of polyurethane elastomer: structure characterisation and rheological behaviour
PublikacjaPolyurethane recycling is a topic of growing interest due to the increasing amount of polyurethanewaste. The main purpose of polyurethane feedstock recycling is to recover the starting polyol, a valuable material. In thiswork, amethod of polyurethane thermo-chemical recycling, glycerolysisbymeansof crude glycerine, is proposed. Themaineffort is focusedonthe employment of crude glycerine without purification from biodiesel production...
-
Internet photogrammetry for inspection of seaports
PublikacjaThis paper intends to point out the possibility of using Internet photogrammetry to construct 3D models from the images obtained by means of UAVs (Unmanned Aerial Vehicles). The solutions may be useful for the inspection of ports as to the content of cargo, transport safety or the assessment of the technical infrastructure of port and quays. The solution can be a complement to measurements made by using laser scanning and traditional...
-
A comparative study on selective properties of Kraft lignin–natural rubber composites containing different plasticizers
PublikacjaEffect of plasticizer type on the kraft lignin–nat- ural rubber composite microstructure and selected proper- ties was determined. The composites were prepared with addition of a commonly used naphthenic oil plasticizer to study the decomposition product of polyurethane (glyc- erolysate) and its characteristics. Kraft lignin powder was incorporated into the natural rubber matrix in amounts of 10 and 40 parts per 100 parts of natural...
-
Dependence between Ionic Liquid Structure and Mechanism of Visible-Light-Induced Activity of TiO2 Obtained by Ionic-Liquid-Assisted Solvothermal Synthesis
PublikacjaBecause of the tremendous structural diversityof ionic liquids (ILs), simple transfer of observations performed for one IL used for IL-TiO2 preparation on different samples is not possible. Therefore, four ionic liquids, all containing distinct nitrogen-bearing organic cations (pyridinium, pyrrolidinium, ammonium, imidazolium), were used for the first time for the preparation of IL-TiO2 composites. The role of the individual IL...
-
Fault diagnosis of marine 4-stroke diesel engines using a one-vs-one extreme learning ensemble
PublikacjaThis paper proposes a novel approach for intelligent fault diagnosis for stroke Diesel marine engines, which are commonly used in on-road and marine transportation. The safety and reliability of a ship's work rely strongly on the performance of such an engine; therefore, early detection of any type of failure that affects the engine is of crucial importance. Automatic diagnostic systems are of special importance because they can...
-
The effect of nanoparticles size on photocatalytic and antimicrobial properties of Ag-Pt/TiO2 photocatalysts
PublikacjaAg-Pt-modified TiO2 nanocomposites were synthesized using the sol–gel method. Bimetallic modified TiO2 nanoparticles exhibited improved photocatalytic activity under visible-light irradiation, better than monometallic Ag/TiO2 and Pt/TiO2 nanoparticles (NPs). All modified powders showed localized surface plasmon resonance (LSPR) in visible region. The photocatalysts’ characteristics by X-ray diffractometry (XRD), scanning transmission...
-
Fabrication and characterization of composite TiO2 nanotubes/ boron-doped diamond electrodes towards enhanced supercapacitors
PublikacjaThe composite TiO2 nanotubes / boron-doped diamond electrodes were deposited using Microwave Plasma Enhanced Chemical Vapor Deposition resulting in the improved electrochemical performance. This composite electrode can deliver high specific capacitance of 7.46 mF cm‐− 2 comparing to boron-doped diamond (BDD) deposited onto flat Ti plate (0.11 mF cm‐− 2).The morphology and composition of composite electrode were characterized...
-
ON THE NON-LOCALITY OF TRIPARTITE NON-SINGALING BOXES EMERGING FROM WIRINGS
PublikacjaIt has been recently shown, that some of the tripartite boxes admittin g bilocal decom- position, lead to non-locality under wiring operation applied to t wo of the subsystems [R. Gallego et al. Physical Review Letters 109 , 070401 (2012)]. In the following, we study this phenomenon quantitatively. Basing on the known classes of bo xes closed un- der wirings, we introduce multipartite monotones which are count erparts of bipartite ones...
-
Thermal degradation of polylactic acid (PLA)/polyhydroxybutyrate (PHB) blends: A systematic review
PublikacjaPolylactic acid (PLA) and polyhydroxybutyrate (PHB) are two biopolyesters obtained from renewable resources like corn or sugar under bacterial fermentation. PLA is the most widely used biopolymer in diverse applications. Addition of PHB to PLA can improves the crystallinity of PLA, and thereby its mechanical strength. However, both PLA and PHB suffer from poor thermal stability, which limits their potential industrial application....
-
Influence of Surface-Modified Montmorillonite Clays on the Properties of Elastomeric Thin Layer Nanocomposites
PublikacjaIn recent years, polyurethane nanocomposites have attracted more attention due to the massive demand for materials with increasingly exceptional mechanical, optical, electrical, and thermal properties. As nanofillers have a high surface area, the interaction between the nanofiller and the polymer matrix is an essential issue for these materials. The main aim of this study is to validate the impact of the montmorillonite nanofiller...
-
The role of noble metals in TiO2 nanotubes for the abatement of parabens by photocatalysis, catalytic and photocatalytic ozonation
PublikacjaThe role of modified TiO2 nanotubes (TNTs) with noble metals was studied for photocatalysis, catalytic and photocatalytic ozonation of a paraben’s mixture. The TNTs were obtained by anodization and were modified by photodeposition with 0.25 mol% of Au, Pt or Pd. Results showed that solar photocatalysis led to higher degradation than UVA radiation, and under UVA radiation, the use of 3 Pt-TNTs (3 TNTs plates modified with Pt) and...
-
Locust bean gum as green and water-soluble binder for LiFePO4 and Li4Ti5O12 electrodes
PublikacjaLocust Bean Gum (LBG, carob bean gum) was investigated as an environmentally friendly, natural, and water-soluble binder for cathode (LFP) and anode (LTO) in lithium-ion batteries (Li-ion). For the frst time, we show LBG as an electrode binder and compare to those of the most popular aqueous (CMC) and conventional (PVDF) binders. The electrodes were characterized using TGA/DSC, the galvanostatic charge–discharge cycle test, cyclic...
-
Assessment of diversity and composition of bacterial community in Sludge Treatment Reed Bed systems
PublikacjaDue to their low emission of odours and lack of the need to apply additional chemical agents, sludge treatment reed beds (STRBs) constitute an economically feasible and eco-friendly approach to sewage sludge management. Correctly designed and operated STRBs ensure effective reduction of the dry matter content coupled with the mineralisation of organic compounds. Successful operation of STRBs relies on complex interactions between...
-
Design-Oriented Two-Stage Surrogate Modeling of Miniaturized Microstrip Circuits with Dimensionality Reduction
PublikacjaContemporary microwave design heavily relies on full-wave electromagnetic (EM) simulation tools. This is especially the case for miniaturized devices where EM cross-coupling effects cannot be adequately accounted for using equivalent network models. Unfortunately, EM analysis incurs considerable computational expenses, which becomes a bottleneck whenever multiple evaluations are required. Common simulation-based design tasks include...
-
Cavitation-Based Processes for Water and Wastewater Treatment
PublikacjaCavitation based on advanced oxidation processes (Cav-AOPs) is interesting alternatives for already implemented wastewater treatment technologies. Destructive and strongly undesirable phenomena in the industry, i.e., cavitation, revealed to be useful in a positive manner as a source of energy for chemical reactions. During the implosion of cavitation bubbles, focused energy and resulting high temperature and pressure allows to...
-
How thermal stability of ionic liquids leads to more efficient TiO2-based nanophotocatalysts: Theoretical and experimental studies
PublikacjaIonic liquids (ILs) containing distinct nitrogen-bearing organic cations (pyridinium, pyrrolidinium, imidazolium, ammonium, morpholinium) were first used for the preparation of 23 IL-TiO2 types of composites by ionic liquid assisted solvothermal synthesis. These 23 optimal ILs structures (i.e. compounds exhibiting an optimal combination of specific properties, functionality, and safety) for synthesis and experimental validation...
-
Structural and Thermo-Mechanical Properties of Poly(ε-caprolactone) Modified by Various Peroxide Initiators
PublikacjaThe modification of poly(ε-caprolactone) (PCL) was successfully conducted during reactive processing in the presence of dicumyl peroxide (DCP) or di-(2-tert-butyl-peroxyisopropyl)-benzene (BIB). The peroxide initiators were applied in the various amounts of 0.5 or 1.0 pbw (part by weight) into the PCL matrix. The effects of the initiator type and its concentration on the structure and mechanical and thermal properties of PCL were...
-
3D mesoporous α-Co(OH)2 nanosheets electrodeposited on nickel foam: A new generation of macroscopic cobalt-based hybrid for peroxymonosulfate activation
PublikacjaCobalt-based catalysts with high stability and facile recovery for heterogeneous peroxymonosulfate (PMS) activation are still rather sparse and therefore highly desirable. Herein, 3D mesoporous α-Co(OH)2 nanosheets was created on robust nickel foam (NF) via facile electrodeposition approach at 6 mA/cm2 for only 400 s. Almost complete removal of phenol can be achieved within 7 min with a degradation rate of 0.39 min−1, 2 times higher...
-
Two-phase optimizing approach to design assessments of long distance heat transportation for CHP systems
PublikacjaCogeneration or Combined Heat and Power (CHP) for power plants is a method of putting to use waste heat which would be otherwise released to the environment. This allows the increase in thermodynamic efficiency of the plant and can be a source of environmental friendly heat for District Heating (DH). In the paper CHP for Nuclear Power Plant (NPP) is analyzed with the focus on heat transportation. A method for effectivity and feasibility...
-
Salt melt synthesis of curved nitrogen-doped carbon nanostructures: ORR kinetics boost
PublikacjaImplementing metal-free electrocatalysts for the oxygen reduction reaction (ORR) and revealing crucial chemical or topographical parameters driving their activity are vital for the development of power cells. The carbon-based catalysts are very often synthesized through carbonization of biopolymers, in particular, those one containing nitrogen groups such as chitosan. Unfortunately, the resulting carbonaceous materials usually...
-
Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublikacjaThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gas-phase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of different mechanisms was identified by the analysis of the optical fragmentation spectra measured using the collision-induced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...
-
The effect of gold shape and size on the properties and visiblelight-induced photoactivity of Au-TiO2
PublikacjatIn the present investigation, TiO2modified with a different geometry and size of gold particles, suchas nanospheres (NSPs), nanostars (NSTs) and nanorods (NRs), were prepared by the immobilizationmethod. The effect of the gold shape, size and TiO2matrix type (TiO2microspheres or rutile TIO-6 TiO2)were systematically investigated. The obtained photocatalysts were thoroughly characterized by UV–visdiffuse-reflectance spectroscopy...
-
Geochemical fractionation of organic matter in the Jurassic-Cretaceous Vaca Muerta shale, Argentina
PublikacjaSeveral studies have indicated the presence of more than one generation of bitumen that could be isolated from rocks through sequential extraction or after demineralization or both. Nabbefeld et al. (2010a) and Holman et al. (2012, 2014) termed bitumen obtained after solvent extraction from the undigested rock as “Bitumen I" and that obtained by extraction after demineralization of rock as “Bitumen II.” The occurrence of different...
-
Screening stability, thermochemistry, and chemical kinetics of 3-hydroxybutanoic acid as a bifunctional biodiesel additive
PublikacjaThe thermo-kinetic aspects of 3-hydroxybutyric acid (3-HBA) pyrolysis in the gas phase were investigated using density functional theory (DFT), specifically the M06-2X theoretical level in conjunction with the cc-pVTZ basis set. The obtained data were compared with benchmark CBS-QB3 results. The degradation mechanism was divided into 16 pathways, comprising 6 complex fissions and 10 barrierless reactions. Energy profiles were calculated...