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Records with Type: Published Article
7697. LAPSE:2023.31439
The Study of a Magnetostrictive-Based Shading Detection Method and Device for the Photovoltaic System
April 18, 2023 (v1)
Subject: Modelling and Simulations
Keywords: finite element magnetic field simulation, magnetostrictive sensor, PV module bypass diode, PV system shading detection
When the photovoltaic (PV) system suffers shading problems caused by different degrees and areas, the shaded PV cells will consume electricity and generate heat, the corresponding bypass diode operating at a certain current will conduct, and a special magnetic field will be generated in space. In this study, a magnetostrictive-based shading detection method and device for the PV system are developed from theoretical, simulation, and physical experimental aspects. This study aims to detect the special magnetic field using magnetostrictive material with a certain response pattern under the magnetic field to detect and locate the shading problem of each module in the PV system. Theoretically, the analysis is carried out from the on−off situation of the bypass diodes of PV modules under different shading conditions and the response mechanism of magnetostrictive materials under the action of the magnetic field. During simulation, the finite element magnetic field simulations are performed f... [more]
7698. LAPSE:2023.31438
An Improved Method to Accurately Estimate TOC of Shale Reservoirs and Coal-Measures
April 18, 2023 (v1)
Subject: Energy Systems
Keywords: coal-measure shale reservoir, continental shale, logging, marine shale, marine–continental transitional shale, organic carbon content, shale reservoir
Total organic carbon content is the important parameter in determining the quality of hydrocarbon source rocks. To accurately evaluate the TOC parameters of shale reservoirs and coal-measure shale reservoirs, the method to improve the accuracy of a reservoir TOC parameter calculation is investigated using the continental shale A1 well, the marine shale B1 well, and the marine-continental transitional shale C1 well as examples. Each of the three wells characterize a different paleoenvironmental regime. The ∆log R method based on natural gamma spectroscopy logging is proposed to calculate the TOC of shale reservoirs, and the dual ∆log R method based on natural gamma spectroscopy logging is proposed to calculate the TOC of coal-measure shale reservoirs. The results show that the proposed new method can reduce the absolute error by about 0.06~7.34 and the relative error by about 6.75~451.54% in the TOC calculation of three wells. The new method greatly expands the applicability of the ∆log... [more]
7699. LAPSE:2023.31437
A Well Production Prediction Method of Tight Reservoirs Based on a Hybrid Neural Network
April 18, 2023 (v1)
Subject: Numerical Methods and Statistics
Keywords: CNN-LSTM neural network, fracturing horizontal wells, production prediction, tight oil reservoir
Tight reservoirs have poor physical properties: low permeability and strong heterogeneity, which makes it difficult to predict productivity. Accurate prediction of oil well production plays a very important role in the exploration and development of oil and gas reservoirs, and improving the accuracy of production prediction has always been a key issue in reservoir characterization. With the development of artificial intelligence, high-performance algorithms make reliable production prediction possible from the perspective of data. Due to the high cost and large error of traditional seepage theory formulas in predicting oil well production, this paper establishes a horizontal well productivity prediction model based on a hybrid neural network method (CNN-LSTM), which solves the limitations of traditional methods and produces accurate predictions of horizontal wells’ daily oil production. In order to prove the effectiveness of the model, compared with the prediction results of BPNN, RBF,... [more]
7700. LAPSE:2023.31436
Design and Implementation of a Paralleled Discrete SiC MOSFET Half-Bridge Circuit with an Improved Symmetric Layout and Unique Laminated Busbar
April 18, 2023 (v1)
Subject: Process Design
Keywords: double-pulse test (DPT) circuit, half-bridge, laminated busbar, paralleled SiC MOSFETs, symmetric gate driver layout, voltage overshoot
Silicon carbide (SiC) metal oxide semiconductor field effect transistors (MOSFETs) have many advantages compared to silicon (Si) MOSFETs: low drain-source resistance, high thermal conductivity, low leakage current, and high switching frequency. As a result, Si MOSFETs are replaced with SiC MOSFETs in many industrial applications. However, there are still not as many SiC modules to customize for each application. To meet the high-power requirement for custom applications, paralleling discrete SiC MOSFETs is an essential solution. However, it comes with many technical challenges; inequality in current sharing, different switching losses, different transient characteristics, and so forth. In this paper, the detailed MATLAB®/Simulink® Simpscape model of the SiC MOSFET from the datasheet and the simulation of the half-bridge circuit are investigated. Furthermore, this paper proposes the implementation of the four-paralleled SiC MOSFET half-bridge circuit with an improved symmetric gate driv... [more]
7701. LAPSE:2023.31435
Molecular Dynamics Method for Supercritical CO2 Heat Transfer: A Review
April 18, 2023 (v1)
Subject: Energy Systems
Keywords: applied energy, critical review, force field, molecular dynamics, supercritical CO2 heat transfer
This paper reviews molecular dynamics (MD) concepts on heat transfer analysis of supercritical CO2, and highlights the major parameters that can affect the accuracy of respective thermal coefficients. Subsequently, the prime aspects of construction, transfer identification, and thermal performance are organized according to their challenges and prospective solutions associated with the mutability of supercritical CO2 properties. Likewise, the characteristics of bound force field schemes and thermal relaxation approaches are discussed on a case-by-case basis. Both convective and diffusive states of trans- and supercritical CO2 are debated, given their magnitude effects on molecular interactions. Following the scarcity of literature on similar enquiries, this paper recommended a future series of studies on molecular dynamics models in a large region of supercriticality and phase-interactions for coupled heat and mass transfer systems. This review recognizes that the foremost undertaking... [more]
7702. LAPSE:2023.31434
Role of Geothermal Energy in Sustainable Water Desalination—A Review on Current Status, Parameters, and Challenges
April 18, 2023 (v1)
Subject: Energy Systems
Keywords: current status, desalination, energy savings, freshwater production, geothermal energy, state of the art, Sustainability, water crisis
The availability of fresh water in many parts of the world has been dwindling as a result of both climate change and population increase. The worldwide transition away from fossil fuels and towards renewable energy sources is driven by the rising need for energy. As freshwater supplies dwindle worldwide, many desalination facilities will have to be built. One such energy source that is being investigated is geothermal energy. Conventional procedures are increasing in efficiency and decreasing in cost, while new desalination technologies are emerging. This article gives an outline of the global applications of geothermal energy. It offers a particular scenario for desalination using a geothermal source, which has the potential to be both energy- and pollution-free. Discussed in depth are the advantages of geothermal desalination over other methods, the current state of geothermal desalination across the world, the process of selecting desalination technologies, and the difficulties inhe... [more]
7703. LAPSE:2023.31433
Optimized Hierarchical Tree Deep Convolutional Neural Network of a Tree-Based Workload Prediction Scheme for Enhancing Power Efficiency in Cloud Computing
April 18, 2023 (v1)
Subject: Numerical Methods and Statistics
Keywords: cloud computing, cloud data center, convolutional neural network, kernel correlation, sheep flock optimization, workload prediction
Workload prediction is essential in cloud data centers (CDCs) for establishing scalability and resource elasticity. However, the workload prediction accuracy in the cloud data center could be better due to noise, redundancy, and low performance for workload prediction. This paper designs a hierarchical tree-based deep convolutional neural network (T-CNN) model with sheep flock optimization (SFO) to enhance CDCs’ power efficiency and workload prediction. The kernel method is used to preprocess historical information from the CDCs. Additionally, T-CNN model weight parameters are optimized using SFO. The suggested TCNN-SFO technology has successfully reduced excessive power consumption while correctly forecasting the incoming demand. Further, the proposed model is assessed using two benchmark datasets: Saskatchewan HTTP traces and NASA. The developed model is executed in a Java tool. Therefore, associated with existing methods, the developed technique has achieved higher accuracy of 20.75... [more]
7704. LAPSE:2023.31432
Multicriteria Decision-Making Approach for Optimum Site Selection for Off-Grid Solar Photovoltaic Microgrids in Mozambique
April 18, 2023 (v1)
Subject: Energy Management
Keywords: Mozambique, multicriteria decision-making, off-grid microgrid, rural electrification, solar photovoltaics
Given the constraints associated with grid expansion costs, limited access to reliable electricity, and priorities in addressing the climate agenda and Sustainable Development Goals in low-income countries, microgrids and off-grid solar projects represent a viable solution for rural electrification. This type of solution has the advantage of being less expensive than conventional technologies, is rapidly scalable, affordable, environmentally sustainable, and can play a critical role in empowering rural communities. In this context, this study proposed a spatial framework for off-grid solar energy planning based on a Geographical Information System and Boolean logic, Fuzzy logic, and Analytic Hierarchy Process Multicriteria Decision-Making methods. The results of the applied methodology show that the selection of optimal locations for off-grid solar photovoltaic microgrid projects in Mozambique is significantly influenced by the following order of criteria: climatology, orography, techn... [more]
7705. LAPSE:2023.31431
A Study on Creep-Fatigue Evaluation of Nuclear Cladded Components by ASME-III Division 5
April 18, 2023 (v1)
Subject: Process Design
Keywords: ASME Division 5, cladded component, combining cycles, corrosion resistance design, creep, creep-fatigue evaluation, fatigue, high temperature reactor, high temperature structural integrity, MSR, stress cycle type, stress relaxation
In this paper, a study on creep-fatigue evaluation on the cladded nuclear component subjecting to low pressure and high temperature services is carried out. To do this, the codes and standards presented by ASME-III Division 5 are reviewed, and a detailed evaluation procedure is presented step by step for practical applications. As an example of practical design application, a molten salt reactor vessel with a cladding thickness of 10% of the base material thickness is designed and four representative operation cycle types are established. The stress cycle types based on finite element stress analysis are determined from the operation cycle types having coolant temperature and pressure time history loads, and results of the creep-fatigue evaluation are described step by step according to the evaluation procedure. From the result of the creep-fatigue evaluation, it is found that the creep-fatigue evaluation for reactors such as molten salt reactor, sodium-cooled reactor, and so on, which... [more]
7706. LAPSE:2023.31430
Does Environmental Regulation Promote Eco-Innovation Performance of Manufacturing Firms?—Empirical Evidence from China
April 18, 2023 (v1)
Subject: Environment
Keywords: eco-innovation performance, environmental regulation, manufacturing industry
As the world becomes more concerned about carbon emissions, the Chinese government, which is a large contributor to carbon emissions, has also begun to pay attention to the issue of carbon emissions. Environmental regulatory policies have been implemented to improve the environment, but are these policies really conducive to improving firms’ eco-innovation performance? This paper empirically investigates the relationship between environmental regulation policies and firms’ eco-innovation performance in China and finds that: firstly, environmental regulation in China is inadequate and that manufacturing eco-innovation performance is generally low; secondly, there is a U-shaped relationship between environmental regulation policies and firms’ eco-innovation performance; thirdly, there is significant industry and regional heterogeneity in the induced effects of environmental regulation tools; and fourthly, there is a mediating effect of industrial agglomeration on the promotion of firms’... [more]
7707. LAPSE:2023.31429
Modeling and Simulation of a Large-Scale Wind Power Plant Considering Grid Code Requirements
April 18, 2023 (v1)
Subject: Energy Systems
Keywords: Modelling, wind power plant (WPP), wind turbine (WT), wind turbine generator unit (WTGU), wind turbine power coefficient
The load demand to a power grid, as well as the interest in clean and low-cost energy resources, has led to the high integration of wind power plants into power system grids. There are grid code standards that are set for the design and integration of these wind power plants. These codes often look at the design operation of the wind power plant in islanded mode, where possible analysis of the most sensitive power system quantities such as voltage, frequency, reactive power, etc. is carried out. Therefore, in this study, attention was paid to the application of these codes to keep the design and integration of wind power plants well standardized as much as possible. The purpose of this paper is to review and discuss the literature and theory about the design of wind turbine generators and model and simulate a large-scale wind power plant. The modeling was successfully carried out on RSCAD, and the results obtained show that the wind power plant can be further used for other studies suc... [more]
7708. LAPSE:2023.31428
Characteristics of Stress-Displacement-Fracture Multi-Field Evolution around Gas Extraction Borehole
April 18, 2023 (v1)
Subject: Modelling and Simulations
Keywords: burial depth, gas extraction borehole, multi-field evolution, numerical simulation, side pressure coefficient
To ensure the effectiveness of the gas extraction borehole, it is necessary to investigate the stress-displacement-fracture evolution of the coal around the borehole. In this study, by constructing a numerical model of a gas extraction borehole, the burial depth and side pressure coefficient are used to characterize the overall stress level of the borehole and the difference in stress distribution caused by complex stress conditions. First, the stress time-varying pattern and force chain distribution of coal around the borehole were revealed. Then, the displacement time-varying pattern and displacement distribution of coal around the borehole were elucidated. Then, the microfracture distribution of coal around the borehole, which characterizes the microfractures, was analyzed. Finally, the validity of the numerical results was verified. The results showed that, after the stress field of the coal around the borehole was adjusted, the force chain of the borehole was unevenly distributed... [more]
7709. LAPSE:2023.31427
Microgrid Applications and Technical Challenges—The Brazilian Status of Connection Standards and Operational Procedures
April 18, 2023 (v1)
Subject: Energy Management
Keywords: connection and operation of microgrids, microgrids, mini- and microgeneration, normative rules and procedures
One of the challenges faced by Brazilian distribution utilities to enable the connection and operation of microgrids (MGs) is the absence of a solid set of technical standards in the country. An alternative has been to use and adapt existing standards applied to micro- and mini-distributed generation. In this context, this paper presents an analysis of the development status of norms, standards, and general requirements for the connection and operation of microgrids, as well as a proposal for the regulation and structuring of technical and operational requirements related to the implementation of microgrid projects. Some critical points highlighted in the paper include: the modes of operation, the minimum requirements for the different modes of operation, interoperability of systems, a conceptual model with attribution of responsible actors for the decentralized management of microgrids adapted to the institutional standards of the Brazilian sectorial model, a proposal for a standard c... [more]
7710. LAPSE:2023.31426
A Novel ZVS/ZCS Push-Pull LC Resonant DC-DC Converter for Energy Sources
April 18, 2023 (v1)
Subject: Energy Systems
Keywords: DC-DC converter, push-pull topology, resonant converter, zero current switching, zero voltage switching
In this paper, a novel soft switching push-pull LC resonant DC-DC converter for energy sources is presented. In a high step-up converter, the input of primary side possesses low voltage and high current, so the losses caused by the current account for most of the total power loss. At the same time, the high-voltage stress of the high-voltage output components on the secondary side is also a major problem. Therefore, a high-gain isolated push-pull converter with a secondary-side resonant circuit is proposed, so that the primary-side switches have zero voltage switching (ZVS) and the secondary-side diodes have zero current switching (ZCS). The push-pull structure can reduce the number of active switches, so that the total power loss on the primary side can be reduced. The converter has a resonant tank circuit arranged between the secondary side of isolation transformer and the high-voltage output rectification module. The high-voltage output rectifier module adopts a full-bridge architec... [more]
7711. LAPSE:2023.31425
Experimental Characterization of the Optical Performance of Concentrating Photovoltaic Glazing (CoPVG) Systems
April 18, 2023 (v1)
Subject: Environment
Keywords: BIPV, concentrating, CoPVG, energy efficient facade, glazing, multifunction facade, optical efficiency, photovoltaic, ray tracing, STPV
An experiment was conducted to test the optical efficiency of the lenses of the Concentrating Photovoltaic Glazing (CoPVG) concept. The CoPVG is a seasonal glazing system consisting of longitudinal prismatic lenses. The lenses concentrate sunlight onto the focus where Photovoltaic (PV) cells are bonded, generating electricity while simultaneously preventing excessive glare indoors during summer. The system transmits sunlight for daylight purposes in winter. The experimental results were compared with an analytical model developed at Ulster University. Although there were discrepancies between the model and the experimental results, the model can still predict the optical performance of the lenses reliably, and can therefore still provide an overview of the concept’s optical performance. The model was then used to create a visual representation of the glazing’s annual optical performance, demonstrating how the glazing responds to changes in the sun’s position in the sky throughout the y... [more]
7712. LAPSE:2023.31424
Hydrogen Refueling Process: Theory, Modeling, and In-Force Applications
April 18, 2023 (v1)
Subject: Modelling and Simulations
Keywords: hydrogen pre-cooling, hydrogen refueling process, hydrogen station, Joule–Thomson, pressure regulator, review, storage cascading, vehicle filling
Among the alternative fuels enabling the energy transition, hydrogen-based transportation is a sustainable and efficient choice. It finds application both in light-duty and heavy-duty mobility. However, hydrogen gas has unique qualities that must be taken into account when employed in such vehicles: high-pressure levels up to 900 bar, storage in composite tanks with a temperature limit of 85 °C, and a negative Joule−Thomson coefficient throughout a wide range of operational parameters. Moreover, to perform a refueling procedure that is closer to the driver’s expectations, a fast process that requires pre-cooling the gas to −40 °C is necessary. The purpose of this work is to examine the major phenomena that occur during the hydrogen refueling process by analyzing the relevant theory and existing modeling methodologies.
7713. LAPSE:2023.31423
Development and Verification of Novel Building Integrated Thermal Storage System Models
April 18, 2023 (v1)
Subject: Energy Systems
Keywords: building simulation, excess renewable energy, thermal energy storage
In electrical grids with a high renewable percentage, weather conditions have a greater impact on power generation. This can lead to the overproduction of electricity during periods of substantial wind power generation, resulting in shutoffs of wind turbines. To reduce such shutoffs and to bridge periods of lower electricity production, three thermal energy storage systems (TESs) have been developed for space heating and domestic hot water. These include a water-based thermal system (WBTS), a thermally activated building system (TABS), and a high-temperature stone storage system (HTSS). The paper explains the development of computer models used to simulate the systems and their successful verification using field measurements. Target values to cover about 90% of building heating demand with excess electricity were found to be achievable, with performance ratios depending on storage size, particularly for WBTS and HTSS. The TABS’ storage capacity is limited by building geometry and the... [more]
7714. LAPSE:2023.31422
Oscillating-Foil Turbine Performance Improvement by the Addition of Double Gurney Flaps and Kinematics Optimization
April 18, 2023 (v1)
Subject: Modelling and Simulations
Keywords: Computational Fluid Dynamics, Gurney flap, oscillating-foil turbine, URANS
Refinement of the performance of a fully constrained oscillating-foil turbine is carried out via the addition of passive double Gurney flaps. Flaps ranging from hGF=0.005c to 0.075c are added at the trailing edge of the NACA 0015 blade of turbines operating in high-efficiency regimes without leading-edge vortex shedding (LEVS). Performance improvements are determined using 2D numerical simulations with an unsteady Reynolds-averaged Navier−Stokes (URANS) approach. Based on a recent study of the double Gurney flaps on stationary foils, instantaneous power-extraction coefficients are analyzed and modifications of the foil’s kinematics are tested in order to fully benefit from the Gurney flaps’ performance improvements. Modifications to the pivot point location of the foil, to the pitch-heave phase, and to the pitching amplitude of the turbine are considered. Improvements are found for all turbine cases studied, including some of the previously optimal cases reported in the literature. The... [more]
7715. LAPSE:2023.31421
Extensive Experimental Characterization with Kinetic Data for the Gasification Simulation of Solid Biofuels
April 18, 2023 (v1)
Subject: Energy Systems
Keywords: Biomass, boudouard reaction, char combustion, downdraft gasifier, gasification, kinetics, pyrolysis, Simulation, spruce, steam gasification
In this study, biomass−specific gasification data is experimentally collected for numerical simulations of fixed−bed reactors. Since biomass properties vary, it is crucial to have characteristic biomass data. Extensive data is collected to determine an appropriate description of specific biomass behavior, including basic data (e.g., heating value, size, densities, ultimate and total analysis etc.), biomass pyrolysis and heterogeneous gasification reaction data. Heterogeneous reactions were comparatively investigated in the forms of powder, particles, and a fixed−bed. The powder was investigated in depth with CO2, O2, and H2O (gas fraction 5−20 vol.%; temperature CO2, O2 and H2O, respectively, at 730−790 °C, 360−405 °C, 720−780 °C), while particle reactions and fixed−bed reaction were only studied with CO2. A model description for a fixed−bed batch reactor was applied, modified, and compared to experimental fixed−bed batch reactor results. This study concludes that determining the appro... [more]
7716. LAPSE:2023.31420
Wind Forecast at Medium Voltage Distribution Networks
April 18, 2023 (v1)
Subject: Energy Management
Keywords: extreme gradient boosting (XGBOOST), medium voltage distribution network, secondary substations, short-term forecasting, wind power generation forecast
Due to the intermittent and variable nature of wind, Wind Power Generation Forecast (WPGF) has become an essential task for power system operators who are looking for reliable wind penetration into the electric grid. Since there is a need to forecast wind power generation accurately, the main contribution of this paper is the development, implementation, and comparison of WPGF methods in a framework to be used by distribution system operators (DSOs). The methodology applied comprised five stages: pre-processing, feature selection, forecasting models, post-processing, and validation, using the historical wind power generation data (measured at secondary substations) of 20 wind farms connected to the medium voltage (MV) distribution network in Portugal. After comparing the accuracy of eight different models in terms of their relative root mean square error (RRMSE), extreme gradient boosting (XGBOOST) appeared as the best-suited forecasting method for wind power generation. The best avera... [more]
7717. LAPSE:2023.31419
Transmission of Vibrations from Windings to Tank in High Power Transformers
April 18, 2023 (v1)
Subject: Energy Systems
Keywords: electromagnetic forces, finite elements, fluid vibration, power transformer, structural vibration
This article presents a step-by-step methodology for calculating transformer tank vibrations caused by electromagnetic forces. This approach uses 3D finite element models for both magnetic and structural calculations. Particular attention was paid to the description of momentum transfer between structural and fluid areas of the transformer. The actual geometry of the coils in the phase windings was taken into account. The dominant role of the axial component of the Lorentz force is the main conclusion of the article. The results are given in the form of three-dimensional displacement fields of the transformer tank presented together with the acoustic pressure field in the oil. The theoretical analysis is verified by laser-scanned vibration patterns on the tank wall.
7718. LAPSE:2023.31418
Influence of Pre-Chamber Volume, Orifice Diameter and Orifice Number on Performance of Pre-Chamber SI Engine—An Experimental and Numerical Study
April 18, 2023 (v1)
Subject: Energy Systems
Keywords: 1D/0D model, emissions, lean combustion, performance, pre-chamber geometry
This paper presented an experimental and numerical study of pre-chamber volume, number of orifices and orifice diameter influence on engine performance and emissions. All the measurements were performed on a single cylinder test engine at fixed engine speed of 1600 rpm, while engine load was varied by a change of the excess air ratio in the main chamber from a stochiometric mixture to a lean limit. The total of nine pre-chamber variants comprised three different pre-chamber volumes, two orifice number combinations (six and four orifices) and nine different orifice diameters. It was observed that the pre-chamber volume affects the indicated efficiency in a trend which is mostly independent of excess air ratio, with the efficiency gain between the best and worst results ranging from 1 to 4.4%. While keeping the same pre-chamber volume and the total cross-sectional area of the orifices, the larger number of orifices show better performance on two out of three investigated pre-chamber volu... [more]
7719. LAPSE:2023.31417
Aspects Regarding the Modelling and Optimization of the Transesterification Process through Temperature Control of the Chemical Reactor
April 18, 2023 (v1)
Subject: Process Design
Keywords: biofuel, reactor, temperature control, transesterification
Currently, biofuels represent a solution for the European Union in the transportation sector in order to reduce the greenhouse gas (GHG) emissions and the dependency of fossil fuels. Biodiesel from vegetable oils is a solution for countries with low GDP per capita to strengthen the internal agriculture, provide jobs, and reduce the use of fossil fuels. In this study, we model and simulate a temperature regulator designed for the biodiesel transesterification process in a discontinuous batch reactor, using methanol and a homogenous basic catalyst. The simulation was based on the kinetical model of the transesterification reaction and the mathematical model of the reactor. We considered molar ratios of alcohol/oil of 6:1 and 9:1, respectively, to shift the reaction equilibrium towards the production of fatty acid methyl esters. In the design of the simulation, the methanol boiling point was considered a restriction, therefore, temperatures below 65 °C were imposed. The results demonstrat... [more]
7720. LAPSE:2023.31416
Theoretical Investigation of Rate Rules for H-Intermigration Reactions for Cyclic Alkylperoxy Radicals
April 18, 2023 (v1)
Subject: Materials
Keywords: ab initio calculation, cycloalkylperoxy radicals, H-intermigration reaction, rate rules
As a starting channel, the H-intermigration reaction of alkylperoxy radicals (ROO radicals) that yields hydroperoxyl alkyl radicals (QOOH radicals) determines the low-temperature chemistry of alkanes. In this work, this type of reaction was investigated for typical cyclic alkanes, which are important fuel components and soot precursors, using theoretical ab initio methods. First, all the molecular geometries and vibrational frequencies were computed using the density functional theory method and the single point energies were refined using the post-Hartree fork method (M062X/6-311G(d,p)//DLPNO-CCSD(T)/CBS). Then, high-pressure limit rate constants were evaluated with tight transition state theory, with which tunneling effects were considered using the Eckart model and low-frequency torsion modes were modeled as hindered rotors. Pressure-dependent rate constants were also calculated for typical reaction channels. Rate expressions in the Arrhenius form for 91 reactions are proposed. All... [more]
7721. LAPSE:2023.31415
Advanced Technologies for Green Hydrogen Production
April 18, 2023 (v1)
Subject: Energy Systems
Hydrogen represents a versatile fuel that has found usage in several sectors, such as automotive, aerospace, chemical industries, etc [...]
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