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1

Liang, Long, Song-Charng Kong, Chulhwa Jung, and Rolf D. Reitz. "Development of a Semi-implicit Solver for Detailed Chemistry in Internal Combustion Engine Simulations." Journal of Engineering for Gas Turbines and Power 129, no. 1 (2006): 271–78. http://dx.doi.org/10.1115/1.2204979.

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An efficient semi-implicit numerical method is developed for solving the detailed chemical kinetic source terms in internal combustion (IC) engine simulations. The detailed chemistry system forms a group of coupled stiff ordinary differential equations (ODEs), which presents a very stringent time-step limitation when solved by standard explicit methods, and is computationally expensive when solved by iterative implicit methods. The present numerical solver uses a stiffly stable noniterative semi-implicit method. The formulation of numerical integration exploits the physical requirement that th
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2

Matrisciano, Andrea, Tim Franken, Laura Catalina Gonzales Mestre, Anders Borg, and Fabian Mauss. "Development of a Computationally Efficient Tabulated Chemistry Solver for Internal Combustion Engine Optimization Using Stochastic Reactor Models." Applied Sciences 10, no. 24 (2020): 8979. http://dx.doi.org/10.3390/app10248979.

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The use of chemical kinetic mechanisms in computer aided engineering tools for internal combustion engine simulations is of high importance for studying and predicting pollutant formation of conventional and alternative fuels. However, usage of complex reaction schemes is accompanied by high computational cost in 0-D, 1-D and 3-D computational fluid dynamics frameworks. The present work aims to address this challenge and allow broader deployment of detailed chemistry-based simulations, such as in multi-objective engine optimization campaigns. A fast-running tabulated chemistry solver coupled t
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Deepu, M., M. P. Dhrishit, and S. Shyji. "Numerical simulation of high speed reacting shear layers using AUSM+- up scheme-based unstructured finite volume method solver." International Journal of Modeling, Simulation, and Scientific Computing 08, no. 03 (2017): 1750020. http://dx.doi.org/10.1142/s1793962317500209.

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Development of an Advection Upstream Splitting Method (AUSM[Formula: see text]-up) scheme-based Unstructured Finite Volume (UFVM) solver for the simulation of two-dimensional axisymmetric/planar high speed compressible turbulent reacting shear layers is presented. The inviscid numerical flux is evaluated using AUSM[Formula: see text]-up upwind scheme. An eight-step hydrogen–oxygen finite rate chemistry model is used to model the development of chemical species in a supersonic reacting flow field. The chemical species terms are alone solved implicitly in this explicit flow solver by rescaling t
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Zhou, Dezhi, Hongyuan Zhang, and Suo Yang. "A Robust Reacting Flow Solver with Computational Diagnostics Based on OpenFOAM and Cantera." Aerospace 9, no. 2 (2022): 102. http://dx.doi.org/10.3390/aerospace9020102.

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In this study, we developed a new reacting flow solver based on OpenFOAM (OF) and Cantera, with the capabilities of (i) dealing with detailed species transport and chemistry, (ii) integration using a well-balanced splitting scheme, and (iii) two advanced computational diagnostic methods. First of all, a flaw of the original OF chemistry model to deal with pressure-dependent reactions is fixed. This solver then couples Cantera with OF so that the robust chemistry reader, chemical reaction rate calculations, ordinary differential equations (ODEs) solver, and species transport properties handled
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Myriokefalitakis, Stelios, Nikos Daskalakis, Angelos Gkouvousis, et al. "Description and evaluation of a detailed gas-phase chemistry scheme in the TM5-MP global chemistry transport model (r112)." Geoscientific Model Development 13, no. 11 (2020): 5507–48. http://dx.doi.org/10.5194/gmd-13-5507-2020.

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Abstract. This work documents and evaluates the tropospheric gas-phase chemical mechanism MOGUNTIA in the three-dimensional chemistry transport model TM5-MP. Compared to the modified CB05 (mCB05) chemical mechanism previously used in the model, MOGUNTIA includes a detailed representation of the light hydrocarbons (C1–C4) and isoprene, along with a simplified chemistry representation of terpenes and aromatics. Another feature implemented in TM5-MP for this work is the use of the Rosenbrock solver in the chemistry code, which can replace the classical Euler backward integration method of the mod
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6

Bigalli, Simone, Iacopo Catalani, Francesco Balduzzi, et al. "Numerical Investigation on the Performance of a 4-Stroke Engine with Different Passive Pre-Chamber Geometries Using a Detailed Chemistry Solver." Energies 15, no. 14 (2022): 4968. http://dx.doi.org/10.3390/en15144968.

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Pre-chamber turbulent jet ignition represents one of the most promising techniques to improve spark ignition engines efficiency and reduce pollutant emissions. This technique consists of igniting the air-fuel mixture in the main combustion chamber by means of several hot turbulent flame jets exiting a pre-chamber. In the present study, the combustion process of a 4-stroke, gasoline SI, PFI engine equipped with a passive pre-chamber has been investigated through three-dimensional CFD (Computational Fluid Dynamics) analysis. A detailed chemistry solver with a reduced reaction mechanism was emplo
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Kawka, László, Gergely Juhász, Máté Papp, Tibor Nagy, István Gy Zsély, and Tamás Turányi. "Comparison of detailed reaction mechanisms for homogeneous ammonia combustion." Zeitschrift für Physikalische Chemie 234, no. 7-9 (2020): 1329–57. http://dx.doi.org/10.1515/zpch-2020-1649.

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AbstractAmmonia is a potential fuel for the storage of thermal energy. Experimental data were collected for homogeneous ammonia combustion: ignition delay times measured in shock tubes (247 data points in 28 datasets from four publications) and species concentration measurements from flow reactors (194/22/4). The measurements cover wide ranges of temperature T, pressure p, equivalence ratio φ and dilution. The experimental data were encoded in ReSpecTh Kinetics Data Format version 2.2 XML files. The standard deviations of the experimental datasets used were determined based on the experimental
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8

Arrighetti, Cinzio, Stefano Cordiner, and Vincenzo Mulone. "Heat and Mass Transfer Evaluation in the Channels of an Automotive Catalytic Converter by Detailed Fluid-Dynamic and Chemical Simulation." Journal of Heat Transfer 129, no. 4 (2006): 536–47. http://dx.doi.org/10.1115/1.2709657.

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The role of numerical simulation to drive the catalytic converter development becomes more important as more efficient spark ignition engines after-treatment devices are required. The use of simplified approaches using rather simple correlations for heat and mass transfer in a channel has been widely used to obtain computational simplicity and sufficient accuracy. However, these approaches always require specific experimental tuning so reducing their predictive capabilities. The feasibility of a computational fluid dynamics three-dimensional (3D) model coupled to a surface chemistry solver is
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9

Pala, M. G., and G. Iannaccone. "A three-dimensional solver of the Schrödinger equation in momentum space for the detailed simulation of nanostructures." Nanotechnology 13, no. 3 (2002): 369–72. http://dx.doi.org/10.1088/0957-4484/13/3/325.

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10

Mallet, V., and B. Sportisse. "3-D chemistry-transport model Polair: numerical issues, validation and automatic-differentiation strategy." Atmospheric Chemistry and Physics Discussions 4, no. 2 (2004): 1371–92. http://dx.doi.org/10.5194/acpd-4-1371-2004.

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Abstract. We briefly present in this short paper some issues related to the development and the validation of the three-dimensional chemistry-transport model Polair. Numerical studies have been performed in order to let Polair be an efficient and robust solver. This paper summarizes and comments choices that were made in this respect. Simulations of relevant photochemical episodes were led to assess the validity of the model. The results can be considered as a validation, which allows next studies to focus on fine modeling issues. A major feature of Polair is the availability of a tangent line
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11

Benim, Ali Cemal, and Björn Pfeiffelmann. "Computational investigation of laminar premixed hydrogen flame past a quenching mesh." International Journal of Numerical Methods for Heat & Fluid Flow 30, no. 4 (2019): 1923–35. http://dx.doi.org/10.1108/hff-11-2018-0705.

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Purpose The purpose of this study is the computational analysis of atmospheric, laminar, stoichiometric and premixed hydrogen-air flames in the presence of a quenching mesh. The assessment of the predictive capability of different reaction mechanisms, the clarification of the relative importance of the thermal and chemical effects for mesh quenching and the investigation of the influence of the mesh geometry on the quenching effectiveness are the focal points of the investigation. Design/methodology/approach The problem is posed as unsteady, two-dimensional. Differential governing equations ar
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Sun, Jintao, Qi Chen, Baoming Zhao, et al. "Temperature-dependent ion chemistry in nanosecond discharge plasma-assisted CH4 oxidation." Journal of Physics D: Applied Physics 55, no. 13 (2022): 135203. http://dx.doi.org/10.1088/1361-6463/ac45ac.

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Abstract Ion chemistry with temperature evolution in weakly ionized plasma is important in plasma-assisted combustion and plasma-assisted catalysis, fuel reforming, and material synthesis due to its contribution to plasma generation and state transition. In this study, the kinetic roles of ionic reactions in nanosecond discharge (NSD) plasma-assisted temperature-dependent decomposition and oxidation of methane are investigated by integrated studies of experimental measurements and mathematical simulations. A detailed plasma chemistry mechanism governing the decomposition and oxidation processe
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Alvanos, Michail, and Theodoros Christoudias. "GPU-accelerated atmospheric chemical kinetics in the ECHAM/MESSy (EMAC) Earth system model (version 2.52)." Geoscientific Model Development 10, no. 10 (2017): 3679–93. http://dx.doi.org/10.5194/gmd-10-3679-2017.

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Abstract. This paper presents an application of GPU accelerators in Earth system modeling. We focus on atmospheric chemical kinetics, one of the most computationally intensive tasks in climate–chemistry model simulations. We developed a software package that automatically generates CUDA kernels to numerically integrate atmospheric chemical kinetics in the global climate model ECHAM/MESSy Atmospheric Chemistry (EMAC), used to study climate change and air quality scenarios. A source-to-source compiler outputs a CUDA-compatible kernel by parsing the FORTRAN code generated by the Kinetic PreProces
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14

Kong, S.-C., Y. Ra, and R. D. Reitz. "Performance of multi-dimensional models for simulating diesel premixed charge compression ignition engine combustion using low- and high-pressure injectors." International Journal of Engine Research 6, no. 5 (2005): 475–86. http://dx.doi.org/10.1243/146808705x30567.

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An engine CFD model has been developed to simulate premixed charge compression ignition (PCCI) combustion using detailed chemistry. The numerical model is based on the KIVA code that is modified to use CHEMKIN as the chemistry solver. The model was applied to simulate ignition, combustion, and emissions processes in diesel engines operated to achieve PCCI conditions. Diesel PCCI experiments using both low- and high-pressure injectors were simulated. For the low-pressure injector with early injection (close to intake valve closure), the model shows that wall wetting can be minimized by using a
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15

Stempka, Jakub, and Artur Tyliszczak. "Large Eddy Simulations of excited flames issuing from rectangular nozzles." Journal of Physics: Conference Series 2367, no. 1 (2022): 012025. http://dx.doi.org/10.1088/1742-6596/2367/1/012025.

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Abstract In the current study we assess an impact of passive and active flow control methods applied to the flames emanating from rectangular nozzles. The passive control is realised by varying a jet aspect ratio using differently shaped nozzles, while the active control relies on applying a forcing to the axial component of velocity. The analysis is performed through a series of high fidelity Large Eddy Simulations (LES) using a high order in-house solver. Combustion process is modelled using the detailed chemistry model of a hydrogen oxidation with a corresponding set of species transport eq
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Ghafouri, Jafar, Sina Shafee, and Amin Maghbouli. "Investigation on effect of equivalence ratio and engine speed on homogeneous charge compression ignition combustion using chemistry based CFD code." Thermal Science 18, no. 1 (2014): 89–96. http://dx.doi.org/10.2298/tsci130204128g.

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Combustion in a large-bore natural gas fuelled diesel engine operating under Homogeneous Charge Compression Ignition mode at various operating conditions is investigated in the present paper. Computational Fluid Dynamics model with integrated chemistry solver is utilized and methane is used as surrogate of natural gas fuel. Detailed chemical kinetics mechanism is used for simulation of methane combustion. The model results are validated using experimental data by Aceves, et al. (2000), conducted on the single cylinder Volvo TD100 engine operating at Homogeneous Charge Compression Ignition cond
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17

Volkov, D. V., A. A. Belokin, D. A. Lyubimov, V. M. Zakharov, and G. Opdyke,. "Flamelet Model of NOx in a Diffusion Flame Combustor." Journal of Engineering for Gas Turbines and Power 123, no. 4 (2000): 774–78. http://dx.doi.org/10.1115/1.1374438.

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This paper describes a model used for the prediction of the formation of nitrogen oxides in modifications of an industrial diffusion flame, natural gas fueled can combustor. The flowfield inside the modified combustors is calculated using a Navier-Stokes solver. A fast chemistry assumption is used for modeling the heat release. Calculated turbulence parameters are then used for the calculation of the NOx formation rate in the post-processing mode with the aid of a flamelet model. The flamelet model permits the use of detailed kinetics with only minimal computational expense. The dependence of
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18

Maritano, Lorenzo, Francesco Maria Marin, Cristina Bertani, Dario Pastrone, Maddalena Angelucci, and Giuseppe Caggiano. "Numerical Prediction of Internal Flows in He/LOx Seals for Liquid Rocket Engine Cryogenic Turbopumps." Applied Sciences 12, no. 21 (2022): 10776. http://dx.doi.org/10.3390/app122110776.

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Cryogenic turbopumps are used in high-performance, lightweight liquid rocket engines for space applications. The development of bearings and shaft seals for cryogenic turbopumps requires detailed characterization of the internal flow, taking into account the effects of boiling and multi-component two-phase flow. Here, a flow network solver was developed to analyse the secondary flow circuit of a cryogenic turbopump where the propellant is mixed with high-temperature helium after bearing cooling. The network solver is based on an extension of a classic 1D homogeneous model, originally developed
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19

Perini, Federico, Emanuele Galligani, and Rolf D. Reitz. "A study of direct and Krylov iterative sparse solver techniques to approach linear scaling of the integration of chemical kinetics with detailed combustion mechanisms." Combustion and Flame 161, no. 5 (2014): 1180–95. http://dx.doi.org/10.1016/j.combustflame.2013.11.017.

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20

Huang, Jian, Gordon McTaggart-Cowan, and Sandeep Munshi. "Large-eddy simulation of direct injection natural gas combustion in a heavy-duty truck engine using modified conditional moment closure model with low-dimensional manifold method." International Journal of Engine Research 21, no. 5 (2018): 824–37. http://dx.doi.org/10.1177/1468087418782855.

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This article describes the application of a modified first-order conditional moment closure model used in conjunction with the trajectory-generated low-dimensional manifold method in large-eddy simulation of pilot ignited high-pressure direct injection natural gas combustion in a heavy-duty diesel engine. The article starts with a review of the intrinsic low-dimensional manifold method for reducing detailed chemistry and various formulations for the construction of such manifolds. It is followed by a brief review of the conditional moment closure method for modelling the interaction between tu
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Adámek, Tomáš. "SUBSALS: a subchannel thermal-hydraulic code for IRT type fuel analysis." Acta Polytechnica CTU Proceedings 37 (December 6, 2022): 1–9. http://dx.doi.org/10.14311/app.2022.37.0001.

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The LVR-15 research reactor is operated with a tube type fuel IRT-4M. Due to fuel’s unique concentric square annular shape with, coolant flow is subject to significant pressure driven crossflow. Detailed calculation of such flow patterns is beyond capabilities of standard system codes used for the thermal hydraulic safety analysis. To assess safety of core designs consisting of the IRT-4M fuel assemblies, a new subchannel code is under development at Research Centre Rež and Czech Technical University in Prague.Computer program SUBSALS is single phase, steady state, subchannel solver in develop
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Tiwari, Shashank S., Shivkumar Bale, Diptendu Das, et al. "Numerical Simulations of a Postulated Methanol Pool Fire Scenario in a Ventilated Enclosure Using a Coupled FVM-FEM Approach." Processes 10, no. 5 (2022): 918. http://dx.doi.org/10.3390/pr10050918.

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Numerical investigations have been carried out for a postulated enclosure fire scenario instigated due to methanol pool ignition in a chemical cleaning facility. The pool fire under consideration is radiation-dominated and poses a risk to the nearby objects if appropriate safety requirements are not met. The objective of the current study was to numerically evaluate the postulated fire scenario and provide safety recommendations to prevent/minimize the hazard. To do this, the fire scenario was first modeled using the finite volume method (FVM) based solver to predict the fire characteristics a
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Rusumdar, A. J., R. Wolke, A. Tilgner, and H. Herrmann. "Treatment of non-ideality in the SPACCIM multiphase model – Part 1: Model development." Geoscientific Model Development 9, no. 1 (2016): 247–81. http://dx.doi.org/10.5194/gmd-9-247-2016.

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Abstract. Ambient tropospheric deliquesced particles generally comprise a complex mixture of electrolytes, organic compounds, and water. Dynamic modeling of physical and chemical processes in this complex matrix is challenging. Thus, up-to-date multiphase chemistry models generally do not consider non-ideal solution effects. Therefore, the present study was aimed at presenting further development of the SPACCIM (Spectral Aerosol Cloud Chemistry Interaction Model) through treatment of solution non-ideality, which has not been considered before. The present paper firstly describes the model deve
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Ilg, Patrick. "Multiparticle collision dynamics for ferrofluids." Journal of Chemical Physics 156, no. 14 (2022): 144905. http://dx.doi.org/10.1063/5.0087981.

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Detailed studies of the intriguing field-dependent dynamics and transport properties of confined flowing ferrofluids require efficient mesoscopic simulation methods that account for fluctuating ferrohydrodynamics. Here, we propose such a new mesoscopic model for the dynamics and flow of ferrofluids, where we couple the multi-particle collision dynamics method as a solver for the fluctuating hydrodynamics equations to the stochastic magnetization dynamics of suspended magnetic nanoparticles. This hybrid model is validated by reproducing the magnetoviscous effect in Poiseuille flow, obtaining th
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Rajkumar, A., L. L. Ferrás, C. Fernandes, Olga S. Carneiro, and J. Miguel Nóbrega. "Guidelines for balancing the flow in extrusion dies: the influence of the material rheology." Journal of Polymer Engineering 38, no. 2 (2018): 197–211. http://dx.doi.org/10.1515/polyeng-2016-0449.

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Abstract In this work we present improved design guidelines to support the die designer activity, when searching for the flow channel geometry that allows the achievement of a balanced flow distribution, in complex profile extrusion dies. The proposed methodology relies on surrogate models, obtained through a detailed and extensive numerical study, carried out with the open source computational library OpenFOAM®, in which an appropriate numerical solver for the problems under study was implemented. The main contribution of this work is to further enlarge the applicability of the simplified des
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Rusumdar, A. J., R. Wolke, A. Tilgner, and H. Herrmann. "Treatment of non-ideality in the multiphase model SPACCIM – Part 1: Model development." Geoscientific Model Development Discussions 8, no. 6 (2015): 4155–219. http://dx.doi.org/10.5194/gmdd-8-4155-2015.

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Abstract. Ambient tropospheric deliquesced particles generally comprise a complex mixture of electrolytes, organic compounds, and water. Dynamic modeling of physical and chemical processes in this complex matrix is challenging. Thus, up-to-date multiphase chemistry models do generally not consider non-ideal solution effects. Therefore, the present study was aimed at the further development of the SPACCIM model to treat both complex multiphase chemistry and phase transfer processes considering newly non-ideality properties of concentrated aerosol solutions. The present paper describes firstly,
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Schoder, Stefan, Paul Maurerlehner, Andreas Wurzinger, et al. "Aeroacoustic Sound Source Characterization of the Human Voice Production-Perturbed Convective Wave Equation." Applied Sciences 11, no. 6 (2021): 2614. http://dx.doi.org/10.3390/app11062614.

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The flow-induced sound sources of human voice production are investigated based on a validated voice model. This analysis is performed using a hybrid aeroacoustic workflow based on the perturbed convective wave equation. In the first step, the validated 3D incompressible turbulent flow simulation is computed by the finite volume method using STARCCM+. In a second step, the aeroacoustic sources are evaluated and studied in detail. The formulation of the sound sources is compared to the simplification (neglecting the convective sources) systematically using time-domain and Fourier-space analysis
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Ortega-Delgado, Bartolomé, Patricia Palenzuela, and Diego-César Alarcón-Padilla. "Analysis of the Time Step Influence in the Yearly Simulation of Integrated Seawater Multi-Effect Distillation and Parabolic trough Concentrating Solar Thermal Power Plants." Processes 10, no. 3 (2022): 573. http://dx.doi.org/10.3390/pr10030573.

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The joint demand for power and freshwater is continuously increasing due to population growth, the rise of economic activity, and climate change. Integrated concentrating solar thermal power and desalination (CSP+D) plants may provide a key solution for the pressing freshwater deficit and energy problems in many regions of the world. Simulation tools with an accurate prediction of the yearly electric energy and freshwater production are needed. This paper analyzed the influence of the time step in the annual simulation of a CSP+D plant composed of a seawater multi-effect distillation unit and
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Andronikos, Theologos, George Papadakis, Vasilis Riziotis, and Spyros Voutsinas. "Revising of the Near Ground Helicopter Hover: The Effect of Ground Boundary Layer Development." Applied Sciences 11, no. 21 (2021): 9935. http://dx.doi.org/10.3390/app11219935.

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The interaction of a helicopter rotor with the ground in hover flight is addressed numerically using a hybrid Eulerian–Lagrangian CFD model. When a helicopter takes off or lands, its wake interferes with the ground. This interaction, depending on the height-to-rotor diameter ratio, causes the altering of the rotor loading and performance as compared to the unconstrained case and gives rise to the development of a complex outwash flow field in the surrounding of the helicopter. The present study aims to characterize the interactional phenomena occurring in the early stages of the rotor wake dev
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Zhang, Qin, Xiaoning Zhu, and Li Wang. "Track Allocation Optimization in Multi-Direction High-Speed Railway Stations." Symmetry 11, no. 4 (2019): 459. http://dx.doi.org/10.3390/sym11040459.

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Track allocation optimization in railway stations is one of the most fundamental problems for scheduling trains, especially in multi-direction high-speed railway stations. With the construction of high-speed rail networks, this kind of station has become increasingly common. However, the track allocation depends not only on the station tracks, train timetable, and rolling stock plan, but also on the resources in the station throat area. As a result, an effective track allocation plan becomes significant but also difficult. In this paper, we consider all these factors to make the results more p
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Darbandi, Masoud, and Majid Ghafourizadeh. "Extending a low-order upwind-biased scheme to solve turbulent flames using detailed chemistry model." Numerical Heat Transfer, Part B: Fundamentals 73, no. 6 (2018): 343–62. http://dx.doi.org/10.1080/10407790.2018.1493851.

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Babajimopoulos, A., D. N. Assanis, D. L. Flowers, S. M. Aceves, and R. P. Hessel. "A fully coupled computational fluid dynamics and multi-zone model with detailed chemical kinetics for the simulation of premixed charge compression ignition engines." International Journal of Engine Research 6, no. 5 (2005): 497–512. http://dx.doi.org/10.1243/146808705x30503.

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Modelling the premixed charge compression ignition (PCCI) engine requires a balanced approach that captures both fluid motion as well as low- and high-temperature fuel oxidation. A fully integrated computational fluid dynamics (CFD) and chemistry scheme (i.e. detailed chemical kinetics solved in every cell of the CFD grid) would be the ideal PCCI modelling approach, but is computationally very expensive. As a result, modelling assumptions are required in order to develop tools that are computationally efficient, yet maintain an acceptable degree of accuracy. Multi-zone models have been previou
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Bellos, Evangelos, Dimitrios Tsimpoukis, Panagiotis Lykas, et al. "Investigation of a High-Temperature Heat Pump for Heating Purposes." Applied Sciences 13, no. 4 (2023): 2072. http://dx.doi.org/10.3390/app13042072.

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High-temperature heat pumps consist of a promising choice for substituting conventional boilers and producing hot water with temperature levels in the range of 70–80 °C. The use of high-temperature heat pumps makes it possible to exploit the existing radiators in existing buildings to achieve effective heating of the indoor space and keep thermal comfort at high standards. The goal of this work is the detailed investigation of a high-temperature heat pump, with the R1234ze(E) as the working medium for producing heating at 80 °C for space-heating purposes, in Greek climate conditions. The analy
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Salamonowicz, Zdzislaw, Malgorzata Majder-Lopatka, Anna Dmochowska, Aleksandra Piechota-Polanczyk, and Andrzej Polanczyk. "Numerical Description of Jet and Duct Ventilation in Underground Garage after LPG Dispersion." Processes 10, no. 1 (2021): 53. http://dx.doi.org/10.3390/pr10010053.

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Contamination of toxic and odorous gases emitted from stacks in buildings located in an urban environment are potential health hazards to citizens. A simulation using the computational fluid dynamic technique may provide detailed data on the flammable region and spatial dispersion of released gases. Concentrations or emissions associated with garage sources and garage-to-house migration rates are needed to estimate potential exposures and risk levels. Therefore, the aim of the study was to use an original mathematical model to predict the most accurate locations for LPG sensors in an undergrou
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Kong, Song-Charng, Hoojoong Kim, Rolf D. Reitz, and Yongmo Kim. "Comparisons of Diesel PCCI Combustion Simulations Using a Representative Interactive Flamelet Model and Direct Integration of CFD With Detailed Chemistry." Journal of Engineering for Gas Turbines and Power 129, no. 1 (2006): 252–60. http://dx.doi.org/10.1115/1.2181597.

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Diesel engine simulation results using two different combustion models are presented in this study, namely the representative interactive flamelet (RIF) model and the direct integration of computational fluid dynamics and CHEMKIN. Both models have been implemented into an improved version of the KIVA code. The KIVA/RIF model uses a single flamelet approach and also considers the effects of vaporization on turbulence-chemistry interactions. The KIVA/CHEMKIN model uses a direct integration approach that solves for the chemical reactions in each computational cell. The above two models are applie
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O'Meara, Simon Patrick, Shuxuan Xu, David Topping, et al. "PyCHAM (v2.1.1): a Python box model for simulating aerosol chambers." Geoscientific Model Development 14, no. 2 (2021): 675–702. http://dx.doi.org/10.5194/gmd-14-675-2021.

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Abstract. In this paper the CHemistry with Aerosol Microphysics in Python (PyCHAM) box model software for aerosol chambers is described and assessed against benchmark simulations for accuracy. The model solves the coupled system of ordinary differential equations for gas-phase chemistry, gas–particle partitioning and gas–wall partitioning. Additionally, it can solve for coagulation, nucleation and particle loss to walls. PyCHAM is open-source, whilst the graphical user interface, modular structure, manual, example plotting scripts, and suite of tests for troubleshooting and tracking the effect
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Partridge, D. G., J. A. Vrugt, P. Tunved, A. M. L. Ekman, D. Gorea, and A. Sorooshian. "Inverse modeling of cloud-aerosol interactions – Part 1: Detailed response surface analysis." Atmospheric Chemistry and Physics 11, no. 14 (2011): 7269–87. http://dx.doi.org/10.5194/acp-11-7269-2011.

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Abstract. New methodologies are required to probe the sensitivity of parameters describing cloud droplet activation. This paper presents an inverse modeling-based method for exploring cloud-aerosol interactions via response surfaces. The objective function, containing the difference between the measured and model predicted cloud droplet size distribution is studied in a two-dimensional framework, and presented for pseudo-adiabatic cloud parcel model parameters that are pair-wise selected. From this response surface analysis it is shown that the susceptibility of cloud droplet size distribution
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38

Kulkarni, Rohit, and Wolfgang Polifke. "Large Eddy Simulation of Autoignition in a Turbulent Hydrogen Jet Flame Using a Progress Variable Approach." Journal of Combustion 2012 (2012): 1–11. http://dx.doi.org/10.1155/2012/780370.

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The potential of a progress variable formulation for predicting autoignition and subsequent kernel development in a nonpremixed jet flame is explored in the LES (Large Eddy Simulation) context. The chemistry is tabulated as a function of mixture fraction and a composite progress variable, which is defined as a combination of an intermediate and a product species. Transport equations are solved for mixture fraction and progress variable. The filtered mean source term for the progress variable is closed using a probability density function of presumed shape for the mixture fraction. Subgrid fluc
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39

Rhodes, Kent. "Modern Microscopy on the Light Side Analyzing Chemical States and Phases." Microscopy Today 1, no. 7 (1993): 12–15. http://dx.doi.org/10.1017/s1551929500068851.

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As an industrial consulting laboratory specializing in small particle, thin film, and surface analysis, instrumental techniques to solve problems involving contamination, failure analysis, processing control, and materials research are used on a daily basis. In many cases, elemental analysis for samples is sufficient to pinpoint problems and suggest solutions. However, some cases require a more detailed understanding of chemical states and phases in small particles and films than that typically obtained from light and electron microscopy and x-ray microanalysis.The chemical states and phases i
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40

Khaniani, Yeganeh, and Alireza Badiei. "Linnett Double Quartet Theory, Challenging the Pairing Electrons." E-Journal of Chemistry 6, no. 1 (2009): 169–76. http://dx.doi.org/10.1155/2009/489153.

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Linnett proposed his theory 45 years after Lewis's supposition. During these years Pauling, Mulliken and Hund made different molecular structure models based on valance bond and molecular orbital theory. Their theories were seemed to fit many experiences but had some inabilities. Linnett's double quartet theory could solved some important problems about stability of radicals, paramagnetism / diamagnetism in molecular systems, electronic structure in transition states and finally challenge of resonance and aromaticity. In this article we review some basic ideas and concepts concerning different
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Erkimbaev, Adilbek O., Vladimir Yu Zitserman, Georgii A. Kobzev, and Andrey V. Kosinov. "Ontological Concepts and Taxonomies for Nano World." Journal of Information & Knowledge Management 18, no. 02 (2019): 1950014. http://dx.doi.org/10.1142/s021964921950014x.

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The purpose of the paper is to provide a detailed overview of the methods of indexing and categorizing data generated to solve problems in a complex and multifaceted field of knowledge related to the application of nanotechnology. Analysis of the capabilities and restrictions of various categorization methods are applied to the issues of the subject field, starting with simple classification schemes and up to high level ontologies. The content of integrating methods and approaches developed in many natural sciences is considered: life science, chemistry, material science, etc. The main restric
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Mazaheri, Karim, and Alireza Shakeri. "Numerical Study of Pollutant Emissions in a Jet Stirred Reactor under Elevated Pressure Lean Premixed Conditions." Mathematical Problems in Engineering 2016 (2016): 1–10. http://dx.doi.org/10.1155/2016/4179638.

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Numerical study of pollutant emissions (NO and CO) in a Jet Stirred Reactor (JSR) combustor for methane oxidation under Elevated Pressure Lean Premixed (EPLP) conditions is presented. A Detailed Flow-field Simplified Chemistry (DFSC) method, a low computational cost method, is employed for predicting NO and CO concentrations. Reynolds Averaged Navier Stokes (RANS) equations with species transport equations are solved. Improved-coefficient five-step global mechanisms derived from a new evolutionary-based approach were taken as combustion kinetics. For modeling turbulent flow field, Reynolds Str
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43

Bonn, B., H. Korhonen, T. Petäjä, M. Boy та M. Kulmala. "Understanding the formation of biogenic secondary organic aerosol from α-pinene in smog chamber studies: role of organic peroxy radicals". Atmospheric Chemistry and Physics Discussions 7, № 2 (2007): 3901–39. http://dx.doi.org/10.5194/acpd-7-3901-2007.

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Abstract. This study focusses on the description of the nucleation process observed during the ozone reaction of the biogenic monoterpene α-pinene in smog chambers. Therefore, a detailed aerosol dynamics model (UHMA) was extended by a tropospheric chemistry module and a detailed description of the first steps of organic nucleation. We assume secondary ozonides to act as nucleation initiating molecules, which are subsequently activated by reactions with organic peroxy radicals (RO2). With this set-up the observed particle size distributions of an exemplary experiment in Valencia was reproduced,
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44

Riesmeier, E., S. Honnet, and N. Peters. "Flamelet Modeling of Pollutant Formation in a Gas Turbine Combustion Chamber Using Detailed Chemistry for a Kerosene Model Fuel." Journal of Engineering for Gas Turbines and Power 126, no. 4 (2004): 899–905. http://dx.doi.org/10.1115/1.1787507.

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Combustion and pollutant formation in a gas turbine combustion chamber is investigated numerically using the Eulerian particle flamelet model. The code solving the unsteady flamelet equations is coupled to an unstructured computational fluid dynamics (CFD) code providing solutions for the flow and mixture field from which the flamelet parameters can be extracted. Flamelets are initialized in the fuel-rich region close to the fuel injectors of the combustor. They are represented by marker particles that are convected through the flow field. Each flamelet takes a different pathway through the co
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Si, Pengfei, Xiangyang Rong, Angui Li, Xiaodan Min, Zhengwu Yang, and Wei Xie. "The Design of Water Intake System and Analysis of Water Quality Conditions of the Regional Energy System of Complex River Water Source Heat Pump." Open Fuels & Energy Science Journal 8, no. 1 (2015): 38–42. http://dx.doi.org/10.2174/1876973x01508010038.

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As a realization of the energy cascade utilization, the regional energy system has the significant potential of energy saving. As a kind of renewable energy, river water source heat pump also can greatly reduce the energy consumption of refrigeration and heating system. Combining the regional energy and water source heat pump technology, to achieve cooling, heating and power supply for a plurality of block building is of great significance to reduce building energy consumption. This paper introduces a practical engineering case which combines the regional energy system of complex river water s
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Farajzadeh, R., T. Matsuura, D. van Batenburg, and H. Dijk. "Detailed Modeling of the Alkali/Surfactant/Polymer (ASP) Process by Coupling a Multipurpose Reservoir Simulator to the Chemistry Package PHREEQC." SPE Reservoir Evaluation & Engineering 15, no. 04 (2012): 423–35. http://dx.doi.org/10.2118/143671-pa.

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Summary Accurate modeling of an ASP flood requires detailed representation of geochemistry and, if natural acids are present, the saponification process. Geochemistry and saponification affect the propagation of the injected chemicals and the amount of generated natural soaps. These in turn determine the chemical phase behavior and, hence, the effectiveness of the ASP process. In this paper, it is shown that by coupling a multipurpose reservoir simulator (MPRS) with PHREEQC (Parkhurst and Appelo 1999; Charlton and Parkhurst 2008), a robust and flexible tool is developed to model ASP floods. PH
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Sabelfeld, Karl K., and Nikita Popov. "Monte Carlo tracking drift-diffusion trajectories algorithm for solving narrow escape problems." Monte Carlo Methods and Applications 26, no. 3 (2020): 177–91. http://dx.doi.org/10.1515/mcma-2020-2073.

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AbstractThis study deals with a narrow escape problem, a well-know difficult problem of evaluating the probability for a diffusing particle to reach a small part of a boundary far away from the starting position of the particle. A direct simulation of the diffusion trajectories would take an enormous computer simulation time. Instead, we use a different approach which drastically improves the efficiency of the diffusion trajectory tracking algorithm by introducing an artificial drift velocity directed to the target position. The method can be efficiently applied to solve narrow escape problems
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Ouyed, Amir, Rachid Ouyed, and Prashanth Jaikumar. "The Structure of the Hadron-Quark Combustion Zone." Universe 5, no. 6 (2019): 136. http://dx.doi.org/10.3390/universe5060136.

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Hadron-quark combustion in dense matter is a central topic in the study of phases in compact stars and their high-energy astrophysics. We critically reviewed the literature on hadron-quark combustion, dividing them into a “first wave” that treats the problem as a steady-state burning with or without constraints of mechanical equilibrium, and a “second wave” which uses numerical techniques to resolve the burning front and solves the underlying partial differential equations for the chemistry of the burning front under less restrictive conditions. We detailed the inaccuracies that the second wav
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Nagorny, Pavlo. "REVIEW OF THE TEXTBOOK “NANOCHEMISTRY AND NANOTECHNOLOGIES” TEREBILENKO K. V, OGENKO V. M." Ukrainian Chemistry Journal 86, no. 10 (2020): 129–31. http://dx.doi.org/10.33609/2708-129x.86.10.2020.129-131.

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A review of the textbook «Nanochemistry and nanotechnology» for students of the chemical specialties of the basic set of knowledge, which aims аре to form opportunities of the students to solve professional problems and in-depth analysis of modern nanomaterials for the latest technologies. The authors give clear definitions of scientific terms that are used in both the world literature and in highly specialized areas of research. The developers of the manual summarize and systematize the theoretical achievements in the field of classification, methods of obtaining, stabilizing and using variou
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Holton, James M. "A beginner's guide to radiation damage." Journal of Synchrotron Radiation 16, no. 2 (2009): 133–42. http://dx.doi.org/10.1107/s0909049509004361.

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Many advances in the understanding of radiation damage to protein crystals, particularly at cryogenic temperatures, have been made in recent years, but with this comes an expanding literature, and, to the new breed of protein crystallographer who is not really interested in X-ray physics or radiation chemistry but just wants to solve a biologically relevant structure, the technical nature and breadth of this literature can be daunting. The purpose of this paper is to serve as a rough guide to radiation damage issues, and to provide references to the more exacting and detailed work. No attempt
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