Relevant bibliographies by topics / Large-scale kinetic models

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Large-scale kinetic models'

Author: Grafiati
Published: 3 June 2025
Last updated: 31 July 2025

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Journal articles on the topic "Large-scale kinetic models"

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Bhattacharjee, Binita, Douglas A. Schwer, Paul I. Barton, and William H. Green. "Optimally-reduced kinetic models: reaction elimination in large-scale kinetic mechanisms." Combustion and Flame 135, no. 3 (2003): 191–208. http://dx.doi.org/10.1016/s0010-2180(03)00159-7.

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Nikolaev, Evgeni V., Priti Pharkya, Costas D. Maranas, and Antonios Armaou. "OPTIMAL SELECTION OF ENZYME LEVELS USING LARGE-SCALE KINETIC MODELS." IFAC Proceedings Volumes 38, no. 1 (2005): 25–30. http://dx.doi.org/10.3182/20050703-6-cz-1902.02208.

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Herty, Michael, and Christian Ringhofer. "Large time behavior of averaged kinetic models on networks." Mathematical Models and Methods in Applied Sciences 25, no. 05 (2015): 875–904. http://dx.doi.org/10.1142/s0218202515500219.

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We are interested in flows on general networks and derive a kinetic equation describing general production, social or transportation networks. Corresponding macroscopic transport equations for large time and homogenized behavior are obtained and studied numerically. This work continues a recent discussion [Averaged kinetic models for flows on unstructured networks, Kinetic Related Models 4 (2011) 1081–1096] and provides additionally explicit equilibrium solutions, second-order macroscopic approximations as well as numerical simulations on a large scale homogenized network.
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Zhang, Lei, Xiao Han, Xinbin Zhang, and Jihong Yan. "Door-Triggering Mechanism for Large-Scale Rapid-Decompression Experiments." International Journal of Aerospace Engineering 2020 (August 1, 2020): 1–9. http://dx.doi.org/10.1155/2020/6841651.

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For large-scale rapid-decompression experiments, a new door-triggering mechanism is proposed for a 750 mm diameter pressure relief channel. Quick opening of the door is realized by utilizing a spring-based release mechanism to instantly convert large amounts of elastic potential energy into kinetic energy. To counteract the significant inertial effect of the high-speed door on the chamber, a flywheel-based cushioning mechanism is designed to absorb the kinetic energy of the door after opening. This carefully designed mechanism consists of the closing mechanism, energy storage unit, locking/rel
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Berkemeier, Thomas, Matteo Krüger, Aryeh Feinberg, Marcel Müller, Ulrich Pöschl, and Ulrich K. Krieger. "Accelerating models for multiphase chemical kinetics through machine learning with polynomial chaos expansion and neural networks." Geoscientific Model Development 16, no. 7 (2023): 2037–54. http://dx.doi.org/10.5194/gmd-16-2037-2023.

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Abstract. The heterogeneous chemistry of atmospheric aerosols involves multiphase chemical kinetics that can be described by kinetic multi-layer models (KMs) that explicitly resolve mass transport and chemical reactions. However, KMs are computationally too expensive to be used as sub-modules in large-scale atmospheric models, and the computational costs also limit their utility in inverse-modeling approaches commonly used to infer aerosol kinetic parameters from laboratory studies. In this study, we show how machine learning methods can generate inexpensive surrogate models for the kinetic mu
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Gábor, Attila, Alejandro F. Villaverde, and Julio R. Banga. "Parameter identifiability analysis and visualization in large-scale kinetic models of biosystems." BMC Systems Biology 11, no. 1 (2017): 54. https://doi.org/10.1186/s12918-017-0428-y.

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<strong>Background: </strong>Kinetic models of biochemical systems usually consist of ordinary differential equations that have many unknown parameters. Some of these parameters are often practically unidentifiable, that is, their values cannot be uniquely determined from the available data. Possible causes are lack of influence on the measured outputs, interdependence among parameters, and poor data quality. Uncorrelated parameters can be seen as the key tuning knobs of a predictive model. Therefore, before attempting to perform parameter estimation (model calibration) it is important to char
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Adiamah, Delali A., Julia Handl, and Jean-Marc Schwartz. "Streamlining the construction of large-scale dynamic models using generic kinetic equations." Bioinformatics 26, no. 10 (2010): 1324–31. http://dx.doi.org/10.1093/bioinformatics/btq136.

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Li, Kuijun, Priyadarshi Mahapatra, K. Sham Bhat, David C. Miller, and David S. Mebane. "Multi-scale modeling of an amine sorbent fluidized bed adsorber with dynamic discrepancy reduced modeling." Reaction Chemistry & Engineering 2, no. 4 (2017): 550–60. http://dx.doi.org/10.1039/c7re00040e.

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van Lent, Paul, Olga Bunkova, Bálint Magyar, Léon Planken, Joep Schmitz, and Thomas Abeel. "Jaxkineticmodel: Neural ordinary differential equations inspired parameterization of kinetic models." PLOS Computational Biology 21, no. 7 (2025): e1012733. https://doi.org/10.1371/journal.pcbi.1012733.

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Motivation: Metabolic kinetic models are widely used to model biological systems. Despite their widespread use, it remains challenging to parameterize these Ordinary Differential Equations (ODE) for large scale kinetic models. Recent work on neural ODEs has shown the potential for modeling time-series data using neural networks, and many methodological developments in this field can similarly be applied to kinetic models. Results: We have implemented a simulation and training framework for Systems Biology Markup Language (SBML) models using JAX/Diffrax, which we named jaxkineticmodel. JAX allo
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Cancellieri, Dominique, Valérie Leroy-Cancellieri, Xavier Silvani, and Frédéric Morandini. "New experimental diagnostics in combustion of forest fuels: microscale appreciation for a macroscale approach." Natural Hazards and Earth System Sciences 18, no. 7 (2018): 1957–68. http://dx.doi.org/10.5194/nhess-18-1957-2018.

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Abstract. In modelling the wildfire behaviour, good knowledge of the mechanisms and the kinetic parameters controlling the thermal decomposition of forest fuel is of great importance. The kinetic modelling is based on the mass-loss rate, which defines the mass-source term of combustible gases that supply the flames and influences the propagation of wildland fires. In this work, we investigated the thermal degradation of three different fuels using a multi-scale approach. Lab-scale experimental diagnostics such as thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), use of
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Dissertations / Theses on the topic "Large-scale kinetic models"

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Stanford, Natalie Jane. "Towards a full genome-scale model of yeast metabolism." Thesis, University of Manchester, 2011. https://www.research.manchester.ac.uk/portal/en/theses/towards-a-full-genomescale-model-of-yeast-metabolism(1c1c018e-3679-4807-ae1b-79d316e09a22).html.

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Gaining a quantitative understanding of metabolic behaviour has long been a major scientific goal. Beginning with crude mass balance experiments and progressing through enzyme kinetics, single-pathway models and collaborative efforts such as a community- based yeast reconstruction and onwards to the digital human. The primary goal of this research was to generate a large-scale kinetic metabolic model of yeast metabolism. As a community our ability to produce large-scale dynamic metabolic models has typically been limited by the time and cost involved in obtaining exact measurements of all rele
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Books on the topic "Large-scale kinetic models"

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Succi, Sauro. From Kinetic Theory to Navier–Stokes Hydrodynamics. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780199592357.003.0005.

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This Chapter illustrates the derivation of the macroscopic fluid equations, starting from Boltzmann’s kinetic theory. Two routes are presented, the heuristic derivation based on the enslaving of fast modes to slow ones, and the Hilbert–Chapman–Enskog procedure, based on low-Knudsen number asymptotic expansions. The former is handier but mathematically less rigorous than the latter. Either ways, the assumption of weak departure from local equilibrium proves crucial in recovering hydrodynamics as a large-scale limit of kinetic theory.
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Kalinichenko, Evgeny. Theory and methods for calculating the inertial-braking characteristics of a ship. «Scientific Route» OÜ, 2020. http://dx.doi.org/10.21303/978-617-7319-30-5.

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One of the most serious problems of modern navigation is the accident rate that occurs due to inept or belated maneuvering of ships. As a result of accidents in the world, more than 200 ships die every year and every fourth receives significant damage. Full-scale tests show that the stopping distance of large-tonnage ships turn out to be much less permissible, and shipbuilders are able to significantly reduce the astern power of such ships, making them cheaper at the expense of safety. The low accuracy of inertial-braking characteristics is mainly due to unqualified field tests. Analysis of gr
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Book chapters on the topic "Large-scale kinetic models"

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Gábor, Attila, Katalin M. Hangos, Gábor Szederkényi, and Julio R. Banga. "On the Verification and Correction of Large-Scale Kinetic Models in Systems Biology." In Computational Methods in Systems Biology. Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-642-40708-6_16.

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Wang, S. W., P. G. Georgopoulos, G. Li, and H. Rabitz. "Computationally Efficient Atmospheric Chemical Kinetic Modeling by Means of High Dimensional Model Representation (HDMR)." In Large-Scale Scientific Computing. Springer Berlin Heidelberg, 2001. http://dx.doi.org/10.1007/3-540-45346-6_34.

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Aprosin, D. V., M. H. Brenerman, and A. R. Kessel. "Stochastic Model of Liquid Filtration in Porous Media with Large-Scale Inhomogeneities." In Mathematics of Heat Transfer. Oxford University PressOxford, 1998. http://dx.doi.org/10.1093/oso/9780198503583.003.0007.

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Abstract Universally accepted hydrodynamical models of oil displacement are applicable only when the oil stratum has micro-scale inhomogenities and can be modelled as a continuous medium. For solid-liquid stratums with large scale inhomogeneities, an alternative stochastic approach is suggested here using dynamic percolation theory instead of traditional differential equations. A system of kinetic equations is obtained on a regular lattice, analogous to those in statistical physics. Numerical simulations find the non-stationary pumping regimes which give larger displacement fluxes than in the
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Di Maggio, Jimena, Juan C. Diaz Ricci, and M. Soledad Diaz. "Parameter Estimation in Kinetic Models for Large Scale Metabolic Networks with Advanced Mathematical Programming Techniques." In Computer Aided Chemical Engineering. Elsevier, 2010. http://dx.doi.org/10.1016/s1570-7946(10)28060-4.

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Gupta, Surendra Prakash. "MATHEMATICAL MODELS IN DRUG TARGET ANALYSIS: PHARMACOKINETIC AND PHARMACODYNAMIC APPROACH." In Futuristic Trends in Contemporary Mathematics & Applications Volume 3 Book 4. Iterative International Publisher, Selfypage Developers Pvt Ltd, 2024. http://dx.doi.org/10.58532/v3bbcm4p2ch3.

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Accurate prediction of drug targets is essential for successful drug design and optimization in the drug discovery and development realm. Various mathematical models have been developed to aid in drug target prediction, incorporating different data types and techniques. One approach is to identify and quantify the protein pathway that is important to the development of diseases or affected by drug therapy with proteome data. This approach involves the construction of quantitative system pharmaceutical models of a disease scale that can predict the therapeutic or side effects of drugs. Another
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Wang, Jin, and Q. Peter He. "Microalgae–methanotroph cocultures for carbon and nutrient recovery from wastewater." In Algal Systems for Resource Recovery from Waste and Wastewater. IWA Publishing, 2023. http://dx.doi.org/10.2166/9781789063547_0103.

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Abstract Wastewater produced from municipal, agricultural, and industrial processes has caused detrimental impacts on local communities and environments. In addition, wastewater is the fifth largest anthropogenic source of methane emissions globally. Although anaerobic digestion is a proven waste management technology with many environmental benefits, its application is limited to large-scale water resource recovery facilities. This is due to the poor return-on-investment caused by the contaminants present in raw biogas and nutrient-rich liquid digestate that require further treatments, some o
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Brenerman, M. H., and A. R. Kessel. "Stochastic Geometric Model of Combustion in Two-Phase Turbulent Flow." In Mathematics of Heat Transfer. Oxford University PressOxford, 1998. http://dx.doi.org/10.1093/oso/9780198503583.003.0013.

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Abstract The universally accepted continuous mixture (CM) models are valid for describing two-phase flows (TPF) with inhomogenities, whose characteristic size is much less than the scale of the problem. Generally speaking, TPF characterized by large-scale inhomogeneities cannot be described by CM models. A combined Eulerian-Lagrangian mathematical model of combustion in TPF with large-scale inhomogenities is presented here. It treats the kinetics of the carrying phase as a random process and the kinetics of the dispersed phase as a random walk (macro-scale Lagrangian approach). The interaction
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Brenerman, M. H., and A. R. Kessel. "Random Walk Trajectory Model of Interphase Heat Exchange in Turbulent Two-Phase Flow." In Mathematics of Heat Transfer. Oxford University PressOxford, 1998. http://dx.doi.org/10.1093/oso/9780198503583.003.0014.

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Abstract The universally accepted continuous mixture (CM) models are valid for describing two-phase flows (TPF) when the inhomogeneities have a characteristic size which is much less than the scale of the problem. There is a great interest in creating alternative models. Here a combined EulerianLagrangian mathematical model of heat transfer in TPF with large-scale inhomogeneities is presented. It treats the kinetics of the carrying phase as a random process and that of the dispersed phase as a random walk (Lagrangian approach on a macro scale). The interaction between the particles and the car
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Hafner, Marc, and Heinz Koeppl. "Stochastic Simulations in Systems Biology." In Handbook of Research on Computational Science and Engineering. IGI Global, 2012. http://dx.doi.org/10.4018/978-1-61350-116-0.ch012.

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With the advances in measurement technology for molecular biology, predictive mathematical models of cellular processes come in reach. A large fraction of such models addresses the kinetics of interaction between biomolecules such as proteins, transcription factors, genes, and messenger RNA. In contrast to classical chemical kinetics – utilizing the reaction-rate equation – the small volume of cellular compartments requires accounting for the stochasticity of chemical kinetics. In this chapter, we discuss methods to generate sample paths of this underlying stochastic process for situations whe
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Paludo, Luana, Ana Paula Biz, Kamilla Marques Gonçalves, Christian Scapulatempo Strobel, Michelle Rossana Ferreira Vaz, and Michele Rigon Spier. "VALIDATION OF MATHEMATICAL MODELS AS A TOOL FOR PREDICTION OF Α-AMYLASE PRODUCTION BY COPRINUS COMATUSIN A LOW-COST CULTURE MEDIUM." In Engenharia de Alimentos: tópicos físicos, químicos e biológicos - Volume 1. Editora Científica Digital, 2024. http://dx.doi.org/10.37885/240316142.

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Goal: Studying new microbial sources and evaluating the growth kinetics behavior to predict large-scale production become essential. Besides, research with low-cost culture media has gained interest due to the need to decrease enzyme production costs. The literature concerning the use of macromycetes as a source of amylases, and applying mathematical models to predict their behavior is scarce. Methods: In this study, four growth kinetics in different compositions of culture media were carried out: two of them using different concentrations of Low-Grade Flour (LGF), one wheat mill by-product an
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Conference papers on the topic "Large-scale kinetic models"

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Raponi, Antonello, and Zoltan Nagy. "CompArt: Next-Generation Compartmental Models for Complex Systems Powered by Artificial Intelligence." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.186609.

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Compartmental models are widely used to simplify the analysis of complex fluid dynamics systems, yet subjective compartment definitions and computational constraints often limit their applicability. The CompArt algorithm introduces an AI-driven framework that automates compartmentalization in Computational Fluid Dynamics (CFD) simulations, optimizing both accuracy and efficiency. By leveraging unsupervised clustering techniques such as Agglomerative Clustering, CompArt identifies coherent flow regions based on velocity and turbulent kinetic energy dissipation rate, ensuring a data-driven, phys
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Pessina, Daniele, Roberto Andrea Abbiati, Davide Manca, and Maria M. Papathanasiou. "Machine learning-enhanced Sensitivity Analysis for Complex Pharmaceutical Systems." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.133428.

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Pharmacokinetic and pharmacodynamic (PK/PD) models are used to predict drug transport in the body and to assess treatment efficacy and optimal dosage. The kinetic parameters embedded in the models, which define transport across body compartments or drug efficacy, can be linked to patient-specific characteristics; understanding the parameter space-model output relationship is critical towards linking patient population heterogeneity to the therapeutic outcome variability. Global Sensitivity Analysis (GSA) is a well-established tool used to examine parameter-to-parameter interactions, shedding l
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Murali, Rohit, Benaissa Dekhici, Tao Chen, Dongda Zhang, and Michael Short. "Mechanistic and Data-Driven Models for Predicting Biogas Production in Anaerobic Digestion Processes." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.176459.

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Accurately predicting biogas production for real-time applications remains a challenge in anaerobic digestion (AD) due to the process's complexity and dynamic nature. While mechanistic models are essential for understanding and modelling AD processes, however they are highly non-linear and depend on detailed feedstock characterisation and parameter calibration. In contrast, data-driven models do not rely on predefined equations and rather use process data to capture the system's underlying dynamics. This study compares mechanistic and data-driven models for biogas prediction using lab-scale da
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Jia, Gengjie, Gregory N. Stephanopoulos, and Rudiyanto Gunawan. "Estimating Kinetic Parameters of Large-scale Metabolic Models." In 14th Asia Pacific Confederation of Chemical Engineering Congress. Research Publishing Services, 2012. http://dx.doi.org/10.3850/978-981-07-1445-1_821.

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Molla, Md Mamun, Bing-Chen Wang, and David C. S. Kuhn. "Large-Eddy Simulation of Physiological Pulsatile Flow Based on a Dynamic Nonlinear Subgrid-Scale Stress Model." In ASME 2011 9th International Conference on Nanochannels, Microchannels, and Minichannels. ASMEDC, 2011. http://dx.doi.org/10.1115/icnmm2011-58052.

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Pulsatile laminar-turbulent transitional flow in a three-dimensional (3D) constricted channel represents a challenging topic and has many important applications in bio-medical engineering. In this research, we numerically investigate the physics of a physiological pulsatile flow confined within a 3D channel with an idealized stenosis formed eccentrically on the top wall using the method of large-eddy simulation (LES). The advanced dynamic nonlinear subgrid-scale stress (SGS) model of Wang and Bergstrom [1] was implemented in the current LES approach to properly resolve the unrealistic SGS diss
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Yu, Y., and L. X. Zhou. "Modeling of Turbulence Modification Using Two-Time-Scale Dissipation Models and Accounting for the Particle Wake Effect." In ASME/JSME 2003 4th Joint Fluids Summer Engineering Conference. ASMEDC, 2003. http://dx.doi.org/10.1115/fedsm2003-45749.

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The presently developed two-phase turbulence models under-predict the gas turbulent fluctuation, because their turbulence modification models cannot totally reflect the effect of particles. In this paper, a two-time-scale dissipation model of turbulence modification, including a two-time-scale dissipation model for the two-phase velocity correlation and a two-time-scale dissipation model for the dissipation rate of gas turbulent kinetic energy, is proposed and used to simulate swirling gas-particle flows with a swirl number of 0.47. Besides, a gas turbulence augmentation model accounting for t
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Sedal, Audrey, Daniel Bruder, Joshua Bishop-Moser, Ram Vasudevan, and Sridhar Kota. "A Constitutive Model for Torsional Loads on Fluid-Driven Soft Robots." In ASME 2017 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/detc2017-67970.

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For soft robots to be utilized in medical devices, locomotion, industrial automation, and a number of other fields, they require accurate and computationally efficient models that capture both the kinetic behavior and inherent non-linearity. Fiber reinforcement enables soft robots to create useful motions, such as rotation, but poses additional complexity in modeling. The purpose of this paper is to present a constitutive model that relates the kinematic behaviour of a pneumatic fiber-reinforced soft actuator with its torsional loading. This model has the advantage of requiring minimal experim
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Hu, B., S. Banerjee, K. Liu, et al. "Large Eddy Simulation of a Turbulent Non-Reacting Spray Jet." In ASME 2015 Internal Combustion Engine Division Fall Technical Conference. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/icef2015-1033.

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We performed Large Eddy Simulation (LES) of a turbulent non-reacting n-Heptane spray jet, referred to as Spray H in the Engine Combustion Network (ECN), and executed a data analysis focused on key LES metrics such as fraction of resolved turbulent kinetic energy and similarity index. In the simulation, we used the dynamic structure model for the sub-grid stress, and the Lagrangian-based spray-parcel models coupled with the blob-injection model. The finest mesh-cell size used was characterized by an Adaptive Mesh Refinement (AMR) cell size of 0.0625 mm. To obtain ensemble statistics, we perform
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Sukoriansky, Semion, and Boris Galperin. "A Quasi-Normal Scale Elimination Theory of Turbulent Flows With Stable Stratification." In ASME 2008 9th Biennial Conference on Engineering Systems Design and Analysis. ASMEDC, 2008. http://dx.doi.org/10.1115/esda2008-59149.

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The Quasi-Normal Scale Elimination (QNSE) theory is a second order spectral closure capable of dealing with host of complicated factors introduced by nonlinearity and stable stratification. The theory is based upon a mapping of the actual velocity field to a quasi-Gaussian field whose modes are governed by the Langevin equation. The parameters of the mapping are calculated using a systematic process of successive averaging over small shells of velocity and temperature modes that eliminates them from the momentum and temperature equations. Turbulence and waves are treated as one entity and the
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Hosoi, Hideaki, and Hiroyuki Yoshida. "Model Development of Turbulent Dispersion Force for Advanced Two-Fluid Model in Consideration of Bubble-Liquid Phase Interactions." In 18th International Conference on Nuclear Engineering. ASMEDC, 2010. http://dx.doi.org/10.1115/icone18-29517.

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Two-fluid model can simulate two-phase flow by computational cost less than detailed two-phase simulation method such as interface tracking method. Therefore, two-fluid model is useful for thermal hydraulic analysis in large-scale domain such as rod bundles. However, since two-fluid model include a lot of constitutive equations, applicability of these constitutive equations must be verified by use of experimental results, and the two-fluid model has problems the result of analyses depends on accuracy of constitutive equations. To solve these problems, an advanced two-fluid model has been devel
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Reports on the topic "Large-scale kinetic models"

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Jury, William A., and David Russo. Characterization of Field-Scale Solute Transport in Spatially Variable Unsaturated Field Soils. United States Department of Agriculture, 1994. http://dx.doi.org/10.32747/1994.7568772.bard.

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This report describes activity conducted in several lines of research associated with field-scale water and solute processes. A major effort was put forth developing a stochastic continuum analysis for an important class of problems involving flow of reactive and non reactive chemicals under steady unsaturated flow. The field-scale velocity covariance tensor has been derived from local soil properties and their variability, producing a large-scale description of the medium that embodies all of the local variability in a statistical sense. Special cases of anisotropic medium properties not alig
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