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The development and validation against experimental results of a new gasoline surrogate complex kinetic mechanism is presented in this paper. The surrogate fuel is a ternary mixture of n heptane, iso octane and toluene. The full three…

Chemical Physics · Physics 2009-03-26 A. Pires Da Cruz , C. Pera , Jörg Anderlohr , Roda Bounaceur , Frédérique Battin-Leclerc

Recent advances in combustion science have led to the generation of large volumes of data from high-fidelity simulations, detailed chemical-kinetic calculations and engine-relevant measurements and create new opportunities for data-driven…

Chemical Physics · Physics 2026-04-29 Amirali Shateri , Zhiyin Yang , Yuying Yan , Manosh C. Paul , Jianfei Xie

A detailed mechanism for the four-component RD387 gasoline surrogate developed by Lawrence Livermore National Laboratory has shown good agreement with experiments in engine-relevant conditions. However, with 1388 species and 5933 reversible…

Chemical Physics · Physics 2015-04-15 Kyle E. Niemeyer , Chih-Jen Sung

Liquid transportation fuels require costly and time-consuming tests to characterize metrics, such as Research Octane Number (RON) for gasoline. If fuel sale restrictions requiring use of standard Cooperative Fuel Research testing procedures…

Chemical Physics · Physics 2016-07-06 Shane R. Daly , Kyle E. Niemeyer , William J. Cannella , Christopher L. Hagen

Accurately predicting the behavior of a nuclear reactor requires multiphysics simulation of coupled neutronics, thermal-hydraulics and fuel thermo-mechanics. The fuel thermo-mechanical response provides essential information for operational…

Computational Engineering, Finance, and Science · Computer Science 2021-04-21 Yifeng Che , Joseph Yurko , Koroush Shirvan

Strategies and recommendations for performing skeletal reductions of multicomponent surrogate fuels are presented, through the generation and validation of skeletal mechanisms for a three-component toluene reference fuel. Using the directed…

Chemical Physics · Physics 2014-09-29 Kyle E Niemeyer , Chih-Jen Sung

This paper develops a surrogate model refinement approach for the simulation of dynamical systems and the solution of optimization problems governed by dynamical systems in which surrogates replace expensive-to-compute state- and…

Optimization and Control · Mathematics 2025-09-08 Jonathan R. Cangelosi , Matthias Heinkenschloss

Nonequilibrium chemistry is central to many astrophysical environments but remains a major computational bottleneck in simulations because solving the associated stiff ODE systems is expensive. Neural surrogates promise large speedups, yet…

Astrophysics of Galaxies · Physics 2026-04-15 Robin Janssen , Lorenzo Branca , Tobias Buck

Alternative formulations for the optimization of chemical process flowsheets are presented that leverage surrogate models and implicit functions to replace and remove, respectively, the algebraic equations that describe a…

Optimization and Control · Mathematics 2024-04-23 Sergio I. Bugosen , Carl D. Laird , Robert B. Parker

Modern autonomous vehicle systems use complex perception and control components. These components can rapidly change during development of such systems, requiring constant re-testing. Unfortunately, high-fidelity simulations of these…

Systems and Control · Electrical Eng. & Systems 2023-07-14 Keyur Joshi , Chiao Hsieh , Sayan Mitra , Sasa Misailovic

Surrogate models are used for global approximation of responses generated by expensive computer experiments like CFD applications. In this paper, we make use of structural similarities which are shared by a class of related problems. We…

Numerical Analysis · Mathematics 2012-06-20 Benjamin Rosenbaum , Volker Schulz

Several applications such as nuclear forensics, nuclear fuel cycle simulations and sensitivity analysis require methods to quickly compute spent fuel nuclide compositions for various irradiation histories. Traditionally, this has been done…

Computational Physics · Physics 2021-03-16 Antonio Figueroa , Malte Goettsche

Due to the rapid combustion nature of gasolines, most of the experimental measurements of research octane number (RON) could only yield macroscopic quantities such as ignition delay time and pressure variations, but fail to yield…

Chemical Physics · Physics 2023-01-30 Ruijie Zhu

High-speed flight vehicles, which travel much faster than the speed of sound, are crucial for national defense and space exploration. However, accurately predicting their behavior under numerous, varied flight conditions is a challenge and…

Machine Learning · Computer Science 2024-11-07 Tyler E. Korenyi-Both , Nathan J. Falkiewicz , Matthew C. Jones

Breakthroughs in aerodynamic optimization have made it possible to develop efficient modes of transport with lesser exploitation of valuable resources. This makes it crucial for technical professionals such as engineers and scientists to…

Fluid Dynamics · Physics 2023-11-09 Paras Singh , Harshit Gupta , Ojas Vinayak , Aryan Tyagi

Recent developments of advanced driver-assistance systems necessitate an increasing number of tests to validate new technologies. These tests cannot be carried out on track in a reasonable amount of time and automotive groups rely on…

Machine Learning · Statistics 2022-12-16 Clara Carlier , Arnaud Franju , Matthieu Lerasle , Mathias Obrebski

High-fidelity numerical simulation of subsurface flow is computationally intensive, especially for many-query tasks such as uncertainty quantification and data assimilation. Deep learning (DL) surrogates can significantly accelerate forward…

Machine Learning · Computer Science 2026-04-15 Jiale Liu , Nanzhe Wang

This paper presents an approch for modeling with one single kinetic mechanism the chemistry of the autoignition and combustion processes inside an internal combustion engine, as well as the chemical kinetics governing the post-oxidation of…

Chemical Physics · Physics 2009-03-24 Jörg Anderlohr , Roda Bounaceur , A. Pires Da Cruz , Frédérique Battin-Leclerc

Butanol has received significant research attention as a second-generation biofuel in the past few years. In the present study, skeletal mechanisms for four butanol isomers were generated from two widely accepted, well-validated detailed…

Chemical Physics · Physics 2017-06-08 Xin Hui , Kyle E. Niemeyer , Kyle B. Brady , Chih-Jen Sung

Generative AI models have made significant progress in automating the creation of 3D shapes, which has the potential to transform car design. In engineering design and optimization, evaluating engineering metrics is crucial. To make…

Machine Learning · Computer Science 2023-06-13 Binyang Song , Chenyang Yuan , Frank Permenter , Nikos Arechiga , Faez Ahmed
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