CPU Issues in the Representation of the Molecular Structure of Petroleum Resid through Characterization, Reaction, and Monte Carlo Modeling

Petti, Thomas F.; Trauth, Daniel M.; Starck, Scott M.; Neurock, Matthew; Yaşar, Muzaffer; Klein, Michael T.

doi:10.1021/ef00045a009

Cited by 25 publications

(23 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Fundamentally, a more gratifying approach is to incorporate knowledge about the compound classes, as described in some of the work by Mike Klein . It is actually quite interesting to see how his ideas to implement a tractable description using probability density functions developed over an extended period of time. − By incorporation of more knowledge of the chemical identity of species, the pragmatic utility of these models for refining was not lost. A strategy to translate the results from such models to pseudo-compound lumps based on the boiling fraction was included in the development of these ideas…”

Section: Overview Of Visbreaking Modelsmentioning

confidence: 99%

Thermal Conversion Modeling of Visbreaking at Temperatures below 400 °C

Klerk

2020

Energy Fuels

View full text Add to dashboard Cite

This paper is in honor of Michael (Mike) T. Klein, and his contributions to the modeling of thermal conversion are highlighted within the context of this study. The question that was posed is whether thermal conversion models developed for conventional visbreaking (430–490 °C) are adequate for the description of visbreaking at lower temperatures? This topic is relevant to partial upgrading of bitumen by visbreaking at temperatures of <400 °C. Insights from thermal conversion performed at 100–430 °C were employed to revisit the description of the free radical chemistry and how temperature affected the relative importance of thermal reactions. With a decreasing temperature, the increasing contribution of reactions, such as molecule-induced homolysis and the presence of “persistent” free radical species in the feed, results in a higher free radical concentration than is predicted by initiation through thermally induced homolytic bond dissociation. With a decreasing temperature, transfer reactions are also increasing in relative importance. This affects propagation and termination reactions. One of the important consequences of the increased contribution of transfer reactions at lower temperatures is that the apparent activation energy of cracking is reduced. The threshold temperature below which conventional visbreaking models no longer provide an adequate description of conversion is 380–400 °C. Drawing on the differences that must be captured to model low-temperature thermal conversion, it was shown that the development work by Mike Klein provided a solid basis for such modeling. Of particular importance is the ability to incorporate reactive intermediates that include radical isomers and to model transfer reactions. Quantitative structure–reactivity relationships captured the essence of the chemistry that must be reflected to model low-temperature thermal conversion.

show abstract

Section: Overview Of Visbreaking Modelsmentioning

confidence: 99%

Thermal Conversion Modeling of Visbreaking at Temperatures below 400 °C

Klerk

2020

Energy Fuels

View full text Add to dashboard Cite

show abstract

“…This more detailed methodology has been used by the petrochemical industry to characterize feedstock impacts on product properties derived through chemical processing [8][9][10][11][12]. The structural groups of interest can be readily determined using a number of analytical tools.…”

Section: Overview Of Gasoline Compositionmentioning

confidence: 99%

Development of an Experimental Database and Chemical Kinetic Models for Surrogate Gasoline Fuels

Pitz

Cernansky

Dryer

et al. 2007

SAE Technical Paper Series

321

243

View full text Add to dashboard Cite

The development of surrogate mixtures that represent gasoline combustion behavior is reviewed.1 Combustion chemistry behavioral targets that a surrogate should accurately reproduce, particularly for emulating homogeneous charge compression ignition (HCCI) operation, are carefully identified. Both short and long term research needs to support development of more robust surrogate fuel compositions are described. Candidate component species are identified and the status of present chemical kinetic models for these components and their interactions are discussed. Recommendations are made for the initial components to be included in gasoline surrogates for near term development. Components that can be added to refine predictions and to include additional behavioral targets are identified as well. Thermodynamic, thermochemical and transport properties that require further investigation are discussed.

show abstract

“…There are many studies in the literature that focus on reconstruction of oil fractions. ,,,, The models proposed in these studies are based on the defined structural parameters. The values of these parameters are optimized using the experimental data of the target mixture.…”

Section: Sr Optimization Timementioning

confidence: 99%

Stochastic Reconstruction of Complex Heavy Oil Molecules Using an Artificial Neural Network

2017

Self Cite

View full text Add to dashboard Cite

An approach for the stochastic reconstruction of petroleum fractions based on the joint use of artificial neural networks and genetic algorithms was developed. This hybrid approach reduced the time required for optimization of the composition of the petroleum fraction without sacrificing accuracy. A reasonable initial structural parameter set in the optimization space was determined using an artificial neural network. Then, the initial parameter set was optimized using a genetic algorithm. The simulations show that the time savings were between 62 and 74% for the samples used. This development is critical, considering that the characteristic time required for the optimization procedure is hours or even days for stochastic reconstruction. In addition, the standalone use of the artificial neural network step that produces instantaneous results may help where it is necessary to make quick decisions.

show abstract

CPU Issues in the Representation of the Molecular Structure of Petroleum Resid through Characterization, Reaction, and Monte Carlo Modeling

Cited by 25 publications

References 0 publications

Thermal Conversion Modeling of Visbreaking at Temperatures below 400 °C

Thermal Conversion Modeling of Visbreaking at Temperatures below 400 °C

Development of an Experimental Database and Chemical Kinetic Models for Surrogate Gasoline Fuels

Stochastic Reconstruction of Complex Heavy Oil Molecules Using an Artificial Neural Network

Contact Info

Product

Resources

About