Lumping Analysis in Monomolecular Reaction Systems. Analysis of the Exactly Lumpable System

Wei, James Cheng‐Chung; Kuo, Jui‐Chao

doi:10.1021/i160029a019

Cited by 247 publications

(119 citation statements)

References 2 publications

(4 reference statements)

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“…The core of this approach is to partition all the species into several classes (e.g., paraffins, olefins, naphthenes, and aromatics, abbreviated as PONA), and simply treat each class as an unique entity. 76 This can substantially minimize the complexity of mixture system and provide valuable information, such as prediction of gasoline yields. Decades later, this lumping analysis has been renewed as structure-oriented lumping (SOL), 77 by which the structurally similar molecules are grouped according to mathematical formalism on the molecular level.…”

Section: Chemistry Of Biomoleculesmentioning

confidence: 99%

The critical role of heterogeneous catalysis in lignocellulosic biomass conversion

Lin

Huber

2009

Energy Environ. Sci.

413

250

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Lignocellulosic biofuels have a tremendous potential to reduce problems caused by our dependence on fossil fuels. The current roadblock with biofuels is the lack of economical conversion technologies. Heterogeneous catalysis offers immense potential in helping to make lignocellulosic biofuels a commercial reality. In this article we discuss the central role of heterogeneous catalysis in biomass conversion. We review the science of catalysis and the different routes to make biofuels. During the last several decades multiple new spectroscopic, theoretical, and synthesis tools are available that allow us to study catalysis at a molecular level. These new tools will allow us to rapidly develop new catalytic processes for the production of cost-efficient lignocellulosic biofuels.

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Section: Chemistry Of Biomoleculesmentioning

confidence: 99%

The critical role of heterogeneous catalysis in lignocellulosic biomass conversion

Lin

Huber

2009

Energy Environ. Sci.

413

250

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“…As mentioned in Sect. 2.1, many techniques (Li and Rabitz, 1989;Li and Rabitz, 1990;Li et al, 1994a, b;Huang et al, 2005) have been developed to describe the exact and/or approximate lumping since the original mathematically based lumping approaches were proposed Wei and Kuo, 1969). The simple linear lumping method developed in this paper is a method that belongs to this class of mathematically based lumping approach.…”

Section: Discussionmentioning

confidence: 99%

Mechanism reduction for the formation of secondary organic aerosol for integration into a 3-dimensional regional air quality model: <i>α</i>-pinene oxidation system

2009

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“…Some of these are molecules and subsequent distillation are * A system can be described as either perthe most important issues, the molecular fectly or imperfectly lumpable. Other matrix manipulations take off from this point, and the papers by Wei and Kuo (38) and Kuo and Wei (37) illustrate other valid mathematics that apply to this example. Even from the limited mathematics presented here, it is evident that much has been gained by lumping.…”

Section: Pbpk/pd Modelingmentioning

confidence: 96%

A proposed approach to study the toxicology of complex mixtures of petroleum products: the integrated use of QSAR, lumping analysis and PBPK/PD modeling.

Verhaar

Morroni

Reardon

et al. 1997

Environ Health Perspect

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Mixture toxicity is a topic that has become a matter of concern during the last two decades. One of the major problems with assessing the toxicity of mixtures and the associated human and environmental risk is the large number of possible mixtures, as well as the fact that the actual mixture effect for a given set of constituents might strongly depend on the actual composition of the mixture, i.e., the ratios of the constituent, as well as their nature. This paper presents a possible approach to describe and thereby better understand the pharmacokinetics and dynamics of complex mixtures by combining quantitative structure-activity relationships to predict needed parameters, lumping to reduce the complexity of the problem, and physiologically based pharmacokinetic/pharmacodynamic modeling to integrate all this information into a complete toxicological description of the mixture. It is our hope that by presenting this conceptual approach we might be able to stimulate some criticisms and discussions in the toxicology community regarding this complex and yet very important area of research.Environ Health Perspect 105(Suppl 1): 179-195 (1997) Key words: QSAR, lumping analysis, PBPK/PD modeling, predictive toxicology, jet fuel, mixture toxicity Introduction Traditionally, both human and environmental toxicologists have studied the toxic effects (both lethal and sublethal, acute and chronic) of single substances. For to dealing with the first problem, that of the existence of too many compounds to test for toxic effects, is the discipline known as predictive toxicology. This is a discipline that tries to predict the biological effects, including but not limited to acute toxicity, of chemicals from considerations of compound structure and knowledge about the target biological systems and subsystems. Two tools predictive toxicology has developed over the years are quantitative structure-activity relationships (QSAR) and physiologically based pharmacokinetic/ pharmacodynamic (PBPK/PD) modeling.QSAR attempts to predict the qualitative structure-activity (SAR) or quantitative QSAR effect of a compound by analogy with a number of similar compounds (9). SARs generally define a common substructure or overall shape similarity between compounds with similar modes of toxic action, using the presence or absence of this substructure in an unknown compound or the similarity of the unknown to the known active compounds to predict the likelihood of the unknown of exhibiting the same toxicity. QSARs attempt to identify quantitative structural parameters that correlate with the actual effect dose or concentration that elicits a common effect level (for example, LD50 or LC50). All three techniques mentioned above will be described in more detail in another section of this paper as will ways in which these techniques might be combined into a comprehensive predictive toxicological approach. These techniques will be illustrated wherever possible by examples using such complex mixtures as JP-5, automotive gasoline, and other petroleum p...

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Lumping Analysis in Monomolecular Reaction Systems. Analysis of the Exactly Lumpable System

Cited by 247 publications

References 2 publications

The critical role of heterogeneous catalysis in lignocellulosic biomass conversion

The critical role of heterogeneous catalysis in lignocellulosic biomass conversion

Mechanism reduction for the formation of secondary organic aerosol for integration into a 3-dimensional regional air quality model: <i>α</i>-pinene oxidation system

A proposed approach to study the toxicology of complex mixtures of petroleum products: the integrated use of QSAR, lumping analysis and PBPK/PD modeling.

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Lumping Analysis in Monomolecular Reaction Systems. Analysis of the Exactly Lumpable System

Cited by 247 publications

References 2 publications

The critical role of heterogeneous catalysis in lignocellulosic biomass conversion

The critical role of heterogeneous catalysis in lignocellulosic biomass conversion

Mechanism reduction for the formation of secondary organic aerosol for integration into a 3-dimensional regional air quality model: &lt;i&gt;α&lt;/i&gt;-pinene oxidation system

A proposed approach to study the toxicology of complex mixtures of petroleum products: the integrated use of QSAR, lumping analysis and PBPK/PD modeling.

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Mechanism reduction for the formation of secondary organic aerosol for integration into a 3-dimensional regional air quality model: <i>α</i>-pinene oxidation system