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Title: An improved scaling procedure for analysis and simplification of process models

Authors:
; ORCiD logo; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1396500
Grant/Contract Number:
FE0005749
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Chemical Engineering Research and Design
Additional Journal Information:
Journal Volume: 120; Journal Issue: C; Related Information: CHORUS Timestamp: 2017-10-04 09:12:57; Journal ID: ISSN 0263-8762
Publisher:
Elsevier
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Munusamy, Sudhakar, Mobed, Parham, Bhattacharyya, Debangsu, and Rengaswamy, Raghunathan. An improved scaling procedure for analysis and simplification of process models. United Kingdom: N. p., 2017. Web. doi:10.1016/j.cherd.2017.02.026.
Munusamy, Sudhakar, Mobed, Parham, Bhattacharyya, Debangsu, & Rengaswamy, Raghunathan. An improved scaling procedure for analysis and simplification of process models. United Kingdom. doi:10.1016/j.cherd.2017.02.026.
Munusamy, Sudhakar, Mobed, Parham, Bhattacharyya, Debangsu, and Rengaswamy, Raghunathan. Sat . "An improved scaling procedure for analysis and simplification of process models". United Kingdom. doi:10.1016/j.cherd.2017.02.026.
@article{osti_1396500,
title = {An improved scaling procedure for analysis and simplification of process models},
author = {Munusamy, Sudhakar and Mobed, Parham and Bhattacharyya, Debangsu and Rengaswamy, Raghunathan},
abstractNote = {},
doi = {10.1016/j.cherd.2017.02.026},
journal = {Chemical Engineering Research and Design},
number = C,
volume = 120,
place = {United Kingdom},
year = {Sat Apr 01 00:00:00 EDT 2017},
month = {Sat Apr 01 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1016/j.cherd.2017.02.026

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  • The recently developed energy corrected sudden (ECS) scaling theory for nonreactive molecular collisions is combined with the impact theory of spectral line shapes. Through the use of angular momentum algebra, we show that only a restricted fundamental set of collisional transitions enter into the linewidth and line shift determination. This development significantly reduces the complexity and difficulty in dynamical calculations of the line shape parameters. A further simplification in the linewidth and line shift equations is derived based upon the physical properties of the ECS theory; the result is a relationship between linewidths (or line shifts) and a small setmore » of dynamical quantities: rotationally inelastic rates, modified vibrationally inelastic rates, impact parameter correlation functions and vibration-to-vibration inelastic rates. The theory is sufficiently general to treat pure rotation, fundamental, overtone and hot bands, and vibrationally hot perturbers. A brief consideration of the physical implications of such a relationship is presented here; future articles will contain more detailed discussions with special emphasis on the direct extraction of the dynamical quantities from experimental linewidth and line shift data.« less
  • No abstract prepared.
  • An algorithm is developed to generate simplified (skeletal) kinetic mechanisms from a given detailed one. The algorithm is able to replicate the dynamics of a user-specified set of species (chosen from the original set) when a finite set of sampling points, D, in the chemistry configuration space is given. The simplification procedure involves discarding elementary reactions and species that are deemed unimportant to the fast and slow dynamics of a set of specific scalars. The criteria used in deciding which elementary reactions or species to discard are based on the computational singular perturbation (CSP) method. The procedure involves applying themore » CSP analysis to each point in D and an algorithm to assemble the simplified mechanism, the validity of which extends to all points in D and is tailored for the set of specified scalars. This algorithm provides a convenient way to construct comprehensive simplified mechanisms, applicable over a wide range of parameters and combustion processes. The effectiveness of this new algorithm is demonstrated by constructing simplified mechanisms for three methane/air reactive systems: autoignition in a constant-pressure reactor, a premixed flame, and a counterflow diffusion flame. (author)« less