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Title: Kinetics programs for simulation of tropospheric photochemistry on the global scale

Abstract

The study of tropospheric kinetics underlies global change because key greenhouse gases are photochemically active. Modeling of tropospheric chemistry on a global scale is essential because some indirect greenhouse gases are short-lived and interact in a non-linear fashion. It is also extremely challenging, however; the global change grid is extensive in both the physical and temporal domains, and critical lower atmospheric species include the organics and their oxidized derivatives, which are numerous. Several types of optimization may be incorporated into kinetics modules to enhance their ability to simulate the complete lower atmospheric gas phase chemical system. (1) The photochemical integrator can be accelerated by avoiding matrix and iterative solutions and by establishing families. Accuracy and mass conservation are sacrificed in the absence of iteration, but atom balancing is restorable post hoc. (2) Chemistry can be arranged upon the massive grid to exploit parallel processing, and solutions to its continuity equations can be automated to permit experimentation with species and reaction lists or family definitions. Costs in programming effort will be incurred in these cases. (3) Complex hydrocarbon decay sequences can be streamlined either through structural lumping methods descended from smog investigations, which require considerable calibration, or by defining surrogates formore » classes of compounds, with a loss in constituent detail. From among the available options, the most advantageous permutations will vary with the specific nature of any eventual global scale study, and there is likely to be demand for many approaches. Tracer transport codes serve as a foundation upon which tropospheric chemistry packages will be tested. Encroachment of the NO{sub x} sphere of influence upon tropical rain forests and the upper free troposphere are two examples of specific problems to which full three-dimensional chemical simulations might be applied.« less

Authors:
;  [1]; ;  [2]
  1. Los Alamos National Lab., NM (US)
  2. California Univ., Los Angeles, CA (US). Dept. of Atmospheric Sciences
Publication Date:
Research Org.:
Los Alamos National Lab., NM (United States)
Sponsoring Org.:
USDOE, Washington, DC (United States)
OSTI Identifier:
10175677
Report Number(s):
LA-12539-MS
ON: DE93019035; TRN: 93:018239
DOE Contract Number:  
W-7405-ENG-36
Resource Type:
Technical Report
Resource Relation:
Other Information: PBD: Aug 1993
Country of Publication:
United States
Language:
English
Subject:
63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTANT EFFECTS ON LIVING ORGS. AND BIOL. MAT.; 29 ENERGY PLANNING, POLICY AND ECONOMY; TROPOSPHERE; ATMOSPHERIC CHEMISTRY; GREENHOUSE GASES; PHOTOCHEMICAL REACTIONS; SIMULATION; GLOBAL ASPECTS; MATHEMATICAL MODELS; 560300; 290301; CHEMICALS METABOLISM AND TOXICOLOGY; REGIONAL AND GLOBAL ENVIRONMENTAL ASPECTS

Citation Formats

Elliott, S, Kao, C Y.J., Turco, R P, and Zhao, X P. Kinetics programs for simulation of tropospheric photochemistry on the global scale. United States: N. p., 1993. Web. doi:10.2172/10175677.
Elliott, S, Kao, C Y.J., Turco, R P, & Zhao, X P. Kinetics programs for simulation of tropospheric photochemistry on the global scale. United States. doi:10.2172/10175677.
Elliott, S, Kao, C Y.J., Turco, R P, and Zhao, X P. Sun . "Kinetics programs for simulation of tropospheric photochemistry on the global scale". United States. doi:10.2172/10175677. https://www.osti.gov/servlets/purl/10175677.
@article{osti_10175677,
title = {Kinetics programs for simulation of tropospheric photochemistry on the global scale},
author = {Elliott, S and Kao, C Y.J. and Turco, R P and Zhao, X P},
abstractNote = {The study of tropospheric kinetics underlies global change because key greenhouse gases are photochemically active. Modeling of tropospheric chemistry on a global scale is essential because some indirect greenhouse gases are short-lived and interact in a non-linear fashion. It is also extremely challenging, however; the global change grid is extensive in both the physical and temporal domains, and critical lower atmospheric species include the organics and their oxidized derivatives, which are numerous. Several types of optimization may be incorporated into kinetics modules to enhance their ability to simulate the complete lower atmospheric gas phase chemical system. (1) The photochemical integrator can be accelerated by avoiding matrix and iterative solutions and by establishing families. Accuracy and mass conservation are sacrificed in the absence of iteration, but atom balancing is restorable post hoc. (2) Chemistry can be arranged upon the massive grid to exploit parallel processing, and solutions to its continuity equations can be automated to permit experimentation with species and reaction lists or family definitions. Costs in programming effort will be incurred in these cases. (3) Complex hydrocarbon decay sequences can be streamlined either through structural lumping methods descended from smog investigations, which require considerable calibration, or by defining surrogates for classes of compounds, with a loss in constituent detail. From among the available options, the most advantageous permutations will vary with the specific nature of any eventual global scale study, and there is likely to be demand for many approaches. Tracer transport codes serve as a foundation upon which tropospheric chemistry packages will be tested. Encroachment of the NO{sub x} sphere of influence upon tropical rain forests and the upper free troposphere are two examples of specific problems to which full three-dimensional chemical simulations might be applied.},
doi = {10.2172/10175677},
journal = {},
number = ,
volume = ,
place = {United States},
year = {1993},
month = {8}
}