Next Article in Journal
Apoptosis Induction Pathway in Human Colorectal Cancer Cell Line SW480 Exposed to Cereal Phenolic Extracts
Previous Article in Journal
Treatment of Contaminated Groundwater via Arsenate Removal Using Chitosan-Coated Bentonite
Previous Article in Special Issue
Formation Mechanism of Benzo(a)pyrene: One of the Most Carcinogenic Polycyclic Aromatic Hydrocarbons (PAH)
Article Menu
Issue 13 (July-1) cover image

Export Article

Open AccessArticle

Simplification of Carbon Bond Mechanism IV (CBM-IV) under Different Initial Conditions by Using Concentration Sensitivity Analysis

Key Laboratory for Aerosol-Cloud-Precipitation of China Meteorological Administration, Nanjing University of Information Science and Technology, Nanjing 210044, China
*
Author to whom correspondence should be addressed.
Academic Editor: Maxim L. Kuznetsov
Molecules 2019, 24(13), 2463; https://doi.org/10.3390/molecules24132463
Received: 26 May 2019 / Revised: 1 July 2019 / Accepted: 2 July 2019 / Published: 4 July 2019
(This article belongs to the Special Issue Theoretical Investigations of Reaction Mechanisms)
  |  
PDF [1123 KB, uploaded 11 July 2019]
  |  

Abstract

Carbon Bond Mechanism IV (CBM-IV) is a widely used reaction mechanism in which VOCs are grouped according to the molecular structure. In the present study, we applied a sensitivity analysis on the CBM-IV mechanism to clarify the importance of each reaction under two different initial conditions (urban and low-NOx scenarios). The reactions that exert minor influence on the reaction system are then screened out from the mechanism, so that a reduced version of the CBM-IV mechanism under specific initial conditions can be obtained. We found that in a typical urban condition, 11 reactions can be removed from the original CBM-IV mechanism, and the deviation is less than 5% between the results using the original CBM-IV mechanism and the reduced mechanism. Moreover, in a low-NOx initial condition, two more reactions, both of which are nitrogen-associated reactions, can be screened out from the reaction mechanism, while the accuracy of the simulation is still maintained. It is estimated that the reduction of the CBM-IV mechanism can save 11–14% of the computing time in the calculation of the chemistry in a box model simulation. View Full-Text
Keywords: CBM-IV; mechanism simplification; concentration sensitivity analysis CBM-IV; mechanism simplification; concentration sensitivity analysis
Figures

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

Supplementary material

SciFeed

Share & Cite This Article

MDPI and ACS Style

Cao, L.; Li, S.; Yi, Z.; Gao, M. Simplification of Carbon Bond Mechanism IV (CBM-IV) under Different Initial Conditions by Using Concentration Sensitivity Analysis. Molecules 2019, 24, 2463.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top