PubMed Health⌕ Search
Home/Archive/PubMed

PubMed · 11118681

REACTPOOL: a code implementing a new multi-compound pool model that accounts for chemical reactions and changing composition for spills of water reactive chemicals.

T Kapias·R F Griffiths·C Stefanidis
View original source ↗Export metadata ↓

Abstract

All chemicals that react violently with water or in contact with water liberate toxic gas are included in the list of substances covered by the majority of the international legislation on major hazards. This category includes a large number of chemicals that are used widely in the process industries. A survey of accidents that occurred in the last 10 years in the USA shows numerous major incidents that involved spillages of these substances. Even so, there are almost no experimental data on the behaviour of these chemicals on release. Furthermore, there are very few published studies on modelling the behaviour of such spillages, except in the case of hydrogen fluoride. In previous work we reported a new theoretical model [J. Haz. Mat. 62 (1998) 101-129, J. Haz. Mat. 62 (1998) 131-142, J. Haz. Mat. A67 (1999) 9-40], that describes accidental spills of SO(3) and oleum, which are substances with very complex behaviour that belong to this category. It describes both the pool [J. Haz. Mat. 62 (1998) 101-129, J. Haz. Mat. 62 (1998) 131-142] and the cloud behaviour [J. Haz. Mat. A67 (1999) 9-40]. In the work reported here the pool model was modified in a generic form in order to include other water reactive chemicals. REACTPOOL is a new code that can be used for both instantaneous and continuous liquid releases under a wide range of input parameters (steady or varying). It can be used for all liquids irrespective of their volatility and reactivity, and it describes pools consisting of more than one liquid that can have changing composition and properties. The purpose of this paper is to present the general procedure followed in REACTPOOL and to show how the new model has been modified and implemented for substances other than SO(3) and oleum. The modelling procedure has been implemented in a computer code written in Visual Basic, and results of the model have been generated using this code. It should be noted that this model requires validation data, but that the availability of such data awaits the performance of suitable experimental investigations.

Explore related subjects

AerosolsAlgorithmsHazardous SubstancesIndustryModels, TheoreticalPlant OilsSafety ManagementSoftwareSulfur OxidesVolatilizationWaterJournal ArticleResearch Support, Non-U.S. Gov't

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

T Kapias, R F Griffiths, C Stefanidis. 2001-01-29. REACTPOOL: a code implementing a new multi-compound pool model that accounts for chemical reactions and changing composition for spills of water reactive chemicals.. https://doi.org/10.1016/s0304-3894(00)00294-6

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related citations

PubMed2026

Marine air promotes structural compaction and coating growth of soot aerosols after long-range transport from East Asia.

Soot aerosol, a key global warming contributor, undergoes morphological and chemical transformations during atmospheric transport, particularly in humidified marine environments. This study investigates morphology, mixing state, and aging mechanisms of soot particles collected in the Bohai Sea and Yellow Sea. Transmission electron microscopy analyses reveal that coated soot particles dominate the marine atmosphere, accounting for over 98 % of soot-containing particles, with a mean mixing state index (χ) of 0.83. The fractal dimension (Df) of soot particles is 1.84 ± 0.05 in the Northern Yellow Sea, 1.90 ± 0.08 in the Bohai Sea, and 1.96 ± 0.07 in the Southern Yellow Sea, indicating structural compaction during long-range transport. Correspondingly, the average Dp/Dcore ratios (particle to core size ratio) are 5.3 in the Bohai Sea, 4.2 in the Northern Yellow Sea, and 3.9 in the Southern Yellow Sea. Notably, those ratios are higher in marine environments compared to those observed during continental regional transport from northern to southern China (3.54), suggesting enhanced coating growth in humid marine air. The results highlight the important role of marine atmospheres in accelerating soot aging, which in turn leads to significantly stronger light absorption compared to soot in continental air. Our results highlight the necessity of incorporating compact morphologies, uniform mixing states, and thick coatings into optical models for accurate radiative forcing simulations.

Aerosols↗
PubMed2026

Enhancement of secondary organic aerosol formation from isoprene photooxidation by ammonia.

Ammonia (NH3) can participate in atmospheric secondary organic aerosol (SOA) formation by reacting with organic acids and carbonyl compounds in particle phase, but its influence on the gas phase chemistry remains unclear. This study performed a series of smog chamber experiments to investigate the influence of NH3 on the formation of SOA from isoprene photooxidation by OH radicals. Both gas and particle phase products were measured with a series of state-of- art instruments including a nitrate ion chemical ionization mass spectrometer (nitrate-CIMS) and high-resolution time-of-flight aerosol mass spectrometer (HR-TOF-AMS). Our results showed that in the presence of NH3 SOA in the chamber significantly increased, along with an enhanced oxidation of isoprene. CIMS analysis further showed that NH3 in the chamber homogeneously reacts not only with gas-phase organic acids but also with gaseous low volatility oxygenated organic molecules (OOMs) to generate extremely low volatility and ultralow volatility NH3-OOMs clusters. Quantum chemical calculation showed that NH3 can spontaneously interact with OOMs to form NH3-OOMs clusters by forming hydrogen bonds with RCOOH, R-OOH, and R-OH. These clusters can promote new particles formation and particle growth through nucleation and condensation, directly enhancing the isoprene SOA production with a contribution of 78% to the enhanced SOA. Moreover, the formation of NH3-OOMs clusters also results in more isoprene consumed by OH radicals, indirectly increasing the SOA production with a contribution of 22 % to the enhanced SOA. Our work for the first time clarified a synergetic effect of NH3 on isoprene SOA formation, which should be accounted for by models.

Aerosols↗
PubMed2025

Effects of aerosol aging on composition and light-absorbance of nitrogen-containing organic compounds: Evidences from ultra-high-resolution mass spectrometry analysis.

Nitrogen-containing organic compounds (NOCs) are key components of particulate matter (PM), but their compositional evolution and light-absorbing properties during atmospheric aging remain poorly understood. In this study, ultra-high-performance liquid chromatography coupled with Orbitrap mass spectrometry was used to semi-quantitatively analyze 59 PM1 samples collected in Shanghai. NOCs accounted for 31 % and 64 % of the detected species in negative (ESI-) and positive (ESI+) ionization modes, respectively. Atmospheric aging significantly reduced the molecular diversity of polar organics, with both the number and mass concentration percentages of CHON- compounds showing significant negative correlations with aging degree. Van Krevelen analysis demonstrated a decrease in the number of carboxylic-rich alicyclic molecules and their CHON- contributions during the aging process (from 37.7 % in fresh samples to 21.2 % in aged samples). CHN+ compounds, a major NOCs group in ESI+ mode, also decreased with aging. Correlation analyses involving the Bep/(Bep+Bap) ratio, relative humidity, and mass absorption efficiency at 365 nm revealed a decline in light absorption capacity with aging, suggesting aqueous-phase oxidation as a dominant aging mechanism. CHON- and CHN+ compounds were identified as the principal light-absorbing constituents in PM1. This work provides new insights into the aging-induced transformations of NOCs in urban PM1, and their changing role in light absorption, highlighting the need for further investigation of the aging mechanisms of NOCs.

Aerosols↗