First-Principles Approaches to the Structure and Reactivity of Atmospherically Relevant Aqueous Interfaces

ChemInform ◽  
2006 ◽  
Vol 37 (25) ◽  
Author(s):  
Christopher J. Mundy ◽  
I-Feng W. Kuo
Keyword(s):  
First Principles ◽  
Aqueous Interfaces ◽  
Atmospherically Relevant

scholarly journals The SOA/VOC/NO<sub>x</sub> system: an explicit model of secondary organic aerosol formation

2007 ◽  
Vol 7 (21) ◽  
pp. 5599-5610 ◽  
Author(s):  
M. Camredon ◽  
B. Aumont ◽  
J. Lee-Taylor ◽  
S. Madronich
Keyword(s):  
Gas Phase ◽  
First Principles ◽  
Secondary Organic Aerosol ◽  
Organic Aerosol ◽  
Current Understanding ◽  
Aerosol Formation ◽  
Explicit Model ◽  
Phase Oxidation ◽  
Gas Phase Oxidation ◽  
Atmospherically Relevant

Abstract. Our current understanding of secondary organic aerosol (SOA) formation is limited by our knowledge of gaseous secondary organics involved in gas/particle partitioning. The objective of this study is to explore (i) the potential for products of multiple oxidation steps contributing to SOA, and (ii) the evolution of the SOA/VOC/NOx system. We developed an explicit model based on the coupling of detailed gas-phase oxidation schemes with a thermodynamic condensation module. Such a model allows prediction of SOA mass and speciation on the basis of first principles. The SOA/VOC/NOx system is studied for the oxidation of 1-octene under atmospherically relevant concentrations. In this study, gaseous oxidation of octene is simulated to lead to SOA formation. Contributors to SOA formation are shown to be formed via multiple oxidation steps of the parent hydrocarbon. The behaviour of the SOA/VOC/NOx system simulated using the explicit model agrees with general tendencies observed during laboratory chamber experiments. This explicit modelling of SOA formation appears as a useful exploratory tool to (i) support interpretations of SOA formation observed in laboratory chamber experiments, (ii) give some insights on SOA formation under atmospherically relevant conditions and (iii) investigate implications for the regional/global lifetimes of the SOA.

scholarly journals The SOA/VOC/NOx system: an explicit model of secondary organic aerosol formation

2007 ◽  
Vol 7 (4) ◽  
pp. 11223-11256 ◽  
Author(s):  
M. Camredon ◽  
B. Aumont ◽  
J. Lee-Taylor ◽  
S. Madronich
Keyword(s):  
Gas Phase ◽  
First Principles ◽  
Secondary Organic Aerosol ◽  
Organic Aerosol ◽  
Current Understanding ◽  
Aerosol Formation ◽  
Explicit Model ◽  
Phase Oxidation ◽  
Gas Phase Oxidation ◽  
Atmospherically Relevant

Abstract. Our current understanding of secondary organic aerosol (SOA) formation is limited by our knowledge of gaseous secondary organics involved in gas/particle partitioning. The objective of this study is to explore (i) the potential for products of multiple oxidation steps contributing to SOA, and (ii) the evolution of the SOA/VOC/NOx system. We developed an explicit model based on the coupling of detailed gas-phase oxidation schemes with a thermodynamic condensation module. Such a model allows prediction of SOA mass and speciation on the basis of first principles. The SOA/VOC/NOx system is studied for the oxidation of 1-octene under atmospherically relevant concentrations. In this study, gaseous oxidation of octene is simulated to lead to SOA formation. Contributors to SOA formation are shown to be formed via multiple oxidation steps of the parent hydrocarbon. The behaviour of the SOA/VOC/NOx system simulated using the explicit model agrees with general tendencies observed during laboratory chamber experiments. This explicit modelling of SOA formation appears as a useful exploratory tool to (i) support interpretations of SOA formation observed in laboratory chamber experiments, (ii) give some insights on SOA formation under atmospherically relevant conditions and (iii) investigate implications for the regional/global lifetimes of the SOA.

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials

A first-principles Hartree-Fock description of MnO at high pressures

1998 ◽  
Vol 77 (4) ◽  
pp. 1063-1075
Author(s):  
W. C. Mackrodt, E.-A. Williamson, D. W
Keyword(s):  
First Principles ◽  
High Pressures ◽  
Hartree Fock

Review of From First Principles: An Experiment on Ageing.

1997 ◽  
Vol 42 (2) ◽  
pp. 173-174
Author(s):  
Terri Gullickson
Keyword(s):  
First Principles
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