Molecular Mechanisms and Atmospheric Implications of Criegee Intermediate–Alcohol Chemistry in the Gas Phase and Aqueous Surface Environments

2020 ◽  
Vol 124 (41) ◽  
pp. 8585-8593
Author(s):  
Bo Tang ◽  
Zhenyu Li
Keyword(s):  
Gas Phase ◽  
Molecular Mechanisms ◽  
Aqueous Surface

scholarly journals Elucidating the molecular mechanisms of Criegee-amine chemistry in the gas phase and aqueous surface environments

2019 ◽  
Vol 10 (3) ◽  
pp. 743-751 ◽  
Author(s):  
Manoj Kumar ◽  
Joseph S. Francisco
Keyword(s):  
Hydroxyl Radical ◽  
Gas Phase ◽  
Molecular Mechanisms ◽  
Particle Formation ◽  
Computational Results ◽  
New Particle Formation ◽  
Criegee Intermediates ◽  
Aqueous Surface ◽  
Radical Generation

Computational results suggest that the reactions ofantisubstituted Criegee intermediates with amine could lead to oligomers, which may play an important role in new particle formation and hydroxyl radical generation in the troposphere.

Gas-phase and Aqueous-surface Reaction Mechanism of Criegee Radicals with Serine and Nucleation of Products: a Theoretical Study

Chemosphere ◽  
2021 ◽  
pp. 130709
Author(s):  
Lei Li ◽  
Ruiying Zhang ◽  
Xiaohui Ma ◽  
Yuanyuan Wei ◽  
Xianwei Zhao ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Surface Reaction ◽  
Theoretical Study ◽  
Aqueous Surface ◽  
Surface Reaction Mechanism

Molecular mechanisms of damage by excess nitrogen oxides: Nitration of tyrosine by gas-phase cigarette smoke

FEBS Letters ◽  
1994 ◽  
Vol 353 (1) ◽  
pp. 53-56 ◽  
Author(s):  
Jason Eiserich ◽  
Veronique Vossen ◽  
Charles A. O'Neill ◽  
Barry Halliwell ◽  
Carroll E. Cross ◽  
...  
Keyword(s):  
Nitrogen Oxides ◽  
Gas Phase ◽  
Cigarette Smoke ◽  
Molecular Mechanisms ◽  
Excess Nitrogen

scholarly journals Molecular mechanisms for the gas-phase conversion of intermediates during cellulose gasification under nitrogen and oxygen/nitrogen

2016 ◽  
Vol 22 (4) ◽  
pp. 343-353 ◽  
Author(s):  
Asuka Fukutome ◽  
Haruo Kawamoto ◽  
Shiro Saka
Keyword(s):  
Gas Phase ◽  
Residence Time ◽  
Molecular Mechanisms ◽  
High Efficiency ◽  
Experimental Setup ◽  
Phase Conversion ◽  
Gas Phase Reactions ◽  
Secondary Reaction Zone ◽  
Hydrocarbon Gas ◽  
Molten Phase

Gas-phase conversions of volatile intermediates from cellulose (AvicelPH-101) were studied using a two-stage experimental setup and compared with those of levoglucosan (1,6-anhydro-b-D-glucopyranose). Under N2or 7% O2/N2flow, vapors produced from the pyrolysis zone (500?C) degraded in the secondary reaction zone at 400,500, 600 or 900?C (residence time:0.8-1.4 s). The 69.3% (C-based) of levoglucosan was obtained at 400?C under N2flow along with 1,6-anhydro-b-D-glucofuranose (8.3 %, C-based), indicating that these anhydrosugars are the major volatile intermediates from cellulose pyrolysis. Levoglucosan and other volatiles started to fragment at 600?C, and cellulose was completely gasified at 900?C. Most gas/tar formations are explained by gas-phase reactions of levoglucosan reported previously, except for some minor reactions originating from the molten-phase pyrolysis, which produced benzene, furans and 1,6-anhydro-b-D-glucofuranose. Synergetic effects of O2and volatiles accelerated fragmentation and cellulose gasification was completed at 600?C, which reduced benzene and hydrocarbon gas productions. The molecular mechanisms including the action of O2as a biradical are discussed. These lines of information provide insights into the development of tar-free clean gasification that maintains high efficiency.

scholarly journals Molecular Mechanisms of Succinimide Formation from Aspartic Acid Residues Catalyzed by Two Water Molecules in the Aqueous Phase

2021 ◽  
Vol 22 (2) ◽  
pp. 509
Author(s):  
Tomoki Nakayoshi ◽  
Koichi Kato ◽  
Shuichi Fukuyoshi ◽  
Ohgi Takahashi ◽  
Eiji Kurimoto ◽  
...  
Keyword(s):  
Gas Phase ◽  
Aspartic Acid ◽  
Aqueous Phase ◽  
Molecular Mechanisms ◽  
Model Compound ◽  
Reaction Pathway ◽  
Single Point ◽  
Water Molecules ◽  
Age Related ◽  
Optimized Geometries

Aspartic acid (Asp) residues are prone to nonenzymatic isomerization via a succinimide (Suc) intermediate. The formation of isomerized Asp residues is considered to be associated with various age-related diseases, such as cataracts and Alzheimer’s disease. In the present paper, we describe the reaction pathway of Suc residue formation from Asp residues catalyzed by two water molecules using the B3LYP/6-31+G(d,p) level of theory. Single-point energies were calculated using the MP2/6-311+G(d,p) level of theory. For these calculations, we used a model compound in which an Asp residue was capped with acetyl and methylamino groups on the N- and C-termini, respectively. In the aqueous phase, Suc residue formation from an Asp residue was roughly divided into three steps, namely, iminolization, cyclization, and dehydration, with the activation energy estimated to be 109 kJ mol−1. Some optimized geometries and reaction modes in the aqueous phase were observed that differed from those in the gas phase.

Kinetics and molecular mechanisms for the gas-phase degradation of levoglucosan as a cellulose gasification intermediate

2017 ◽  
Vol 124 ◽  
pp. 666-676 ◽  
Author(s):  
Asuka Fukutome ◽  
Haruo Kawamoto ◽  
Shiro Saka
Keyword(s):  
Gas Phase ◽  
Molecular Mechanisms

scholarly journals Ab initio and DFT Study of the Molecular Mechanisms of SO3 and SOCl2 Reactions with Water in the Gas Phase.

ChemInform ◽  
2004 ◽  
Vol 35 (25) ◽  
Author(s):  
Stanislav K. Ignatov ◽  
Petr G. Sennikov ◽  
Alexey G. Razuvaev ◽  
Otto Schrems
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Mechanisms ◽  
Dft Study ◽  
Ab Initio And Dft

scholarly journals Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces

2017 ◽  
Vol 375 (2092) ◽  
pp. 20170035 ◽  
Author(s):  
Riccardo Spezia ◽  
Emilio Martínez-Nuñez ◽  
Saulo Vazquez ◽  
William L. Hase
Keyword(s):  
Gas Phase ◽  
Condensed Phase ◽  
Potential Energy Surfaces ◽  
Molecular Mechanisms ◽  
Minimum Energy ◽  
Computational Studies ◽  
Statistical Dynamics ◽  
Reactive Trajectories ◽  
Energy Surfaces ◽  
Non Equilibrium

In this Introduction, we show the basic problems of non-statistical and non-equilibrium phenomena related to the papers collected in this themed issue. Over the past few years, significant advances in both computing power and development of theories have allowed the study of larger systems, increasing the time length of simulations and improving the quality of potential energy surfaces. In particular, the possibility of using quantum chemistry to calculate energies and forces ‘on the fly’ has paved the way to directly study chemical reactions. This has provided a valuable tool to explore molecular mechanisms at given temperatures and energies and to see whether these reactive trajectories follow statistical laws and/or minimum energy pathways. This themed issue collects different aspects of the problem and gives an overview of recent works and developments in different contexts, from the gas phase to the condensed phase to excited states. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’.

Ab-initio and DFT Study of the Molecular Mechanisms of SO3and SOCl2Reactions with Water in the Gas Phase

2004 ◽  
Vol 108 (16) ◽  
pp. 3642-3649 ◽  
Author(s):  
Stanislav K. Ignatov ◽  
Petr G. Sennikov ◽  
Alexey G. Razuvaev ◽  
Otto Schrems
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Mechanisms ◽  
Dft Study ◽  
Ab Initio And Dft
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