Effect of a Single Water Molecule on •CH2OH + 3O2 Reaction Under Atmospheric and Combustion Conditions

2021 ◽  
Author(s):  
Akbar Ali Mohamad ◽  
Manas Ranjan Dash
Keyword(s):  
Water Molecule ◽  
Combustion Reaction ◽  
Rate Coefficients ◽  
Intermediate Species ◽  
Reaction Systems ◽  
Important Intermediate ◽  
Single Water Molecule

The Hydroxymethyl (•CH2OH) radical is an important intermediate species in both atmosphere and combustion reaction systems. The rate coefficients for •CH2OH + 3O2 and (CH2OH + 3O2 (+H2O) reactions were...

scholarly journals Effect of ammonia and water molecule on OH + CH3OH reaction under tropospheric condition

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Mohamad Akbar Ali ◽  
M. Balaganesh ◽  
Faisal A. Al-Odail ◽  
K. C. Lin
Keyword(s):  
Water Molecule ◽  
Energy Surface ◽  
Rate Coefficient ◽  
Water Concentration ◽  
State Theory ◽  
Rate Coefficients ◽  
Hydrogen Atoms ◽  
Experimental And Theoretical Studies ◽  
Effective Reaction ◽  
Effective Reaction Rate

AbstractThe rate coefficients for OH + CH3OH and OH + CH3OH (+ X) (X = NH3, H2O) reactions were calculated using microcanonical, and canonical variational transition state theory (CVT) between 200 and 400 K based on potential energy surface constructed using CCSD(T)//M06-2X/6-311++G(3df,3pd). The results show that OH + CH3OH is dominated by the hydrogen atoms abstraction from CH3 position in both free and ammonia/water catalyzed ones. This result is in consistent with previous experimental and theoretical studies. The calculated rate coefficient for the OH + CH3OH (8.8 × 10−13 cm3 molecule−1 s−1), for OH + CH3OH (+ NH3) [1.9 × 10−21 cm3 molecule−1 s−1] and for OH + CH3OH (+ H2O) [8.1 × 10−16 cm3 molecule−1 s−1] at 300 K. The rate coefficient is at least 8 order magnitude [for OH + CH3OH(+ NH3) reaction] and 3 orders magnitude [OH + CH3OH (+ H2O)] are smaller than free OH + CH3OH reaction. Our calculations predict that the catalytic effect of single ammonia and water molecule on OH + CH3OH reaction has no effect under tropospheric conditions because the dominated ammonia and water-assisted reaction depends on ammonia and water concentration, respectively. As a result, the total effective reaction rate coefficients are smaller. The current study provides a comprehensive example of how basic and neutral catalysts effect the most important atmospheric prototype alcohol reactions.

The adsorption of a single water molecule on low-index C3S surfaces: A DFT approach

2019 ◽  
Vol 471 ◽  
pp. 658-663 ◽  
Author(s):  
Yue Zhang ◽  
Xinying Lu ◽  
Dongsheng Song ◽  
Songbai Liu
Keyword(s):  
Water Molecule ◽  
Single Water Molecule

A Study of Adsorption Behavior of Single Water Molecule on the Surface of Polyhedral Oligomeric Silsesquioxanes

2015 ◽  
Vol 26 (2) ◽  
pp. 541-550
Author(s):  
Li Wang ◽  
Rui-Xia Song ◽  
Min-Si Xin ◽  
Yan Meng ◽  
Wei Feng ◽  
...  
Keyword(s):  
Water Molecule ◽  
Adsorption Behavior ◽  
Polyhedral Oligomeric Silsesquioxanes ◽  
Single Water Molecule

The Structure and Properties of Water

2016 ◽  
Author(s):  
Bruce C. Bunker ◽  
William H. Casey
Keyword(s):  
Hydrogen Bonding ◽  
Water Molecule ◽  
Bond Length ◽  
Electrostatic Interactions ◽  
Structure And Properties ◽  
Oxygen Anion ◽  
Lone Pairs ◽  
Tetrahedral Angle ◽  
Oxide Phases ◽  
Single Water Molecule

Water is one of the most complex fluids on Earth. Even after intense study, there are many aspects regarding the structure, properties, and chemistry of water that are not well understood. In this chapter, we highlight the attributes of water that dictate many of the reactions that take place between water and oxides. We start with a single water molecule and progress to water clusters, then finally to extended liquid and solid phases. This chapter provides a baseline for evaluating what happens when water encounters simple ions, soluble oxide complexes called hydrolysis products, and extended oxide phases. The primary phenomenon highlighted in this chapter is hydrogen bonding. Hydrogen bonding dominates the structure and properties of water and influences many water–oxide interactions. A single water molecule has eight valence electrons around a central oxygen anion. These electrons are contained in four sp3-hybridized molecular orbitals arranged as lobes that extend from the oxygen in a tetrahedral geometry. Each orbital is occupied by two electrons. Two of the lobes are bonded to protons; the other two lobes are referred to as lone pairs of electrons. The H–O–H bond angle of 104.5° is close to the tetrahedral angle of 109.5°. The O–H bond length in a single water molecule is 0.96 Ǻ. It is important to recognize that this bond length is really a measure of the electron density associated with the oxygen lone pair bonded to the proton. This is because a proton is so incredibly small (with an ionic radius of only 1.3·10−5 Ǻ) that it makes no contribution to the net bond length. The entire water molecule has a hard sphere diameter of 2.9 Ǻ, which is fairly typical for an oxygen anion. This means the unoccupied lone pairs are distended relative to the protonated lone pairs, extending out to roughly 1.9 Ǻ. The unequal distribution of charges introduces a dipole within the water molecule that facilitates electrostatic interactions with other molecules.

Catalytic Action of a Single Water Molecule in a Proton-Migration Reaction

2010 ◽  
Vol 122 (29) ◽  
pp. 5018-5021 ◽  
Author(s):  
Yoshiyuki Matsuda ◽  
Ayako Yamada ◽  
Ken-ichi Hanaue ◽  
Naohiko Mikami ◽  
Asuka Fujii
Keyword(s):  
Water Molecule ◽  
Catalytic Action ◽  
Proton Migration ◽  
Single Water Molecule

Multiphoton Ionization of Mixed Benzene-Water-Metanol Clusters. Competitive Microscopic Solvation

1990 ◽  
Vol 45 (9-10) ◽  
pp. 1217-1218 ◽  
Author(s):  
K. O. Börnsen ◽  
H. L. Selzle ◽  
E. W. Schlag
Keyword(s):  
Complex Formation ◽  
Water Molecule ◽  
Ternary Mixture ◽  
Multiphoton Ionization ◽  
Supersonic Jet ◽  
Polar Molecules ◽  
Supersonic Jet Expansion ◽  
Single Water Molecule

Abstract Clusters of benzene with polar molecules are observed from a supersonic jet expansion of a ternary mixture of benzene, water and methanol seeded in Helium. It is found that complex formation with methanol is strongly enhanced when a single water molecule is preadsorbed.

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