Adsorption of Small Molecules with the Hydroxyl Group on Sodium Halide Cluster Ions†

2010 ◽  
Vol 114 (3) ◽  
pp. 1432-1436 ◽  
Author(s):  
Mamoru Tsuruta ◽  
Ari Furuya ◽  
Koichi Ohno ◽  
Masami Lintuluoto ◽  
Fuminori Misaizu
Keyword(s):  
Small Molecules ◽  
Cluster Ions ◽  
Hydroxyl Group ◽  
Halide Cluster

scholarly journals How Small Molecules Affect the Thermo-Oxidative Aging Mechanism of Polypropylene: A Reactive Molecular Dynamics Study

Polymers ◽  
2021 ◽  
Vol 13 (8) ◽  
pp. 1243
Author(s):  
Fan Zhang ◽  
Yufei Cao ◽  
Xuan Liu ◽  
Huan Xu ◽  
Diannan Lu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Acetic Acid ◽  
Small Molecules ◽  
Aging Process ◽  
Experimental Studies ◽  
Hydroxyl Group ◽  
Oxidative Aging ◽  
Reactive Molecular Dynamics ◽  
Aging Mechanism ◽  
Effects Of Temperature

Understanding the aging mechanism of polypropylene (PP) is fundamental for the fabrication and application of PP-based materials. In this paper, we present our study in which we first used reactive molecular dynamics (RMD) simulations to explore the thermo-oxidative aging of PP in the presence of acetic acid or acetone. We studied the effects of temperature and oxygen on the aging process and discussed the formation pathways of typical small molecule products (H2, CO, CO2, CH4, C2H4, and C2H6). The effect of two infection agents, acetic acid and acetone, on the aging reaction was analyzed emphatically. The simulation results showed that acetone has a weak impact on accelerating the aging process, while acetic acid has a significant effect, consistent with previous experimental studies. By tracking the simulation trajectories, both acetic acid and acetone produced small active free radicals to further react with other fragment products, thus accelerating the aging process. The first reaction step of acetic acid is often the shedding of the H atom on the hydroxyl group, while the reaction of acetone is often the shedding of the H atom or the methyl. The latter requires higher energy at lower temperatures. This is why the acceleration effect of acetone for the thermo-oxidative aging of PP was not so significant compared to acetic acid in the experimental temperature (383.15 K).

Investigation of the relative stability of positive alkali halide cluster ions generated by fast atom bombardment

1984 ◽  
Vol 19 (7) ◽  
pp. 315-320 ◽  
Author(s):  
T. G. Morgan ◽  
M. Rabrenović ◽  
F. M. Harris ◽  
J. H. Beynon
Keyword(s):  
Relative Stability ◽  
Alkali Halide ◽  
Fast Atom Bombardment ◽  
Cluster Ions ◽  
Halide Cluster

scholarly journals Pathways to Detection of Strongly-Bound Inorganic Species: The Vibrational and Rotational Spectral Data of AlH2OH, HMgOH, AlH2NH2, and HMgNH2

2021 ◽  
Vol 8 ◽  
Author(s):  
Alexandria G. Watrous ◽  
Megan C. Davis ◽  
Ryan C. Fortenberry
Keyword(s):  
Small Molecules ◽  
Gas Phase ◽  
Spectral Data ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Hydroxyl Group ◽  
Phase Synthesis ◽  
Inorganic Species ◽  
Polycyclic Aromatic ◽  
High Level

Small, inorganic hydrides are likely hiding in plain sight, waiting to be detected toward various astronomical objects. AlH2OH can form in the gas phase via a downhill pathway, and the present, high-level quantum chemical study shows that this molecule exhibits bright infrared features for anharmonic fundamentals in regions above and below that associated with polycyclic aromatic hydrocarbons. AlH2OH along with HMgOH, HMgNH2, and AlH2NH2 are also polar with AlH2OH having a 1.22 D dipole moment. AlH2OH and likely HMgOH have nearly unhindered motion of the hydroxyl group but are still strongly bonded. This could assist in gas phase synthesis, where aluminum oxide and magnesium oxide minerals likely begin their formation stages with AlH2OH and HMgOH. This work provides the spectral data necessary to classify these molecules such that observations as to the buildup of nanoclusters from small molecules can possibly be confirmed.

scholarly journals Dynamic Pt-OH-•H2O-Ag Species Mediate Synergetic Electron and Proton Transfer for Catalytic Hydride Reduction of 4-Nitrophenol at Confined Nanoscale Interface

2021 ◽  
Author(s):  
kun zhang ◽  
Meng Ding ◽  
bingqian shan ◽  
bo peng ◽  
jiafeng zhou
Keyword(s):  
Proton Transfer ◽  
Small Molecules ◽  
Catalytic Reduction ◽  
Hydroxyl Group ◽  
Carbon Nanodots ◽  
Main Role ◽  
Hydride Reduction ◽  
Water Solvent ◽  
Interfacial State

The nature of interfacial state and/or bonding at heterogeneous nanoscale surface of bimetals remains elusive. For very classical probe reaction of catalytic hydride catalytic reduction of –NO2 to NH2 (herein reduction of 4-NP to 4-AP as an example), three abnormal experimental phenomena cannot be elucidated as such: 1) the hydrogen source of final product of 4-AP is originated from water solvent, rather than NaBH4 reducer; 2) reverse electron transfer between bimetals was observed, which is resisted to the normal thermaldynamic law; 3) even in the absence of any metals, for example just using carbon nanodots as supports, the reaction occurs. These observations indicates that the reduction of –NO2 groups did not follow the classical metal-centered electron and hydride transfer mechanism, i.e., Langmuir-Hinshelwood (L-H) mechanism. We herein provide strong evidence that, the catalytic hydride reduction of 4-NP to 4-AP is though a completely new surface hydrous hydroxyl specie mediated concerted electron and proton transfer process, wherein owing to the space overlapping of p orbitals in hydrous hydroxyl intermediate, an ensemble of interface states are dynamically formed, which could be alternative channels for concerted electron and proton transfer. The main role of second metal of Pt is to regulate the density of surface hydrous hydroxyl intermediate and its interactive strength with metals. This new mechanism not only answers all the abnormal experimental observations above mentioned, but also provide some new insights to water and/or hydroxyl group promoted reaction involved the activation of small molecules (CO2, CO, N2, H2O etc.) in areas of electrochemistry, energy storage and metalloenzyme catalysis.

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