Quantitative Studies of the Key Aspects in Selective Acetylene Hydrogenation on Pd(111) by Microkinetic Modeling with Coverage Effects and Molecular Dynamics

ACS Catalysis ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 4094-4106 ◽  
Author(s):  
Wenbo Xie ◽  
Jiayan Xu ◽  
Yunxuan Ding ◽  
P. Hu
Keyword(s):  
Molecular Dynamics ◽  
Microkinetic Modeling ◽  
Acetylene Hydrogenation ◽  
Quantitative Studies ◽  
Coverage Effects ◽  
Key Aspects

scholarly journals Molecular self-assembly of substituted terephthalic acids at the liquid/solid interface: investigating the effect of solvent

2017 ◽  
Vol 204 ◽  
pp. 191-213 ◽  
Author(s):  
A. Della Pia ◽  
D. Luo ◽  
R. Blackwell ◽  
G. Costantini ◽  
N. Martsinovich
Keyword(s):  
Molecular Dynamics ◽  
Molecular Mechanics ◽  
Self Assembly ◽  
Terephthalic Acid ◽  
Self Assembled Monolayers ◽  
Heptanoic Acid ◽  
Molecular Dynamics Calculations ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
Key Aspects

Self-assembly of three related molecules – terephthalic acid and its hydroxylated analogues – at liquid/solid interfaces (graphite/heptanoic acid and graphite/1-phenyloctane) has been studied using a combination of scanning tunnelling microscopy and molecular mechanics and molecular dynamics calculations. Brickwork-like patterns typical for terephthalic acid self-assembly have been observed for all three molecules. However, several differences became apparent: (i) formation or lack of adsorbed monolayers (self-assembled monolayers formed in all systems, with one notable exception of terephthalic acid at the graphite/1-phenyloctane interface where no adsorption was observed), (ii) the size of adsorbate islands (large islands at the interface with heptanoic acid and smaller ones at the interface with 1-phenyloctane), and (iii) polymorphism of the hydroxylated terephthalic acids’ monolayers, dependent on the molecular structure and/or solvent. To rationalise this behaviour, molecular mechanics and molecular dynamics calculations have been performed, to analyse the three key aspects of the energetics of self-assembly: intermolecular, substrate–adsorbate and solvent–solute interactions. These energetic characteristics of self-assembly were brought together in a Born–Haber cycle, to obtain the overall energy effects of formation of self-assembled monolayers at these liquid/solid interfaces.

scholarly journals Quantitative Studies of the Coverage Effects on Microkinetic Simulations for NO Oxidation on Pt(111)

2019 ◽  
Vol 123 (45) ◽  
pp. 27594-27602
Author(s):  
Yunxuan Ding ◽  
Yarong Xu ◽  
Yihui Song ◽  
Chenxi Guo ◽  
P. Hu
Keyword(s):  
No Oxidation ◽  
Quantitative Studies ◽  
Coverage Effects

Residual Gas Reaction in the Electron Microscope: II The Design of a Gas-Control Chamber for Quantitative Observations

1969 ◽  
Vol 27 ◽  
pp. 82-83
Author(s):  
Chester J. Calbick ◽  
Richard E. Hartman
Keyword(s):  
Electron Beam ◽  
Electron Microscope ◽  
Local Environment ◽  
Chamber Pressure ◽  
Objective Lens ◽  
Ion Pump ◽  
Quantitative Studies ◽  
Precise Knowledge ◽  
Differential Pumping ◽  
And Control

Quantitative studies of the phenomenon associated with reactions induced by the electron beam between specimens and gases present in the electron microscope require precise knowledge and control of the local environment experienced by the portion of the specimen in the electron beam. Because of outgassing phenomena, the environment at the irradiated portion of the specimen is very different from that in any place where gas pressures and compositions can be measured. We have found that differential pumping of the specimen chamber by a 4" Orb-Ion pump, following roughing by a zeolite sorption pump, can produce a specimen-chamber pressure 100- to 1000-fold less than that in the region below the objective lens.

Comparative strengths and weaknesses of peroxidase and colloidal gold in pre- and post-embedding immunolabeling techniques

1987 ◽  
Vol 45 ◽  
pp. 1002-1005
Author(s):  
D. R. Abrahamson ◽  
P. L. St.John ◽  
E. W. Perry
Keyword(s):  
Electron Microscopy ◽  
Horseradish Peroxidase ◽  
Light Microscopy ◽  
Colloidal Gold ◽  
Light Microscope ◽  
Ultrastructural Localization ◽  
The Other ◽  
Quantitative Studies ◽  
Dense Suspension ◽  
Antigen Localization

Antibodies coupled to tracers for electron microscopy have been instrumental in the ultrastructural localization of antigens within cells and tissues. Among the most popular tracers are horseradish peroxidase (HRP), an enzyme that yields an osmiophilic reaction product, and colloidal gold, an electron dense suspension of particles. Some advantages of IgG-HRP conjugates are that they are readily synthesized, relatively small, and the immunolabeling obtained in a given experiment can be evaluated in the light microscope. In contrast, colloidal gold conjugates are available in different size ranges and multiple labeling as well as quantitative studies can therefore be undertaken through particle counting. On the other hand, gold conjugates are generally larger than those of HRP but usually can not be visualized with light microscopy. Concern has been raised, however, that HRP reaction product, which is exquisitely sensitive when generated properly, may in some cases distribute to sites distant from the original binding of the conjugate and therefore result in spurious antigen localization.

Nonequilibrium Molecular Dynamics

2017 ◽  
Author(s):  
Billy D. Todd ◽  
Peter J. Daivis
Keyword(s):  
Molecular Dynamics ◽  
Nonequilibrium Molecular Dynamics
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