Computer Simulation of the Adsorption of Alkanethiols on Au(111) from the Gas Phase. 1. Methanethiol

Langmuir ◽  
1997 ◽  
Vol 13 (15) ◽  
pp. 3990-4002 ◽  
Author(s):  
H. Morgner
Keyword(s):  
Computer Simulation ◽  
Gas Phase ◽  
Phase 1

Chiral Ions in the Gas Phase. 1. Intramolecular Racemization and Isomerization of O-Protonated (S)-trans-4-Hexen-3-ol

1997 ◽  
Vol 119 (19) ◽  
pp. 4525-4534 ◽  
Author(s):  
Anna Troiani ◽  
Francesco Gasparrini ◽  
Felice Grandinetti ◽  
Maurizio Speranza
Keyword(s):  
Gas Phase ◽  
Phase 1

An Integrated Approach to Geological Disposal of UK Wastes Containing Carbon-14

2013 ◽  
Author(s):  
Sarah Vines ◽  
David Lever
Keyword(s):  
Radioactive Waste ◽  
Gas Phase ◽  
Alternative Treatment ◽  
Phase 1 ◽  
Project Team ◽  
Waste Stream ◽  
Second Phase ◽  
Geological Disposal ◽  
Carbon 14 ◽  
Design Options

Carbon-14 is a key radionuclide in the assessment of the safety of a geological disposal facility for radioactive waste because of the calculated assessment of the radiological consequences of gaseous carbon-14 bearing species [i]. It may be that such calculations are based on overly conservative assumptions and that better understanding could lead to considerably reduced assessment of the radiological consequences from these wastes. Alternatively, it may be possible to mitigate the impact of these wastes through alternative treatment, packaging or design options. The Radioactive Waste Management Directorate of the UK’s Nuclear Decommissioning Authority (NDA RWMD) has established an integrated project team in which the partners are working together to develop a holistic approach to carbon-14 management in the disposal system [ii]. For a waste stream containing carbon-14 to be an issue: • There must be a significant inventory of carbon-14 in the waste stream; AND • That waste stream has to generate carbon-14 bearing gas; AND • A bulk gas phase has to entrain the carbon-14 bearing gas: AND • These gases must migrate through the engineered barriers in significant quantities; AND • These gases must migrate through the overlying geological environment (either as a distinct gas phase or as dissolved gas); AND • These gases must interact with materials in the biosphere (i.e. plants) in a manner that leads to significant doses and risks to exposed groups or potentially exposed groups. The project team has developed and used this “AND” approach to structure and prioritise the technical work and break the problem down in a manageable way. We have also used it to develop our approach to considering alternative treatment, packaging and design options. For example, it may be possible to pre-treat some wastes to remove some of the inventory or to segregate other wastes so that they are removed from any bulk gas phase which might facilitate migration through the geosphere. Initially, the project team has undertaken a six month programme of work to examine the current understanding of these aspects and has captured this in the Phase 1 report [ii], in a modelling basis spreadsheet and in scoping assessments, which help us better understand the potential significance of carbon-14. Using the current modelling basis, but ignoring any potential benefits from the geosphere in retarding or preventing gas from reaching the surface, the calculated release of carbon-14 is dominated by: corrosion of irradiated reactive metals (in the operational and early post-closure time frame); corrosion of irradiated stainless steel and leaching of irradiated graphite (in the longer term). The Phase 1 work has shown that there is considerable scope for reducing the calculated radiological consequence for these wastes and a roadmap has been developed for a second Phase of work.

CO binding to hemoglobin and myoglobin in equilibrium with a gas phase of low PO2 value

1988 ◽  
Vol 65 (6) ◽  
pp. 2513-2517 ◽  
Author(s):  
A. Agostoni ◽  
M. Perrella ◽  
L. Sabbioneda ◽  
U. Zoni
Keyword(s):  
Computer Simulation ◽  
Gas Phase ◽  
Qualitative Agreement ◽  
Significant Proportion ◽  
In Vitro System

The aim of this paper was to measure the binding of CO to myoglobin and hemoglobin at various PO2 values. For this purpose we have studied an "in vitro" system made up of solutions of hemoglobin and myoglobin equilibrated in two connected tonometers with the same gas phase of various PO2 and PCO. The results indicate that a significant proportion of CO is released by hemoglobin and binds myoglobin at low PO2 values (approximately 2-3 Torr), in qualitative agreement with the predictions of a previous computer simulation of the "in vivo" system.

Computer Simulation of the Formation Process of Cu-Au Nanoparticles by Condensation

2020 ◽  
Vol 310 ◽  
pp. 96-100
Author(s):  
Yuri Ya Gafner ◽  
Svetlana L. Gafner ◽  
Andrey V. Nomoev
Keyword(s):  
Computer Simulation ◽  
Gas Phase ◽  
Au Nanoparticles ◽  
Simulation Method ◽  
Chemical Compositions ◽  
Icosahedral Structure ◽  
External View ◽  
Number Of Clusters ◽  
Large Size ◽  
Binary Nanoparticles

The computer simulation method was used to examine condensation of 90124 Cu and Au atoms from the gas phase. To analyze the synthesis processes, there were selected chemical compositions Cu3Au, Cu-Au, Cu90Au10 and Cu60Au40 being cooled with liquid nitrogen during the condensation. The undertaken simulation showed that the increase in the percentage of gold atoms in the initial couple decreases the number of clusters of a relatively large size. Moreover, the analysis of the external view and the structure of Cu-Au nanoparticles of various chemical composition allowed us to conclude that a large number of binary nanoparticles were of an icosahedral structure.

Electrocyclic reactions of gas-phase 1-methyl- and 3-methylcyclobutene radical cations

1984 ◽  
Vol 106 (20) ◽  
pp. 5780-5786 ◽  
Author(s):  
Chhabil Dass ◽  
Thomas M. Sack ◽  
Michael L. Gross
Keyword(s):  
Gas Phase ◽  
Phase 1 ◽  
Radical Cations ◽  
Electrocyclic Reactions

Computer Simulation of the Kinetics of Complicated Gas Phase Reactions

1980 ◽  
Vol 19 (5) ◽  
pp. 333-343 ◽  
Author(s):  
Klaus H. Ebert ◽  
Hanns J. Ederer ◽  
Gunther Isbarn
Keyword(s):  
Computer Simulation ◽  
Gas Phase ◽  
Gas Phase Reactions ◽  
Kinetics Of

Substituent effects in the gas phase: 1-substituted allyl anions

1991 ◽  
Vol 113 (15) ◽  
pp. 5566-5573 ◽  
Author(s):  
Gregg D. Dahlke ◽  
Steven R. Kass
Keyword(s):  
Gas Phase ◽  
Phase 1 ◽  
Substituent Effects ◽  
Allyl Anions

Ionization by fast atom bombardment—A chemical lonization (matrix) process in the gas phase?1

1986 ◽  
Vol 21 (10) ◽  
pp. 707-715 ◽  
Author(s):  
E. Schröder ◽  
H. Münster ◽  
H. Budzikiewicz
Keyword(s):  
Gas Phase ◽  
Fast Atom Bombardment ◽  
Phase 1

Computer Simulation of Gas-Phase Neutralization of Electrospray-Generated Protein Macroions

2012 ◽  
Vol 116 (20) ◽  
pp. 5872-5881 ◽  
Author(s):  
Igor L. Kanev ◽  
Nikolay K. Balabaev ◽  
Anna V. Glyakina ◽  
Victor N. Morozov
Keyword(s):  
Computer Simulation ◽  
Gas Phase
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