On the usefulness of generalised quantum chemical valence parameters in monitoring the course of a chemical reaction: A case study of the photochemical decomposition of HNO in excited states

1989 ◽  
Vol 101 (5) ◽  
pp. 421-428
Author(s):  
D. K. Maity ◽  
K. K. Das ◽  
S. P. Bhattacharyya
Keyword(s):  
Excited States ◽  
Chemical Reaction ◽  
Quantum Chemical ◽  
Photochemical Decomposition

Introducing topology to assess the synchronicity of organic reactions. Dual reactivity of oximes with alkenes as a case study

2017 ◽  
Vol 4 (8) ◽  
pp. 1541-1554 ◽  
Author(s):  
Pedro Merino ◽  
Maria A. Chiacchio ◽  
Laura Legnani ◽  
Ignacio Delso ◽  
Tomas Tejero
Keyword(s):  
Quantum Chemical ◽  
Organic Reactions ◽  
Dual Reactivity ◽  
Chemical Topology ◽  
Quantum Chemical Topology

Quantum chemical topology analyses provide a new way of understanding the synchronicity of organic reactions.

Quantum Chemical Reaction Path and Transition State for a Model Cope (and Reverse Cope) Elimination

1997 ◽  
Vol 101 (19) ◽  
pp. 3554-3560 ◽  
Author(s):  
Istvan Komaromi ◽  
Jean M. J. Tronchet
Keyword(s):  
Transition State ◽  
Chemical Reaction ◽  
Quantum Chemical ◽  
Reaction Path

scholarly journals Chemical Incident Analysis Involving Storage of Fertilizer Product

2021 ◽  
Vol 38 (1) ◽  
Author(s):  
Rogerio De Medeiros Tocantins ◽  
Bettina Tomio Heckert ◽  
Rafael Salum de Oliveira ◽  
Hélio João Coelho ◽  
Gisele Chibinski Parabocz ◽  
...  
Keyword(s):  
Chemical Reaction ◽  
Water Bodies ◽  
Reaction Products ◽  
Future Studies ◽  
Adjacent Water ◽  
Forensic Engineering ◽  
Fertilizer Material ◽  
The City ◽  
Incident Analysis

A forensic engineering analyses of a chemical incident is presented that was classified as a self-sustaining decomposition (SSD) event, which occurred in a load of 10,000 tons of NK 21-00-21 fertilizer bulk stored inside a warehouse in the city of São Francisco do Sul in Brazil. The chemical reaction developed within the fertilizer mass and took several days to be controlled, resulting in the evacuation of thousands of residents. The water used to fight against the reaction, after having contact with the load of fertilizer material, promoted changes in adjacent water bodies, causing the death of animals (fish, crustaceans, and amphibians). The smoke from the chemical reaction products damaged the incident’s surrounding vegetation. Large SSD events are rare, with an average worldwide frequency of one every three years. Therefore, in addition to presenting a case study of this type of phenomenon, the main objective of this work is to discuss the causes that led to SSD reaction at this event, evaluate its consequences, and motivate future studies.

scholarly journals Tribo-Chemical Reaction of Molybdenum Dithiocarbamate on Diamond-like Carbon Films: Quantum Chemical Molecular Dynamics Simulation

2014 ◽  
Vol 13 (3) ◽  
pp. 177-178
Author(s):  
Hiroki MURABAYASHI ◽  
Takeshi TSURUDA ◽  
Yang WANG ◽  
Yoshihiko KOBAYASHI ◽  
Shandan BAI ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Chemical Reaction ◽  
Quantum Chemical ◽  
Carbon Films ◽  
Dynamics Simulation ◽  
Diamond Like Carbon ◽  
Quantum Chemical Molecular Dynamics

CNDO/S-based quantum-chemical calculations of excited states of MgO clusters

1996 ◽  
Vol 63 (1) ◽  
pp. 57-61 ◽  
Author(s):  
I. V. Filatov ◽  
V. A. Kuz'mitskii
Keyword(s):  
Quantum Chemical Calculations ◽  
Excited States ◽  
Quantum Chemical

scholarly journals The low-lying excited states of neutral polyacenes and their radical cations: a quantum chemical study employing the algebraic diagrammatic construction scheme of second order

2010 ◽  
Vol 108 (19-20) ◽  
pp. 2801-2813 ◽  
Author(s):  
Stefan Knippenberg ◽  
Jan Hendrik Starcke ◽  
Michael Wormit ◽  
Andreas Dreuw
Keyword(s):  
Excited States ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Radical Cations ◽  
Chemical Study ◽  
Second Order ◽  
Construction Scheme

Energy and Exergy Analysis on Gasification Processes

2015 ◽  
pp. 199-240
Author(s):  
Edgardo Olivares Gómez ◽  
Renato Cruz Neves ◽  
Elisa Magalhães de Medeiros ◽  
Mylene Cristina Alves Ferreira Rezende
Keyword(s):  
Energy Conversion ◽  
Thermodynamic Analysis ◽  
Chemical Reaction ◽  
Exergy Analysis ◽  
Gasification Process ◽  
Efficiency Assessment ◽  
Energy And Exergy ◽  
Thermochemical Processes ◽  
Energy And Exergy Analysis

In recent years, attention has focused on exergy analysis, a type of thermodynamic analysis which is an important tool for the efficiency assessment and the processes optimization when dealing with energy conversion and, particularly, thermochemical processes such as gasification. Thus, this chapter aims to introduce the fundamental concepts of energy and exergy and describe the energy and exergy evaluation tools, elucidating its importance for calculations applied to gasification processes. A case study was performed to show the proposal of energy and exergy analysis. Therefore, a single global gasification chemical reaction was used to represent the gasification process. This analysis can provide a tool to assess and develop models, simulations, calculations, and to optimize real gasification processes. Information and experiences covered in this chapter help to be put into perspective the technology, research and overcoming of challenges.

Energy and Exergy Analysis on Gasification Processes

2017 ◽  
pp. 1613-1646
Author(s):  
Edgardo Olivares Gómez ◽  
Renato Cruz Neves ◽  
Elisa Magalhães de Medeiros ◽  
Mylene Cristina Alves Ferreira Rezende
Keyword(s):  
Energy Conversion ◽  
Thermodynamic Analysis ◽  
Chemical Reaction ◽  
Exergy Analysis ◽  
Gasification Process ◽  
Efficiency Assessment ◽  
Energy And Exergy ◽  
Thermochemical Processes ◽  
Energy And Exergy Analysis

In recent years, attention has focused on exergy analysis, a type of thermodynamic analysis which is an important tool for the efficiency assessment and the processes optimization when dealing with energy conversion and, particularly, thermochemical processes such as gasification. Thus, this chapter aims to introduce the fundamental concepts of energy and exergy and describe the energy and exergy evaluation tools, elucidating its importance for calculations applied to gasification processes. A case study was performed to show the proposal of energy and exergy analysis. Therefore, a single global gasification chemical reaction was used to represent the gasification process. This analysis can provide a tool to assess and develop models, simulations, calculations, and to optimize real gasification processes. Information and experiences covered in this chapter help to be put into perspective the technology, research and overcoming of challenges.

Quantum-chemical calculation of the electronic structure and excited states of ZnS and CdS clusters

1996 ◽  
Vol 63 (5) ◽  
pp. 594-602 ◽  
Author(s):  
V. A. Kuz'mitskii ◽  
V. I. Gael' ◽  
I. V. Filatov
Keyword(s):  
Electronic Structure ◽  
Excited States ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation
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