Prediction of structural and thermodynamic properties of three products: 1-bromobenzene, tetrachlorethylene and 4-hydroxy-chromen-2-one using numerical methods

Prediction of structural and thermodynamic properties of three products: 1-bromobenzene,... Our work concerns interaction spherical study of three toxic products, bromobenzene, tetrachloroethylene, and 4-hydroxy-chromene-2-one; using the Leap Frog algorithm, we calculated new values of cut-off of the box through Lennard-Jones potential parameters. This model was adapted to allow the determination of the characteristics for the SP1, SP2 and SP3 state points and was applied to study the properties for the three products by molecular dynamics. This method provides an advantage to confirm the structure–activity relationship for these compounds. We calculated the thermodynamic and structural properties for both canonical NVT and isothermal–isobaric NPT ensembles of these products. Numerical system results have been compared with both experimental data and recent investigation theoretical. Our simulation model isobaric–isothermal system gives accurate results, and comparing with the canonical system, this model agrees very well with the experimental data. We aim to demonstrate that the classical approach with a low statistical uncertainty for liquid toxic leads to data in very good agreement with experiment or other types of calculations. We obtained a good prediction of the thermodynamic properties. We hope that this model with a lower threshold to 2.5σ could be an effective starting material for studying the properties of complex systems. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

Prediction of structural and thermodynamic properties of three products: 1-bromobenzene, tetrachlorethylene and 4-hydroxy-chromen-2-one using numerical methods

Loading next page...
 
/lp/springer_journal/prediction-of-structural-and-thermodynamic-properties-of-three-5KlHyzGe4Y
Publisher
Springer Netherlands
Copyright
Copyright © 2012 by Springer Science+Business Media B.V.
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/s11164-012-0722-7
Publisher site
See Article on Publisher Site

Abstract

Our work concerns interaction spherical study of three toxic products, bromobenzene, tetrachloroethylene, and 4-hydroxy-chromene-2-one; using the Leap Frog algorithm, we calculated new values of cut-off of the box through Lennard-Jones potential parameters. This model was adapted to allow the determination of the characteristics for the SP1, SP2 and SP3 state points and was applied to study the properties for the three products by molecular dynamics. This method provides an advantage to confirm the structure–activity relationship for these compounds. We calculated the thermodynamic and structural properties for both canonical NVT and isothermal–isobaric NPT ensembles of these products. Numerical system results have been compared with both experimental data and recent investigation theoretical. Our simulation model isobaric–isothermal system gives accurate results, and comparing with the canonical system, this model agrees very well with the experimental data. We aim to demonstrate that the classical approach with a low statistical uncertainty for liquid toxic leads to data in very good agreement with experiment or other types of calculations. We obtained a good prediction of the thermodynamic properties. We hope that this model with a lower threshold to 2.5σ could be an effective starting material for studying the properties of complex systems.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Jan 1, 2013

References

You’re reading a free preview. Subscribe to read the entire article.


DeepDyve is your
personal research library

It’s your single place to instantly
discover and read the research
that matters to you.

Enjoy affordable access to
over 12 million articles from more than
10,000 peer-reviewed journals.

All for just $49/month

Explore the DeepDyve Library

Unlimited reading

Read as many articles as you need. Full articles with original layout, charts and figures. Read online, from anywhere.

Stay up to date

Keep up with your field with Personalized Recommendations and Follow Journals to get automatic updates.

Organize your research

It’s easy to organize your research with our built-in tools.

Your journals are on DeepDyve

Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.

All the latest content is available, no embargo periods.

See the journals in your area

DeepDyve Freelancer

DeepDyve Pro

Price
FREE
$49/month

$360/year
Save searches from Google Scholar, PubMed
Create lists to organize your research
Export lists, citations
Read DeepDyve articles
Abstract access only
Unlimited access to over
18 million full-text articles
Print
20 pages/month
PDF Discount
20% off