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Structural Analysis of Benzene-Methanol Azeotrope: A Molecular Dynamics Approach

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dc.contributor.advisor MUKHERJEE, ARNAB en_US
dc.contributor.author BHASIN, ANANT ONKAR en_US
dc.date.accessioned 2021-06-18T03:38:23Z
dc.date.available 2021-06-18T03:38:23Z
dc.date.issued 2021-05
dc.identifier.citation 54 en_US
dc.identifier.uri http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/5946
dc.description.abstract Azeotropes are the most intriguing form of mixtures that shows the unique boiling point. These are laborious systems to deal with when we compare them with the separation of zeotropic mixtures. The structure gained by the azeotrope is still a mystery as experiments can only infer results from data. The simulations explicitly look at the interactions between molecules and can show the structure of such systems. Multiple research groups have studied the behaviour of methanol in benzene and tried predicting the unit structure using spectroscopy techniques. The NMR, IR, Raman and other spectroscopies have been highly beneficial to determine the behaviour of pure compounds and in an azeotropic mixture. In this study, we try to understand the structure attained by this minimum boiling azeotrope of methanol and benzene and the role of temperature in it. For analysis of the system, we performed an agglomerative clustering algorithm and metadynamics simulations. This study shows the temperature role in azeotrope formation. Also, we explored the forces between methanol and benzene that help the system attain a stable structure. en_US
dc.language.iso en en_US
dc.subject Molecular dynamics en_US
dc.subject Azeotrope en_US
dc.subject Agglomerative clustering en_US
dc.subject Metadynamics en_US
dc.title Structural Analysis of Benzene-Methanol Azeotrope: A Molecular Dynamics Approach en_US
dc.type Thesis en_US
dc.type.degree MS-exit en_US
dc.contributor.department Dept. of Chemistry en_US
dc.contributor.registration 20182013 en_US


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  • MS THESES [1705]
    Thesis submitted to IISER Pune in partial fulfilment of the requirements for the BS-MS Dual Degree Programme/MSc. Programme/MS-Exit Programme

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