Staff View: The molecular dynamics simulation of 2,6-dihydroxybenzoic acid crytal in ethanol, methanol and p-xylene at 20°c using compass force field

The molecular dynamics simulation of 2,6-dihydroxybenzoic acid crytal in ethanol, methanol and p-xylene at 20°c using compass force field

2,6-dihydroxybenzoic acid is an active pharmaceutical ingredient which will exhibits polymorphism when it is in crystalline form.Different polymorphs exhibit different physical properties.From previous study found,the selection of appropriate solvent plays a significant role in the formation of the...

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Main Author:	Nurul Kalyisah, Abd Khar
Format:	Undergraduates Project Papers
Language:	English
Published:	2012
Subjects:	TP Chemical technology
Online Access:	http://umpir.ump.edu.my/id/eprint/4982/1/CD6401.pdf http://umpir.ump.edu.my/id/eprint/4982/
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spelling	my.ump.umpir.49822021-07-09T03:52:53Z http://umpir.ump.edu.my/id/eprint/4982/ The molecular dynamics simulation of 2,6-dihydroxybenzoic acid crytal in ethanol, methanol and p-xylene at 20°c using compass force field Nurul Kalyisah, Abd Khar TP Chemical technology 2,6-dihydroxybenzoic acid is an active pharmaceutical ingredient which will exhibits polymorphism when it is in crystalline form.Different polymorphs exhibit different physical properties.From previous study found,the selection of appropriate solvent plays a significant role in the formation of the desirable FI and FII polymorph.In this research,molecular dynamics (MD) were applied to simulate the behavior of 2,6-dihydroxybenzoic (DHB) acid crystal in ethanol,methanol and p-xylene at 20oC using COMPASS force field.The objective of this research is to study the effect of various solvents on 2,6-dihydroxybenzoic acid crystal.MD simulation is performed using Material Studio for ethanol, methanol,p-xylene and 2,6-dihydroxybenzoic acid by applying COMPASS Force Field together with Forcite and Amourphous Cell Module.The dynamics run for pure solvent is performed initially in NVE ensemble at 200 ps and followed by NPT ensemble at 800 ps.From the trajectory files,the density, radial distribution function(rdf)and diffusion coefficient were analyzed and calculated.It is expected that MD simulation able to correlate rdf with the specific functional group in solvents structure.Based on the rdf,the probabilities of finding specific intermolecular interactions of hydrogen bond which is a relatively strong form of intermolecular attraction in specific solvents can be assessed.It is a type of attractive intermolecular force that exists between two partial electric charges of opposite polarity.The difference atomic interaction from the rdf trends show that the type of solvent use in 2,6-DHB crystallization process may lead to the polymorphism 2012-01 Undergraduates Project Papers NonPeerReviewed application/pdf en http://umpir.ump.edu.my/id/eprint/4982/1/CD6401.pdf Nurul Kalyisah, Abd Khar (2012) The molecular dynamics simulation of 2,6-dihydroxybenzoic acid crytal in ethanol, methanol and p-xylene at 20°c using compass force field. Faculty of Chemical & Natural Resource Engineering, Universiti Malaysia Pahang.
institution	Universiti Malaysia Pahang
building	UMP Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Malaysia Pahang
content_source	UMP Institutional Repository
url_provider	http://umpir.ump.edu.my/
language	English
topic	TP Chemical technology
spellingShingle	TP Chemical technology Nurul Kalyisah, Abd Khar The molecular dynamics simulation of 2,6-dihydroxybenzoic acid crytal in ethanol, methanol and p-xylene at 20°c using compass force field
description	2,6-dihydroxybenzoic acid is an active pharmaceutical ingredient which will exhibits polymorphism when it is in crystalline form.Different polymorphs exhibit different physical properties.From previous study found,the selection of appropriate solvent plays a significant role in the formation of the desirable FI and FII polymorph.In this research,molecular dynamics (MD) were applied to simulate the behavior of 2,6-dihydroxybenzoic (DHB) acid crystal in ethanol,methanol and p-xylene at 20oC using COMPASS force field.The objective of this research is to study the effect of various solvents on 2,6-dihydroxybenzoic acid crystal.MD simulation is performed using Material Studio for ethanol, methanol,p-xylene and 2,6-dihydroxybenzoic acid by applying COMPASS Force Field together with Forcite and Amourphous Cell Module.The dynamics run for pure solvent is performed initially in NVE ensemble at 200 ps and followed by NPT ensemble at 800 ps.From the trajectory files,the density, radial distribution function(rdf)and diffusion coefficient were analyzed and calculated.It is expected that MD simulation able to correlate rdf with the specific functional group in solvents structure.Based on the rdf,the probabilities of finding specific intermolecular interactions of hydrogen bond which is a relatively strong form of intermolecular attraction in specific solvents can be assessed.It is a type of attractive intermolecular force that exists between two partial electric charges of opposite polarity.The difference atomic interaction from the rdf trends show that the type of solvent use in 2,6-DHB crystallization process may lead to the polymorphism
format	Undergraduates Project Papers
author	Nurul Kalyisah, Abd Khar
author_facet	Nurul Kalyisah, Abd Khar
author_sort	Nurul Kalyisah, Abd Khar
title	The molecular dynamics simulation of 2,6-dihydroxybenzoic acid crytal in ethanol, methanol and p-xylene at 20°c using compass force field
title_short	The molecular dynamics simulation of 2,6-dihydroxybenzoic acid crytal in ethanol, methanol and p-xylene at 20°c using compass force field
title_full	The molecular dynamics simulation of 2,6-dihydroxybenzoic acid crytal in ethanol, methanol and p-xylene at 20°c using compass force field
title_fullStr	The molecular dynamics simulation of 2,6-dihydroxybenzoic acid crytal in ethanol, methanol and p-xylene at 20°c using compass force field
title_full_unstemmed	The molecular dynamics simulation of 2,6-dihydroxybenzoic acid crytal in ethanol, methanol and p-xylene at 20°c using compass force field
title_sort	molecular dynamics simulation of 2,6-dihydroxybenzoic acid crytal in ethanol, methanol and p-xylene at 20°c using compass force field
publishDate	2012
url	http://umpir.ump.edu.my/id/eprint/4982/1/CD6401.pdf http://umpir.ump.edu.my/id/eprint/4982/
_version_	1705056944268509184
score	13.211869

The molecular dynamics simulation of 2,6-dihydroxybenzoic acid crytal in ethanol, methanol and p-xylene at 20°c using compass force field

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