Molecular recognition of carbamazepine polymorph

The research is about the molecular dynamic simulation of carbamazepine by using the material studio software. In this research, for the experimental section we used two types of solvent that is ethanol, and acetone to observe the affect of the different types of solvent toward the polymorphs form a...

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Main Author:	Norazila, Md Tahar
Format:	Undergraduates Project Papers
Language:	English
Published:	2013
Subjects:	QD Chemistry
Online Access:	http://umpir.ump.edu.my/id/eprint/7149/ http://umpir.ump.edu.my/id/eprint/7149/ http://umpir.ump.edu.my/id/eprint/7149/1/Molecular_recognition_of_carbamazepine_polymorph.pdf

id	ump-7149
recordtype	eprints
spelling	ump-71492015-03-03T09:34:31Z http://umpir.ump.edu.my/id/eprint/7149/ Molecular recognition of carbamazepine polymorph Norazila, Md Tahar QD Chemistry The research is about the molecular dynamic simulation of carbamazepine by using the material studio software. In this research, for the experimental section we used two types of solvent that is ethanol, and acetone to observe the affect of the different types of solvent toward the polymorphs form and the formation of the H-bond and only ethanol used for simulation due to several problem occurs during this research. The objective of this research is to study the effect of various solvents on carbamazepine crystal. MD simulation is performed using Material Studio for ethanol and carbamazepine 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 100-200 ps. The experimental section, amount mass of carbamazepine mixed together with 3ml volume of different types of solvent until excess appeared and analysis with FTIR. 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 same goes to experimental result which shows different trend H-bond formed by using different types of solvent. 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 carbamazepine crystallization process may lead to the polymorphism. 2013 Undergraduates Project Papers NonPeerReviewed application/pdf en http://umpir.ump.edu.my/id/eprint/7149/1/Molecular_recognition_of_carbamazepine_polymorph.pdf Norazila, Md Tahar (2013) Molecular recognition of carbamazepine polymorph. Faculty of Chemical & Natural Resources Engineering, Universiti Malaysia Pahang. http://iportal.ump.edu.my/lib/item?id=chamo:76024&theme=UMP2
repository_type	Digital Repository
institution_category	Local University
institution	Universiti Malaysia Pahang
building	UMP Institutional Repository
collection	Online Access
language	English
topic	QD Chemistry
spellingShingle	QD Chemistry Norazila, Md Tahar Molecular recognition of carbamazepine polymorph
description	The research is about the molecular dynamic simulation of carbamazepine by using the material studio software. In this research, for the experimental section we used two types of solvent that is ethanol, and acetone to observe the affect of the different types of solvent toward the polymorphs form and the formation of the H-bond and only ethanol used for simulation due to several problem occurs during this research. The objective of this research is to study the effect of various solvents on carbamazepine crystal. MD simulation is performed using Material Studio for ethanol and carbamazepine 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 100-200 ps. The experimental section, amount mass of carbamazepine mixed together with 3ml volume of different types of solvent until excess appeared and analysis with FTIR. 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 same goes to experimental result which shows different trend H-bond formed by using different types of solvent. 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 carbamazepine crystallization process may lead to the polymorphism.
format	Undergraduates Project Papers
author	Norazila, Md Tahar
author_facet	Norazila, Md Tahar
author_sort	Norazila, Md Tahar
title	Molecular recognition of carbamazepine polymorph
title_short	Molecular recognition of carbamazepine polymorph
title_full	Molecular recognition of carbamazepine polymorph
title_fullStr	Molecular recognition of carbamazepine polymorph
title_full_unstemmed	Molecular recognition of carbamazepine polymorph
title_sort	molecular recognition of carbamazepine polymorph
publishDate	2013
url	http://umpir.ump.edu.my/id/eprint/7149/ http://umpir.ump.edu.my/id/eprint/7149/ http://umpir.ump.edu.my/id/eprint/7149/1/Molecular_recognition_of_carbamazepine_polymorph.pdf
first_indexed	2023-09-18T22:03:34Z
last_indexed	2023-09-18T22:03:34Z
_version_	1777414558890065920

Molecular recognition of carbamazepine polymorph

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