Intermolecular interaction of tween 80, water and butanol in micelles formation via molecular dynamics simulation

Micelles entrapment approach is one of the methods to synthesize silica nanoparticles as carriers for drug delivery system. This method is useful in enhancing drug solubility, extend the circulation of blood half-life and possesses lower toxicity. The shape and size of the silica nanoparticles could...

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Main Authors:	Junaidi, Zakaria, Syamsul Rizal, Abdul Shukor, Khairunisak, Abd Razak, Muhammad Zarif Ikram, Ahmad Kamal
Format:	Conference or Workshop Item
Language:	English English
Published:	Universiti Malaysia Pahang 2019
Subjects:	TP Chemical technology
Online Access:	http://umpir.ump.edu.my/id/eprint/27313/ http://umpir.ump.edu.my/id/eprint/27313/1/49.%20Intermolecular%20interaction%20of%20%20tween%2080%2C%20water%20and%20butanol%20in%20micelles.pdf http://umpir.ump.edu.my/id/eprint/27313/2/49.1%20Intermolecular%20interaction%20of%20%20tween%2080%2C%20water%20and%20butanol%20in%20micelles.pdf

id	ump-27313
recordtype	eprints
spelling	ump-273132020-01-17T02:56:30Z http://umpir.ump.edu.my/id/eprint/27313/ Intermolecular interaction of tween 80, water and butanol in micelles formation via molecular dynamics simulation Junaidi, Zakaria Syamsul Rizal, Abdul Shukor Khairunisak, Abd Razak Muhammad Zarif Ikram, Ahmad Kamal TP Chemical technology Micelles entrapment approach is one of the methods to synthesize silica nanoparticles as carriers for drug delivery system. This method is useful in enhancing drug solubility, extend the circulation of blood half-life and possesses lower toxicity. The shape and size of the silica nanoparticles could be excellently controlled by manipulating the parameters such as the concentration of surfactants and composition during the synthesis process. In this study, water and butanol have been used as solvent and co-solvent, while Tween 80 has been used as the surfactant. The structural properties of the micellar system from binary (water and Tween 80) and ternary (water, Tween 80 and butanol) were reported in terms of radial distribution function (RDF) and radius of gyration (Rg). The molecular dynamics simulations were performed using Material Studio by applying COMPASS Force Field in the Forcite Module. The simulation box was created by using Amorphous Cell Module. Initially, the simulation for both system was executed under a constant number of moles, volume and energy (NVE) ensemble for 200 ps and followed by a constant number of moles, pressure and temperature (NPT) ensemble for 2000 ps. From RDF analysis, both systems have the same distance of 0.97Å, but different value of g(r) intensity, 12 and 6.35 respectively. Meanwhile, the Rg result shows a higher value in ternary systems compared to the binary system. These findings revealed that the presence of butanol would weaken the intermolecular interaction of hydrogen bond and increase the size of the micelle and consequently will affect the size of nanoparticles. Universiti Malaysia Pahang 2019 Conference or Workshop Item PeerReviewed pdf en http://umpir.ump.edu.my/id/eprint/27313/1/49.%20Intermolecular%20interaction%20of%20%20tween%2080%2C%20water%20and%20butanol%20in%20micelles.pdf pdf en http://umpir.ump.edu.my/id/eprint/27313/2/49.1%20Intermolecular%20interaction%20of%20%20tween%2080%2C%20water%20and%20butanol%20in%20micelles.pdf Junaidi, Zakaria and Syamsul Rizal, Abdul Shukor and Khairunisak, Abd Razak and Muhammad Zarif Ikram, Ahmad Kamal (2019) Intermolecular interaction of tween 80, water and butanol in micelles formation via molecular dynamics simulation. In: The 26th Regional Symposium on Chemical Engineering (RSCE 2019), 30-31 October 2019 , Kuala Lumpur, Malaysia. pp. 1-7.. (Unpublished)
repository_type	Digital Repository
institution_category	Local University
institution	Universiti Malaysia Pahang
building	UMP Institutional Repository
collection	Online Access
language	English English
topic	TP Chemical technology
spellingShingle	TP Chemical technology Junaidi, Zakaria Syamsul Rizal, Abdul Shukor Khairunisak, Abd Razak Muhammad Zarif Ikram, Ahmad Kamal Intermolecular interaction of tween 80, water and butanol in micelles formation via molecular dynamics simulation
description	Micelles entrapment approach is one of the methods to synthesize silica nanoparticles as carriers for drug delivery system. This method is useful in enhancing drug solubility, extend the circulation of blood half-life and possesses lower toxicity. The shape and size of the silica nanoparticles could be excellently controlled by manipulating the parameters such as the concentration of surfactants and composition during the synthesis process. In this study, water and butanol have been used as solvent and co-solvent, while Tween 80 has been used as the surfactant. The structural properties of the micellar system from binary (water and Tween 80) and ternary (water, Tween 80 and butanol) were reported in terms of radial distribution function (RDF) and radius of gyration (Rg). The molecular dynamics simulations were performed using Material Studio by applying COMPASS Force Field in the Forcite Module. The simulation box was created by using Amorphous Cell Module. Initially, the simulation for both system was executed under a constant number of moles, volume and energy (NVE) ensemble for 200 ps and followed by a constant number of moles, pressure and temperature (NPT) ensemble for 2000 ps. From RDF analysis, both systems have the same distance of 0.97Å, but different value of g(r) intensity, 12 and 6.35 respectively. Meanwhile, the Rg result shows a higher value in ternary systems compared to the binary system. These findings revealed that the presence of butanol would weaken the intermolecular interaction of hydrogen bond and increase the size of the micelle and consequently will affect the size of nanoparticles.
format	Conference or Workshop Item
author	Junaidi, Zakaria Syamsul Rizal, Abdul Shukor Khairunisak, Abd Razak Muhammad Zarif Ikram, Ahmad Kamal
author_facet	Junaidi, Zakaria Syamsul Rizal, Abdul Shukor Khairunisak, Abd Razak Muhammad Zarif Ikram, Ahmad Kamal
author_sort	Junaidi, Zakaria
title	Intermolecular interaction of tween 80, water and butanol in micelles formation via molecular dynamics simulation
title_short	Intermolecular interaction of tween 80, water and butanol in micelles formation via molecular dynamics simulation
title_full	Intermolecular interaction of tween 80, water and butanol in micelles formation via molecular dynamics simulation
title_fullStr	Intermolecular interaction of tween 80, water and butanol in micelles formation via molecular dynamics simulation
title_full_unstemmed	Intermolecular interaction of tween 80, water and butanol in micelles formation via molecular dynamics simulation
title_sort	intermolecular interaction of tween 80, water and butanol in micelles formation via molecular dynamics simulation
publisher	Universiti Malaysia Pahang
publishDate	2019
url	http://umpir.ump.edu.my/id/eprint/27313/ http://umpir.ump.edu.my/id/eprint/27313/1/49.%20Intermolecular%20interaction%20of%20%20tween%2080%2C%20water%20and%20butanol%20in%20micelles.pdf http://umpir.ump.edu.my/id/eprint/27313/2/49.1%20Intermolecular%20interaction%20of%20%20tween%2080%2C%20water%20and%20butanol%20in%20micelles.pdf
first_indexed	2023-09-18T22:42:53Z
last_indexed	2023-09-18T22:42:53Z
_version_	1777417032637087744

Intermolecular interaction of tween 80, water and butanol in micelles formation via molecular dynamics simulation

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