Enhanced model for the diffusivity of a dye molecule into human hair fibre based on molecular modelling techniques

Olivier Morel, Robert M. Christie, Andrew Greaves, Keith M. Morgan

Research output: Contribution to journalArticle

Abstract

The influence of molecular size and shape and the impact of ionic character on the diffusivity of dyes into human hair fibre have been investigated using advanced molecular modelling techniques. A model has been proposed consistent with current theories on the pathways followed by molecules as they penetrate into the hair fibre and inspired by apparent similarities between the mechanisms involved in hair dyeing and in enzyme and zeolite chemistry. A previously reported method has been extended to take more realistic account of the mechanism of the diffusion process in hair fibres and the motion of the hair dye molecules as they enter the fibres. Original data have been reanalysed mathematically and the interpretation of the results refined. A revised descriptor, LD, the longest dimension of the smallest cross-section of the optimum parallelepiped enclosing the molecule, is proposed as a measure of the diffusivity of the dye into the fibre. Molecular size limit values for dye penetration are proposed varying with the charge on the hair dye molecules. © 2008 The Author. Journal compilation © 2008 Society of Dyers and Colourists.

Original languageEnglish
Pages (from-to)301-309
Number of pages9
JournalColoration Technology
Volume124
Issue number5
DOIs
Publication statusPublished - 2008

Fingerprint

Molecular modeling
Coloring Agents
Molecules
Hair Dyes
Fibers
Zeolites
Dyeing
Enzymes

Cite this

Morel, Olivier ; Christie, Robert M. ; Greaves, Andrew ; Morgan, Keith M. / Enhanced model for the diffusivity of a dye molecule into human hair fibre based on molecular modelling techniques. In: Coloration Technology. 2008 ; Vol. 124, No. 5. pp. 301-309.
@article{3e16b3fd291b40e0954adf013ded91d1,
title = "Enhanced model for the diffusivity of a dye molecule into human hair fibre based on molecular modelling techniques",
abstract = "The influence of molecular size and shape and the impact of ionic character on the diffusivity of dyes into human hair fibre have been investigated using advanced molecular modelling techniques. A model has been proposed consistent with current theories on the pathways followed by molecules as they penetrate into the hair fibre and inspired by apparent similarities between the mechanisms involved in hair dyeing and in enzyme and zeolite chemistry. A previously reported method has been extended to take more realistic account of the mechanism of the diffusion process in hair fibres and the motion of the hair dye molecules as they enter the fibres. Original data have been reanalysed mathematically and the interpretation of the results refined. A revised descriptor, LD, the longest dimension of the smallest cross-section of the optimum parallelepiped enclosing the molecule, is proposed as a measure of the diffusivity of the dye into the fibre. Molecular size limit values for dye penetration are proposed varying with the charge on the hair dye molecules. {\circledC} 2008 The Author. Journal compilation {\circledC} 2008 Society of Dyers and Colourists.",
author = "Olivier Morel and Christie, {Robert M.} and Andrew Greaves and Morgan, {Keith M.}",
year = "2008",
doi = "10.1111/j.1478-4408.2008.00157.x",
language = "English",
volume = "124",
pages = "301--309",
journal = "Coloration Technology",
issn = "1472-3581",
publisher = "Wiley-Blackwell",
number = "5",

}

Enhanced model for the diffusivity of a dye molecule into human hair fibre based on molecular modelling techniques. / Morel, Olivier; Christie, Robert M.; Greaves, Andrew; Morgan, Keith M.

In: Coloration Technology, Vol. 124, No. 5, 2008, p. 301-309.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Enhanced model for the diffusivity of a dye molecule into human hair fibre based on molecular modelling techniques

AU - Morel, Olivier

AU - Christie, Robert M.

AU - Greaves, Andrew

AU - Morgan, Keith M.

PY - 2008

Y1 - 2008

N2 - The influence of molecular size and shape and the impact of ionic character on the diffusivity of dyes into human hair fibre have been investigated using advanced molecular modelling techniques. A model has been proposed consistent with current theories on the pathways followed by molecules as they penetrate into the hair fibre and inspired by apparent similarities between the mechanisms involved in hair dyeing and in enzyme and zeolite chemistry. A previously reported method has been extended to take more realistic account of the mechanism of the diffusion process in hair fibres and the motion of the hair dye molecules as they enter the fibres. Original data have been reanalysed mathematically and the interpretation of the results refined. A revised descriptor, LD, the longest dimension of the smallest cross-section of the optimum parallelepiped enclosing the molecule, is proposed as a measure of the diffusivity of the dye into the fibre. Molecular size limit values for dye penetration are proposed varying with the charge on the hair dye molecules. © 2008 The Author. Journal compilation © 2008 Society of Dyers and Colourists.

AB - The influence of molecular size and shape and the impact of ionic character on the diffusivity of dyes into human hair fibre have been investigated using advanced molecular modelling techniques. A model has been proposed consistent with current theories on the pathways followed by molecules as they penetrate into the hair fibre and inspired by apparent similarities between the mechanisms involved in hair dyeing and in enzyme and zeolite chemistry. A previously reported method has been extended to take more realistic account of the mechanism of the diffusion process in hair fibres and the motion of the hair dye molecules as they enter the fibres. Original data have been reanalysed mathematically and the interpretation of the results refined. A revised descriptor, LD, the longest dimension of the smallest cross-section of the optimum parallelepiped enclosing the molecule, is proposed as a measure of the diffusivity of the dye into the fibre. Molecular size limit values for dye penetration are proposed varying with the charge on the hair dye molecules. © 2008 The Author. Journal compilation © 2008 Society of Dyers and Colourists.

UR - http://www.scopus.com/inward/record.url?scp=54149098957&partnerID=8YFLogxK

U2 - 10.1111/j.1478-4408.2008.00157.x

DO - 10.1111/j.1478-4408.2008.00157.x

M3 - Article

VL - 124

SP - 301

EP - 309

JO - Coloration Technology

JF - Coloration Technology

SN - 1472-3581

IS - 5

ER -