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Diffusional and conformational behaviour of hexadecane-1,16-diol and hexadecane enclathration in three-dimensional nanoporous urea inclusion compound model systems via molecular dynamics simulation

Diffusion and molecular conformation are essential characteristics that could be employed to comprehend the dynamics behaviour of molecules in a nanoporous host-guest system. We have performed here a molecular dynamics simulation on hexadecane-1,16-diol and hexadecane guests in the three-dimensional...

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Main Authors: Mustafa, Siti Fatimah Zaharah, Maarof, Hasmerya, Ahmed, Rashid, Abdallah, Hassan H.
Format: Article
Published: Elsevier B.V. 2020
Subjects:
QD Chemistry
Online Access:http://eprints.utm.my/id/eprint/91248/
http://dx.doi.org/10.1016/j.commatsci.2020.109606
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spelling my.utm.912482021-06-30T11:59:34Z http://eprints.utm.my/id/eprint/91248/ Diffusional and conformational behaviour of hexadecane-1,16-diol and hexadecane enclathration in three-dimensional nanoporous urea inclusion compound model systems via molecular dynamics simulation Mustafa, Siti Fatimah Zaharah Maarof, Hasmerya Ahmed, Rashid Abdallah, Hassan H. QD Chemistry Diffusion and molecular conformation are essential characteristics that could be employed to comprehend the dynamics behaviour of molecules in a nanoporous host-guest system. We have performed here a molecular dynamics simulation on hexadecane-1,16-diol and hexadecane guests in the three-dimensional hexagonal nanoporous structure of urea inclusion compound model system and compared the findings with that of one-dimensional urea model system. The guests’ along urea tunnel exhibited slower diffusion with the value correlating well with experimental findings, as the size of the model systems tend to mimic more the real system. The asymmetrical G- and G+ distortion along the guests’ conformational energies, demonstrated that the influence of urea chirality on the guests was notable on hexadecane-1,16-diol as compared to hexadecane. The variation in the diffusional and conformational properties evaluated in each phase of model systems addressed the significant role of the guests’ functional groups. Rationalisation on the factors affecting the guests’ behavioural properties found that the urea confinement had an important role in manipulating the guests’ conformational properties. The intrinsic conformational property, i.e., the steric constraint associated with hydroxyl and alkyl functional groups of hexadecane-1,16-diol and hexadecane, respectively, was found to have a minor role. Elsevier B.V. 2020-06 Article PeerReviewed Mustafa, Siti Fatimah Zaharah and Maarof, Hasmerya and Ahmed, Rashid and Abdallah, Hassan H. (2020) Diffusional and conformational behaviour of hexadecane-1,16-diol and hexadecane enclathration in three-dimensional nanoporous urea inclusion compound model systems via molecular dynamics simulation. Computational Materials Science, 1781 . p. 109606. ISSN 0927-0256 http://dx.doi.org/10.1016/j.commatsci.2020.109606
institution Universiti Teknologi Malaysia
building UTM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Malaysia
content_source UTM Institutional Repository
url_provider http://eprints.utm.my/
topic QD Chemistry
spellingShingle QD Chemistry
Mustafa, Siti Fatimah Zaharah
Maarof, Hasmerya
Ahmed, Rashid
Abdallah, Hassan H.
Diffusional and conformational behaviour of hexadecane-1,16-diol and hexadecane enclathration in three-dimensional nanoporous urea inclusion compound model systems via molecular dynamics simulation
description Diffusion and molecular conformation are essential characteristics that could be employed to comprehend the dynamics behaviour of molecules in a nanoporous host-guest system. We have performed here a molecular dynamics simulation on hexadecane-1,16-diol and hexadecane guests in the three-dimensional hexagonal nanoporous structure of urea inclusion compound model system and compared the findings with that of one-dimensional urea model system. The guests’ along urea tunnel exhibited slower diffusion with the value correlating well with experimental findings, as the size of the model systems tend to mimic more the real system. The asymmetrical G- and G+ distortion along the guests’ conformational energies, demonstrated that the influence of urea chirality on the guests was notable on hexadecane-1,16-diol as compared to hexadecane. The variation in the diffusional and conformational properties evaluated in each phase of model systems addressed the significant role of the guests’ functional groups. Rationalisation on the factors affecting the guests’ behavioural properties found that the urea confinement had an important role in manipulating the guests’ conformational properties. The intrinsic conformational property, i.e., the steric constraint associated with hydroxyl and alkyl functional groups of hexadecane-1,16-diol and hexadecane, respectively, was found to have a minor role.
format Article
author Mustafa, Siti Fatimah Zaharah
Maarof, Hasmerya
Ahmed, Rashid
Abdallah, Hassan H.
author_facet Mustafa, Siti Fatimah Zaharah
Maarof, Hasmerya
Ahmed, Rashid
Abdallah, Hassan H.
author_sort Mustafa, Siti Fatimah Zaharah
title Diffusional and conformational behaviour of hexadecane-1,16-diol and hexadecane enclathration in three-dimensional nanoporous urea inclusion compound model systems via molecular dynamics simulation
title_short Diffusional and conformational behaviour of hexadecane-1,16-diol and hexadecane enclathration in three-dimensional nanoporous urea inclusion compound model systems via molecular dynamics simulation
title_full Diffusional and conformational behaviour of hexadecane-1,16-diol and hexadecane enclathration in three-dimensional nanoporous urea inclusion compound model systems via molecular dynamics simulation
title_fullStr Diffusional and conformational behaviour of hexadecane-1,16-diol and hexadecane enclathration in three-dimensional nanoporous urea inclusion compound model systems via molecular dynamics simulation
title_full_unstemmed Diffusional and conformational behaviour of hexadecane-1,16-diol and hexadecane enclathration in three-dimensional nanoporous urea inclusion compound model systems via molecular dynamics simulation
title_sort diffusional and conformational behaviour of hexadecane-1,16-diol and hexadecane enclathration in three-dimensional nanoporous urea inclusion compound model systems via molecular dynamics simulation
publisher Elsevier B.V.
publishDate 2020
url http://eprints.utm.my/id/eprint/91248/
http://dx.doi.org/10.1016/j.commatsci.2020.109606
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score 13.211869

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