Data for molecular recognition between polyamide thin film composite on the polymeric subtract by molecular dynamic
This paper focus to examine the best molecular interaction between Polyamide Thin Film Composite (PA TFC) layers with different properties of the support membrane. The support membrane of Nylon 66 (N66) and Polyvinylidene fluoride (PVDF) was chosen to represent the hydrophilic and hydrophobic model...
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| Format: | Article |
| Language: | English |
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Elsevier
2019
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| Online Access: | http://umpir.ump.edu.my/id/eprint/25138/ http://umpir.ump.edu.my/id/eprint/25138/1/Data%20for%20molecular%20recognition%20between%20polyamide%20thinfilm.pdf |
| _version_ | 1848822209990098944 |
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| author | Wan Zulaisa Amira, Wan Jusoh Sunarti, Abd Rahman Abdul Latif, Ahmad Nadzirah, Mohd Mokhtar |
| author_facet | Wan Zulaisa Amira, Wan Jusoh Sunarti, Abd Rahman Abdul Latif, Ahmad Nadzirah, Mohd Mokhtar |
| author_sort | Wan Zulaisa Amira, Wan Jusoh |
| building | UMP Institutional Repository |
| collection | Online Access |
| description | This paper focus to examine the best molecular interaction between Polyamide Thin Film Composite (PA TFC) layers with different properties of the support membrane. The support membrane of Nylon 66 (N66) and Polyvinylidene fluoride (PVDF) was chosen to represent the hydrophilic and hydrophobic model respectively in the Molecular Dynamic (MD) simulation. The Condensed-Phase Optimized Molecular Potential for Atomistic Simulation Studies (COMPASS) force field was used with the total simulation runs were set 1000 picoseconds run production ensembles. The temperature and pressure set for both ensembles were 298 K and 1 atm respectively. The validity of our model densities data was check and calculated where the deviation must be less than 6%. The comparison between hydrophobic and hydrophilic of the support membrane data was examined by the distance and magnitude of intensity of the Radial Distribution Function (RDF's) trends. |
| first_indexed | 2025-11-15T02:37:37Z |
| format | Article |
| id | ump-25138 |
| institution | Universiti Malaysia Pahang |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T02:37:37Z |
| publishDate | 2019 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | ump-251382020-02-28T02:14:38Z http://umpir.ump.edu.my/id/eprint/25138/ Data for molecular recognition between polyamide thin film composite on the polymeric subtract by molecular dynamic Wan Zulaisa Amira, Wan Jusoh Sunarti, Abd Rahman Abdul Latif, Ahmad Nadzirah, Mohd Mokhtar QD Chemistry TP Chemical technology This paper focus to examine the best molecular interaction between Polyamide Thin Film Composite (PA TFC) layers with different properties of the support membrane. The support membrane of Nylon 66 (N66) and Polyvinylidene fluoride (PVDF) was chosen to represent the hydrophilic and hydrophobic model respectively in the Molecular Dynamic (MD) simulation. The Condensed-Phase Optimized Molecular Potential for Atomistic Simulation Studies (COMPASS) force field was used with the total simulation runs were set 1000 picoseconds run production ensembles. The temperature and pressure set for both ensembles were 298 K and 1 atm respectively. The validity of our model densities data was check and calculated where the deviation must be less than 6%. The comparison between hydrophobic and hydrophilic of the support membrane data was examined by the distance and magnitude of intensity of the Radial Distribution Function (RDF's) trends. Elsevier 2019-06 Article PeerReviewed pdf en cc_by_4 http://umpir.ump.edu.my/id/eprint/25138/1/Data%20for%20molecular%20recognition%20between%20polyamide%20thinfilm.pdf Wan Zulaisa Amira, Wan Jusoh and Sunarti, Abd Rahman and Abdul Latif, Ahmad and Nadzirah, Mohd Mokhtar (2019) Data for molecular recognition between polyamide thin film composite on the polymeric subtract by molecular dynamic. Data in Brief, 24 (103910). pp. 1-7. ISSN 2352-3409. (Published) https://doi.org/10.1016/j.dib.2019.103910 https://doi.org/10.1016/j.dib.2019.103910 |
| spellingShingle | QD Chemistry TP Chemical technology Wan Zulaisa Amira, Wan Jusoh Sunarti, Abd Rahman Abdul Latif, Ahmad Nadzirah, Mohd Mokhtar Data for molecular recognition between polyamide thin film composite on the polymeric subtract by molecular dynamic |
| title | Data for molecular recognition between polyamide thin film composite on the polymeric subtract by molecular dynamic |
| title_full | Data for molecular recognition between polyamide thin film composite on the polymeric subtract by molecular dynamic |
| title_fullStr | Data for molecular recognition between polyamide thin film composite on the polymeric subtract by molecular dynamic |
| title_full_unstemmed | Data for molecular recognition between polyamide thin film composite on the polymeric subtract by molecular dynamic |
| title_short | Data for molecular recognition between polyamide thin film composite on the polymeric subtract by molecular dynamic |
| title_sort | data for molecular recognition between polyamide thin film composite on the polymeric subtract by molecular dynamic |
| topic | QD Chemistry TP Chemical technology |
| url | http://umpir.ump.edu.my/id/eprint/25138/ http://umpir.ump.edu.my/id/eprint/25138/ http://umpir.ump.edu.my/id/eprint/25138/ http://umpir.ump.edu.my/id/eprint/25138/1/Data%20for%20molecular%20recognition%20between%20polyamide%20thinfilm.pdf |