Thermodynamic Study of Derivatives of PVC Monomer with Nanoparticles of Fullerene, Nanotube and Nanocones at Room Temperature, Using DFT Method
In this study, the thermodynamic properties of polyvinyl chloride monomer derivatives, PVC with nanoparticles of fullerene, nanotubes and nano cones at room temperature, were studied by DFT method. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were...
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| Format: | Article |
| Language: | English |
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Iranian Chemical Science and Technologies Association
2017-09-01
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| Series: | International Journal of New Chemistry |
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| Online Access: | http://www.ijnc.ir/article_35340_e1f0d4b1334aceff2b0a37b931f2a947.pdf |
| _version_ | 1819047782469599232 |
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| author | Mohamed A. K. Yousef |
| author_facet | Mohamed A. K. Yousef |
| author_sort | Mohamed A. K. Yousef |
| collection | DOAJ |
| description | In this study, the thermodynamic properties of polyvinyl chloride monomer derivatives, PVC with nanoparticles of fullerene, nanotubes and nano cones at room temperature, were studied by DFT method. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat capacity, enthalpy, entropy and Gibbs free energy relative to molecular mass, molecular volume and measured level in this study at a given temperature, were evaluated against each other. |
| first_indexed | 2024-12-21T11:05:50Z |
| format | Article |
| id | doaj.art-e9b7a7c1331c4ac7b480b1360103ef0c |
| institution | Directory Open Access Journal |
| issn | 2645-7237 2383-188X |
| language | English |
| last_indexed | 2024-12-21T11:05:50Z |
| publishDate | 2017-09-01 |
| publisher | Iranian Chemical Science and Technologies Association |
| record_format | Article |
| series | International Journal of New Chemistry |
| spelling | doaj.art-e9b7a7c1331c4ac7b480b1360103ef0c2022-12-21T19:06:14ZengIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72372383-188X2017-09-01439310010.22034/ijnc.2017.3534035340Thermodynamic Study of Derivatives of PVC Monomer with Nanoparticles of Fullerene, Nanotube and Nanocones at Room Temperature, Using DFT MethodMohamed A. K. Yousef0Chemistry Department, Faculty of Pharmacy, Al-Azhar University, Cairo Egypt and October University for Modern Sciences and Arts, 6 October City, Egypt.In this study, the thermodynamic properties of polyvinyl chloride monomer derivatives, PVC with nanoparticles of fullerene, nanotubes and nano cones at room temperature, were studied by DFT method. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat capacity, enthalpy, entropy and Gibbs free energy relative to molecular mass, molecular volume and measured level in this study at a given temperature, were evaluated against each other.http://www.ijnc.ir/article_35340_e1f0d4b1334aceff2b0a37b931f2a947.pdfpvccarbon-containing fullerenesdensity functional theory |
| spellingShingle | Mohamed A. K. Yousef Thermodynamic Study of Derivatives of PVC Monomer with Nanoparticles of Fullerene, Nanotube and Nanocones at Room Temperature, Using DFT Method International Journal of New Chemistry pvc carbon-containing fullerenes density functional theory |
| title | Thermodynamic Study of Derivatives of PVC Monomer with Nanoparticles of Fullerene, Nanotube and Nanocones at Room Temperature, Using DFT Method |
| title_full | Thermodynamic Study of Derivatives of PVC Monomer with Nanoparticles of Fullerene, Nanotube and Nanocones at Room Temperature, Using DFT Method |
| title_fullStr | Thermodynamic Study of Derivatives of PVC Monomer with Nanoparticles of Fullerene, Nanotube and Nanocones at Room Temperature, Using DFT Method |
| title_full_unstemmed | Thermodynamic Study of Derivatives of PVC Monomer with Nanoparticles of Fullerene, Nanotube and Nanocones at Room Temperature, Using DFT Method |
| title_short | Thermodynamic Study of Derivatives of PVC Monomer with Nanoparticles of Fullerene, Nanotube and Nanocones at Room Temperature, Using DFT Method |
| title_sort | thermodynamic study of derivatives of pvc monomer with nanoparticles of fullerene nanotube and nanocones at room temperature using dft method |
| topic | pvc carbon-containing fullerenes density functional theory |
| url | http://www.ijnc.ir/article_35340_e1f0d4b1334aceff2b0a37b931f2a947.pdf |
| work_keys_str_mv | AT mohamedakyousef thermodynamicstudyofderivativesofpvcmonomerwithnanoparticlesoffullerenenanotubeandnanoconesatroomtemperatureusingdftmethod |