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| dc.contributor.author | Gómez-Espinosa, Rosa María
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| dc.contributor.author | Cortés Guzmán, Fernando
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| dc.contributor.author | Meza Gonzalez, Brandon
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| dc.date.accessioned | 2021-02-27T10:10:54Z | |
| dc.date.available | 2021-02-27T10:10:54Z | |
| dc.date.issued | 2020-04-11 | |
| dc.identifier.issn | 0009-2614 | |
| dc.identifier.uri | http://hdl.handle.net/20.500.11799/110227 | |
| dc.description | En este articulo se encuentra la modelación teórica-práctica de la modificación de una membrana de polipropileno y utilizada en la remoción de metales pesados. | es |
| dc.description.abstract | A model of polypropylene membrane modified with acrylic acid has been proposed to understand the experimental removal efficiency of Cd2+, Cu2+ and Pb2+. To provide a description for bimetallic complexes, Ab Initio MD and Quantum Topological Analysis were carried out. KS, q and G values have been calculated and it has been observed that KS(12acr) drives the metal absorption, where the stabilization is higher for copper–containing complexes. KS(12acr) has presented the same tendency as the experimental removal efficiency. Thus, the model proposed can explain the experimental data and it can clarify the metal contributions to the absorption process. | es |
| dc.description.sponsorship | SIYEA 5003/2020CIB | es |
| dc.language.iso | eng | es |
| dc.publisher | Chemical Physics Letters | es |
| dc.rights | embargoedAccess | es |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc/4.0 | es |
| dc.subject | modified membrane | es |
| dc.subject | adsorption | es |
| dc.subject | Heavy metal | es |
| dc.subject.classification | INGENIERÍA Y TECNOLOGÍA | es |
| dc.title | Computational modeling of metal ions removal by a modified polypropylene membrane | es |
| dc.type | Artículo | es |
| dc.provenance | Científica | es |
| dc.road | Verde | es |
| dc.organismo | Química | es |
| dc.ambito | Nacional | es |
| dc.cve.CenCos | 20401 | es |
| dc.relation.vol | 749 |
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