Chelation of the mercury ions by polyethyleneimine: Atomistic molecular dynamics study
Fuente:
arXiv
Gespeichert in:
| Hauptverfasser: | , , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2025
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866916807498006528 |
|---|---|
| author | Butovych, Halyna Ilnytskyi, Jaroslav Lahderanta, Erkki Patsahan, Taras |
| author_facet | Butovych, Halyna Ilnytskyi, Jaroslav Lahderanta, Erkki Patsahan, Taras |
| contents | Contamination of water by heavy metal ions represents a significant environmental concern. Among various remediation methods, chelation has proven to be an effective technique in water treatment processes. This study investigates the chelating properties of linear polyethyleneimine (PEI) and its complexation with divalent mercury ions (Hg2+) in aqueous solution. Atomistic molecular dynamics (MD) simulations were carried out using the OPLS/AA force field to examine the microscopic structure of PEI-Hg2+ complexes. PEI chains of varying lengths were considered, and it was found that a single linear PEI molecule containing ten amino groups is capable of coordinating up to four Hg2+ ions. The stability of the resulting complexes was further supported by density functional theory (DFT) calculations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_18835 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Chelation of the mercury ions by polyethyleneimine: Atomistic molecular dynamics study Butovych, Halyna Ilnytskyi, Jaroslav Lahderanta, Erkki Patsahan, Taras Soft Condensed Matter Chemical Physics Contamination of water by heavy metal ions represents a significant environmental concern. Among various remediation methods, chelation has proven to be an effective technique in water treatment processes. This study investigates the chelating properties of linear polyethyleneimine (PEI) and its complexation with divalent mercury ions (Hg2+) in aqueous solution. Atomistic molecular dynamics (MD) simulations were carried out using the OPLS/AA force field to examine the microscopic structure of PEI-Hg2+ complexes. PEI chains of varying lengths were considered, and it was found that a single linear PEI molecule containing ten amino groups is capable of coordinating up to four Hg2+ ions. The stability of the resulting complexes was further supported by density functional theory (DFT) calculations. |
| title | Chelation of the mercury ions by polyethyleneimine: Atomistic molecular dynamics study |
| topic | Soft Condensed Matter Chemical Physics |
| url | https://arxiv.org/abs/2506.18835 |