Molecular Dynamics Modeling of Pulsed Laser Fragmentation of Solid and Porous Si Nanoparticles in Liquid Media
The production of non-toxic and homogeneous colloidal solutions of nanoparticles (NPs) for biomedical applications is of extreme importance nowadays. Among the various methods for generation of NPs, pulsed laser ablation in liquids (PLAL) has proven itself as a powerful and efficient tool in biomedi...
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MDPI AG
2023-09-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/24/19/14461 |
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| author | Irina A. Kutlubulatova Maria S. Grigoryeva Veronika A. Dimitreva Stanislav Yu. Lukashenko Andrey P. Kanavin Viktor Yu. Timoshenko Dmitry S. Ivanov |
| author_facet | Irina A. Kutlubulatova Maria S. Grigoryeva Veronika A. Dimitreva Stanislav Yu. Lukashenko Andrey P. Kanavin Viktor Yu. Timoshenko Dmitry S. Ivanov |
| author_sort | Irina A. Kutlubulatova |
| collection | DOAJ |
| description | The production of non-toxic and homogeneous colloidal solutions of nanoparticles (NPs) for biomedical applications is of extreme importance nowadays. Among the various methods for generation of NPs, pulsed laser ablation in liquids (PLAL) has proven itself as a powerful and efficient tool in biomedical fields, allowing chemically pure silicon nanoparticles to be obtained. For example, laser-synthesized silicon nanoparticles (Si NPs) are widely used as contrast agents for bio visualization, as effective sensitizers of radiofrequency hyperthermia for cancer theranostics, in photodynamic therapy, as carriers of therapeutic radionuclides in nuclear nanomedicine, etc. Due to a number of complex and interrelated processes involved in the laser ablation phenomenon, however, the final characteristics of the resulting particles are difficult to control, and the obtained colloidal solutions frequently have broad and multimodal size distribution. Therefore, the subsequent fragmentation of the obtained NPs in the colloidal solutions due to pulsed laser irradiation can be utilized. The resulting NPs’ characteristics, however, depend on the parameters of laser irradiation as well as on the irradiated material and surrounding media properties. Thus, reliable knowledge of the mechanism of NP fragmentation is necessary for generation of a colloidal solution with NPs of predesigned properties. To investigate the mechanism of a laser-assisted NP fragmentation process, in this work, we perform a large-scale molecular dynamics (MD) modeling of FS laser interaction with colloidal solution of Si NPs. The obtained NPs are then characterized by their shape and morphological properties. The corresponding conclusion about the relative input of the properties of different laser-induced processes and materials to the mechanism of NP generation is drawn. |
| first_indexed | 2024-03-10T21:43:49Z |
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| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-10T21:43:49Z |
| publishDate | 2023-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-8e6e5e2cce5e4d64bde54365ae91365a2023-11-19T14:26:55ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672023-09-0124191446110.3390/ijms241914461Molecular Dynamics Modeling of Pulsed Laser Fragmentation of Solid and Porous Si Nanoparticles in Liquid MediaIrina A. Kutlubulatova0Maria S. Grigoryeva1Veronika A. Dimitreva2Stanislav Yu. Lukashenko3Andrey P. Kanavin4Viktor Yu. Timoshenko5Dmitry S. Ivanov6P. N. Lebedev Physical Institute of Russian Academy of Sciences, Leninskiy Prospekt, 53, 119991 Moscow, RussiaP. N. Lebedev Physical Institute of Russian Academy of Sciences, Leninskiy Prospekt, 53, 119991 Moscow, RussiaInstitute of Engineering Physics for Biomedicine (PhysBio), Moscow Engineering Physics Institute (MEPhI), 115409 Moscow, RussiaP. N. Lebedev Physical Institute of Russian Academy of Sciences, Leninskiy Prospekt, 53, 119991 Moscow, RussiaP. N. Lebedev Physical Institute of Russian Academy of Sciences, Leninskiy Prospekt, 53, 119991 Moscow, RussiaP. N. Lebedev Physical Institute of Russian Academy of Sciences, Leninskiy Prospekt, 53, 119991 Moscow, RussiaP. N. Lebedev Physical Institute of Russian Academy of Sciences, Leninskiy Prospekt, 53, 119991 Moscow, RussiaThe production of non-toxic and homogeneous colloidal solutions of nanoparticles (NPs) for biomedical applications is of extreme importance nowadays. Among the various methods for generation of NPs, pulsed laser ablation in liquids (PLAL) has proven itself as a powerful and efficient tool in biomedical fields, allowing chemically pure silicon nanoparticles to be obtained. For example, laser-synthesized silicon nanoparticles (Si NPs) are widely used as contrast agents for bio visualization, as effective sensitizers of radiofrequency hyperthermia for cancer theranostics, in photodynamic therapy, as carriers of therapeutic radionuclides in nuclear nanomedicine, etc. Due to a number of complex and interrelated processes involved in the laser ablation phenomenon, however, the final characteristics of the resulting particles are difficult to control, and the obtained colloidal solutions frequently have broad and multimodal size distribution. Therefore, the subsequent fragmentation of the obtained NPs in the colloidal solutions due to pulsed laser irradiation can be utilized. The resulting NPs’ characteristics, however, depend on the parameters of laser irradiation as well as on the irradiated material and surrounding media properties. Thus, reliable knowledge of the mechanism of NP fragmentation is necessary for generation of a colloidal solution with NPs of predesigned properties. To investigate the mechanism of a laser-assisted NP fragmentation process, in this work, we perform a large-scale molecular dynamics (MD) modeling of FS laser interaction with colloidal solution of Si NPs. The obtained NPs are then characterized by their shape and morphological properties. The corresponding conclusion about the relative input of the properties of different laser-induced processes and materials to the mechanism of NP generation is drawn.https://www.mdpi.com/1422-0067/24/19/14461molecular dynamicsmodelingultrashort laser pulsesfragmentationnanoparticlesablation in liquids |
| spellingShingle | Irina A. Kutlubulatova Maria S. Grigoryeva Veronika A. Dimitreva Stanislav Yu. Lukashenko Andrey P. Kanavin Viktor Yu. Timoshenko Dmitry S. Ivanov Molecular Dynamics Modeling of Pulsed Laser Fragmentation of Solid and Porous Si Nanoparticles in Liquid Media International Journal of Molecular Sciences molecular dynamics modeling ultrashort laser pulses fragmentation nanoparticles ablation in liquids |
| title | Molecular Dynamics Modeling of Pulsed Laser Fragmentation of Solid and Porous Si Nanoparticles in Liquid Media |
| title_full | Molecular Dynamics Modeling of Pulsed Laser Fragmentation of Solid and Porous Si Nanoparticles in Liquid Media |
| title_fullStr | Molecular Dynamics Modeling of Pulsed Laser Fragmentation of Solid and Porous Si Nanoparticles in Liquid Media |
| title_full_unstemmed | Molecular Dynamics Modeling of Pulsed Laser Fragmentation of Solid and Porous Si Nanoparticles in Liquid Media |
| title_short | Molecular Dynamics Modeling of Pulsed Laser Fragmentation of Solid and Porous Si Nanoparticles in Liquid Media |
| title_sort | molecular dynamics modeling of pulsed laser fragmentation of solid and porous si nanoparticles in liquid media |
| topic | molecular dynamics modeling ultrashort laser pulses fragmentation nanoparticles ablation in liquids |
| url | https://www.mdpi.com/1422-0067/24/19/14461 |
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