Density functional theory and molecular dynamics studies on electrical, mechanical, and thermal properties of TiO2 nanoparticles interacting with poly lactic-co-glycolic acid

Laudadio, Emiliano; Mohebbi, Elaheh; Pavoni, Eleonora; Minnelli, Cristina; Sabbatini, Simona; Stipa, Pierluigi

doi:10.1016/j.colsurfa.2023.131388

Cited by 6 publications

(2 citation statements)

References 46 publications

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“…The Brillouin zone was integrated with Blöchl corrections using a broadening width of 0.005 eV. 43,44 The van der Waals corrections were included by Grimme's DFT-D3 method, 45,46 in order to include the dispersion corrections.…”

Section: Methodsmentioning

confidence: 99%

Insights into the interfaces of VO₂(M) and VO₂(B) polymorphs with different substrates

Mohebbi,

Pavoni,

Pierantoni

et al. 2024

Mater. Adv.

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Section: Methodsmentioning

confidence: 99%

Insights into the interfaces of VO₂(M) and VO₂(B) polymorphs with different substrates

Mohebbi,

Pavoni,

Pierantoni

et al. 2024

Mater. Adv.

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“…The properties of nanocomposites are greatly influenced by both the dispersing In recent years, much attention has been paid to the preparation of organic/nanosized inorganic particles for different types of applications, especially in medicine and pharmacy [17]. The properties of nanocomposites are greatly influenced by both the dispersing degree of NPs in the base polymers and the interfacial adhesion between the inorganic and organic components [18]. ZnO has been already incorporated in a variety of different polymers such as poly (methyl methacrylate) [19], polystyrene [20], polyacrylonitrile [21], and polyurethane [22], and the results have shown that the prepared polymer/ZnO com-posites presented better performances compared to the polymers alone.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of Polylactic-co-Glycolic Acid on Zinc Oxide Systems: A Computational Approach to Describe Surface Phenomena

Mohebbi,

Pavoni,

Minnelli

et al. 2024

Nanomaterials

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Zinc oxide and polylactic-co-glycolic acid (ZnO-PLGA) nanocomposites are known to exhibit different biomedical applications and antibacterial activity, which could be beneficial for adding to wound dressings after different surgeries. However, possible cytotoxic effects along with various unexpected activities could reduce the use of these prominent systems. This is correlated to the property of ZnO, which exhibits different polymeric forms, in particular, wurtzite, zinc-blende, and rocksalt. In this study, we propose a computational approach based on the density functional theory to investigate the properties of ZnO-PLGA systems in detail. First, three different stable polymorphs of ZnO were considered. Subsequently, the abilities of each system to absorb the PLGA copolymer were thoroughly investigated, taking into account the modulation of electrical, optical, and mechanical properties. Significant differences between ZnO and PLGA systems have been found; in this study, we remark on the potential use of these models and the necessity to describe crucial surface aspects that might be challenging to observe with experimental approaches but which can modulate the performance of nanocomposites.

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Thermal lensing and photoacoustics as potential tools for nanomaterial characterization: a review

Swapna,

Sankararaman,

Korte

2024

J Mater Sci

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This comprehensive review highlights the versatile applications of photothermal techniques, particularly thermal lens spectrometry (TLS) and photoacoustic spectrometry (PAS), in the field of nanomaterials characterization. TLS is an effective technique in the trace detection of different compounds in liquid samples, photodegradation studies, and analysis of photocatalytic reaction rate, as well as the study of molecular dynamics, impacting both environmental and catalytical research. It enables the optimization of thermal diffusivity in soot nanofluids and offers insights into seed germination and plant yield enhancement in nanobiophotonics. The review also explores the thermal and elastic characterization of Fe2O3 polymorphs by photoacoustic spectroscopy (PAS). Investigating the metal mirror demonstrates PAS’s efficacy in determining its reflection coefficient and thermal diffusivity. ZnO nanoparticles’ strong absorption on diatomite surfaces is revealed through PAS, emphasizing their effectiveness in light absorption enhancement. Furthermore, PA techniques address working frequency limitations in studying silicon-based nanomaterials. Thus, thermal lens and photoacoustic spectroscopy assume pivotal roles in unveiling the nuanced attributes of various nanostructured materials, thereby propelling advancements in the realms of science and technology.

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Density functional theory and molecular dynamics studies on electrical, mechanical, and thermal properties of TiO2 nanoparticles interacting with poly lactic-co-glycolic acid

Cited by 6 publications

References 46 publications

Insights into the interfaces of VO₂(M) and VO₂(B) polymorphs with different substrates

Insights into the interfaces of VO₂(M) and VO₂(B) polymorphs with different substrates

Adsorption of Polylactic-co-Glycolic Acid on Zinc Oxide Systems: A Computational Approach to Describe Surface Phenomena

Thermal lensing and photoacoustics as potential tools for nanomaterial characterization: a review

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Density functional theory and molecular dynamics studies on electrical, mechanical, and thermal properties of TiO2 nanoparticles interacting with poly lactic-co-glycolic acid

Cited by 6 publications

References 46 publications

Insights into the interfaces of VO2(M) and VO2(B) polymorphs with different substrates

Insights into the interfaces of VO2(M) and VO2(B) polymorphs with different substrates

Adsorption of Polylactic-co-Glycolic Acid on Zinc Oxide Systems: A Computational Approach to Describe Surface Phenomena

Thermal lensing and photoacoustics as potential tools for nanomaterial characterization: a review

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Product

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Insights into the interfaces of VO₂(M) and VO₂(B) polymorphs with different substrates

Insights into the interfaces of VO₂(M) and VO₂(B) polymorphs with different substrates