NiO–Ti nanocomposites for contact electrification and energy harvesting: experimental and DFT+<i>U</i> studies

Padhan, Aneeta Manjari; Hajra, Sugato; Kumar, Jagdish; Sahu, Manisha; Nayak, Sisir Kumar; Khanbaerh, Hamideh; Kim, Hoe Joon; Algarsamy, Perumal

doi:10.1039/d2se00246a

Cited by 3 publications

(1 citation statement)

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“…Furthermore, a significant amount of research is being devoted to the study of Tribo-Electric Nano-Generators (TENGs) , to optimize their design and predict their performance. This has contributed to an increase in the use of DFT to study triboelectrification. − …”

Section: Introductionmentioning

confidence: 99%

Prediction of the Effective Work Function of Aspirin and Paracetamol Crystals by Density Functional Theory─A First-Principles Study

Middleton,

Scott,

Storey

et al. 2023

Crystal Growth & Design

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Crystals of active pharmaceutical ingredients (API) are prone to triboelectric charging due to their dielectric nature. This characteristic, coupled with their typically low density and often large aspect ratio, poses significant challenges in the manufacturing process. The pharmaceutical industry frequently encounters issues during the secondary processing of APIs, such as particle adhesion to walls, clump formation, unreliable flow, and the need for careful handling to mitigate the risk of fire and explosions. These challenges are further intensified by the limited availability of powder quantities for testing, particularly in the early stages of drug development. Therefore, it is highly desirable to develop predictive tools that can assess the triboelectric propensity of APIs. In this study, Density Functional Theory calculations are employed to predict the effective work function of different facets of aspirin and paracetamol crystals, both in a vacuum and in the presence of water molecules on their surfaces. The calculations reveal significant variations in the work function across different facets and materials. Moreover, the adsorption of water molecules induces a shift in the work function. These findings underscore the considerable impact of distinct surface terminations and the presence of molecular water on the calculated effective work function of pharmaceuticals. Consequently, this approach offers a valuable predictive tool for determining the triboelectric propensity of APIs.

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