Contact electrification through interfacial charge transfer: a mechanistic viewpoint on solid–liquid interfaces

Panda, Pritam Kumar; Singh, Deobrat; Köhler, Mateus H.; Vargas, Douglas Duarte de; Wang, Zhong Lin; Ahuja, Rajeev

doi:10.1039/d1na00467k

Cited by 8 publications

(5 citation statements)

References 35 publications

(53 reference statements)

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“…The impact of surface chemistry and surface contamination on effective WF are of great interest in other fields. , Humidity is known to significantly affect the charging process . Atomistic studies on surface water in the context of triboelectric charging will typically use either a film-based , or molecule-based , approach. A film-based approach models multiple layers on the surface, which is arguably more analogous to a real surface; however, it adds significant complexity to the calculation.…”

Section: Resultsmentioning

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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Section: Resultsmentioning

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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show abstract

“…Such a phenomenon is only observed in acid, alkali, and salt solutions, while not in deionized water. The review therefore concludes that if there are a small number of free ions transferred in solutions, it promotes the S–L triboelectrification; if the ion concentration is too large, ions are attached onto the triboelectric layer, inducing the shielding effect that hinders charge transfer 17 – 19 . In addition, electrical signals in pure water are better than those in tap water and NaCl solution.…”

Section: Power Generation Efficiency Influencing Factorsmentioning

confidence: 99%

“…The viscous surface was studied through molecular dynamics simulation from a microscopic perspective. For example, researchers 19 simulated influences on the charge transfer mechanism of the dielectric layer with different ion types and concentrations via molecular dynamics simulation. The electrostatic field in the entire operation process was also investigated.…”

Section: Future Research Directionsmentioning

confidence: 99%

Recent advances in solid–liquid triboelectric nanogenerator technologies, affecting factors, and applications

Yuan,

Guo

2024

Sci Rep

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Converting dispersed mechanical energy into electrical energy can effectively improve the global energy shortage problem. The dispersed mechanical energy generated by liquid flow has a good application prospect as one of the most widely used renewable energy sources. Solid–liquid triboelectric nanogenerator (S–L TENG) is an inspiring device that can convert dispersed mechanical energy of liquids into electrical energy. In order to promote the design and applications of S–L TENG, it is of vital importance to understand the underlying mechanisms of energy conversion and electrical energy output affecters. The current research mainly focuses on the selection of materials, structural characteristics, the liquid droplet type, and the working environment parameters, so as to obtain different power output and meet the power supply needs of diversified scenarios. There are also studies to construct a theoretical model of S–L TENG potential distribution mechanism through COMSOL software, as well as to obtain the adsorption status of different kinds of ions with functional groups on the surface of friction power generation layer through molecular dynamics simulation. In this review, we summarize the main factors affecting the power output from four perspectives: working environment, friction power generation layer, conductive part, and substrate shape. Also summarized are the latest applications of S–L TENG in energy capture, wearable devices, and medical applications. Ultimately, this review suggests the research directions that S–L TENG should focus on in the future to enhance electrical energy output, as well as to expand the diversity of application scenarios.

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“…In this regard, computational studies have provided a fundamental microscopic perspective into adsorption processes at the solid–liquid interface. Several molecular dynamics (MD) and first-principles DFT-based simulations have been employed to elucidate adsorption phenomena in nanomaterials with tremendous success. − The open questions regarding the phosphate adsorption mechanisms in graphene-based nanomembranes represent a considerable opportunity for MD and hybrid Ab Initio MD (AIMD) simulations that will be further explored in this contribution.…”

Section: Introductionmentioning

confidence: 99%

Unraveling the Phosphorus Adsorption Mechanisms in Three-dimensional Reduced Graphene Oxide Materials

Côrtes,

Bitencourt Leão,

Reis

et al. 2024

Langmuir

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To prevent eutrophication, controlling the phosphate concentration levels is one of the most important issues in surface water management. One of the most utilized methods is phosphate adsorption. However, its application faces a bottleneck due to the unclear understanding of adsorption and interaction mechanisms. The present work unlocks the phosphorus adsorption mechanisms in three-dimensional reduced graphene oxide with different reduction levels and pore sizes to remove phosphate from water using experiments and multiscale simulations. Experiments were performed to evaluate the influence of pH, ionic strength, and temperature on the adsorption. Molecular Dynamics and Ab Initio simulations evaluated the influence of the pore size and oxidation degrees of the materials. We show that the adsorption capacity of the materials increases with increasing pH and ionic strength and decreasing temperature. It is observed that the more oxidized the material and the less compact the structure, the better the adsorption. These results are theoretically explained in terms of the interaction of functional groups and the clustering of phosphate ions, which results in better adsorption in materials with larger pores. The underlying mechanisms for the 3D-reduced graphene oxide performance were confirmed by spectroscopy analysis. All the results show that 3D-reduced graphene oxide can sorb phosphate in different complex water remediation systems with characteristics that can be modulated by changing the material synthesis method.

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Contact electrification through interfacial charge transfer: a mechanistic viewpoint on solid–liquid interfaces

Abstract: Contact Electrification (Triboelectrification) has been a long-standing phenomenon for 2600 years. The scientific understanding of contact electrification (triboelectrification) remains un-unified as the term itself implies complex phenomena involving mechanical contact/sliding...

Cited by 8 publications

References 35 publications

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

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

Recent advances in solid–liquid triboelectric nanogenerator technologies, affecting factors, and applications

Unraveling the Phosphorus Adsorption Mechanisms in Three-dimensional Reduced Graphene Oxide Materials

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