Adsorption of acetylsalicylic acid on the aluminum nitride nanotube in both gas and solvent medium: a DFT study
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ORIGINAL PAPER
Adsorption of acetylsalicylic acid on the aluminum nitride nanotube in both gas and solvent medium: a DFT study Minzhi Xiao 1 & Peng Liu 2 Received: 3 May 2020 / Accepted: 9 August 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract The adsorption of acetylsalicylic acid (ASA) on the outer surfaces of a (1 , 1) aluminum nitride single-wall nanotube (AlNNT) was studied by quantum chemical study calculation. The adsorption energy of ASA on the AlNNT surface was calculated about − 15.62 kcal/mol. The more negative adsorption energy is ascribed to the electrostatic interaction of ASA with AlNNT. By absorbing the aspirin drug on the surface of AlNNT, the nanotube electrical conductivity has increased dramatically by about 21.75%, which can be used as a drug detection signal. Based on the polarizable continuum model (PCM) calculation, the AlNNT-ASA complex in water medium is more stable compared with that in the gas medium. Finally, our findings also revealed that the AlNNT would selectively identify the ASA molecule in the presence of environmental pollutants. Keywords Sensor . Aluminum nitride single-wall nanotube (AlNNT) . Acetylsalicylic acid . Adsorption energy
Introduction One of the most commonly used drugs to reduce/relieve aches and fevers in the world is acetylsalicylic acid (ASA), also named aspirin. Aspirin can be helpful in stroke, clot formation, and heart attack [1]. In addition, based on the ability aspirin to reduce platelet aggregation by suppressing prostaglandins, as a result, inhibition of thrombus formation occurred. Furthermore, in the literature the anti-cancer properties for aspirin [2] have been reported. Despite beneficial properties, improper use of aspirin may be related to some side effects. People with gastroenteric disorders including peptic ulcers and gastritis, before using aspirin, need medical advice, because aspirin may instigate stomach bleeding even in healthy individuals, especially when with alcohol. Based on the above mentioned, it is important to detect ASA
* Minzhi Xiao [email protected] 1
South China Institute of Environmental Sciences, MEE, Guangzhou 510530, Guangdong, China
2
School of Science & Engineering, Tulane University, New Orleans, LA 70118, USA
concentration in the human body. The aspirin adsorption on the different nanomaterials has been reported in the many papers [3, 4]. Owing to the surface or interfacial impact, quantum sized effects, and also outstanding electrical, mechanical, or optical properties, the nanomaterials have attracted far more interest from materials researchers during recent years [5]. While this area grows, different nanotubes, nanowires, nanosheets, and other forms of nanostructures are developing rapidly. Carbon nanotubes were first reported during studies in the early 1990s [6]. In addition to the structure of group IV elements, the nanomaterials of the III–V group had also been researched thoroughly and are still being investigated and explored [7–10]. Among these, the onedimensional nanostruc
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