Atomic-level insights into the adsorption of various biopolymers on Fe3O4 nanoparticles: A molecular dynamics study

IF 1.7 4区医学 Q3 ENGINEERING, BIOMEDICAL

Medical Engineering & Physics Pub Date : 2025-02-08 DOI:10.1016/j.medengphy.2025.104301

Farzad Pashmforoush, Shahram Ajori

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Abstract

In this study, molecular dynamics simulations were implemented to investigate the atomic-level interactions of three different biopolymers (Gum Tragacanth, pectin, and carrageenan) on Fe₃O₄ nanoparticles. The main purpose was to achieve a deep understanding of the adsorption dynamics between these biopolymers and magnetic nanoparticle. In this respect, initially, the adsorption models were simulated under NVT conditions, and consequently, in-depth analyses of interaction energies, concentration profiles, and radial distribution functions were conducted. According to the obtained results, a strong adsorption of all three biopolymers on nanoparticles surface was observed, caused mainly by hydrogen bonds and van der Waals forces. However, Fe₃O₄/carrageenan demonstrated the strongest binding affinity among the biopolymer-nanoparticle pairs. This research provides critical atomic-level insights into biopolymer-nanoparticle interactions, bridging a significant knowledge gap and enhancing the understanding and potential application of Fe₃O₄-based materials in cutting-edge biomedical technologies.

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不同生物聚合物在Fe3O4纳米颗粒上的吸附：分子动力学研究

在本研究中，采用分子动力学模拟方法研究了三种不同的生物聚合物（胶黄胶、果胶和卡拉胶）在Fe3O4纳米颗粒上的原子水平相互作用。主要目的是为了深入了解这些生物聚合物与磁性纳米颗粒之间的吸附动力学。为此，首先在NVT条件下模拟了吸附模型，并对相互作用能、浓度分布和径向分布函数进行了深入分析。结果表明，三种生物聚合物在纳米颗粒表面都有很强的吸附作用，主要是由氢键和范德华力引起的。然而，Fe3O4/卡拉胶在生物聚合物-纳米颗粒对中表现出最强的结合亲和力。这项研究为生物聚合物-纳米颗粒相互作用提供了关键的原子水平见解，弥合了重大的知识鸿沟，增强了对fe3o4基材料在尖端生物医学技术中的理解和潜在应用。

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来源期刊

Medical Engineering & Physics 工程技术-工程：生物医学

CiteScore

4.30

自引率

4.50%

发文量

172

审稿时长

3.0 months

期刊介绍： Medical Engineering & Physics provides a forum for the publication of the latest developments in biomedical engineering, and reflects the essential multidisciplinary nature of the subject. The journal publishes in-depth critical reviews, scientific papers and technical notes. Our focus encompasses the application of the basic principles of physics and engineering to the development of medical devices and technology, with the ultimate aim of producing improvements in the quality of health care.Topics covered include biomechanics, biomaterials, mechanobiology, rehabilitation engineering, biomedical signal processing and medical device development. Medical Engineering & Physics aims to keep both engineers and clinicians abreast of the latest applications of technology to health care.