Coelho Esequias, de Andrade Douglas Xavier, de Almeida Agnaldo Rosa, Colherinhas Guilherme
Instituto de Física, Universidade Federal de Goiás, 74690-900 Goiânia, Goiás, Brazil.
Instituto Federal de Educação, Ciência e Tecnologia de Goiás, 74968-755 Aparecida de Goiânia, Goiás, Brazil.
ACS Omega. 2025 May 14;10(20):20610-20622. doi: 10.1021/acsomega.5c01441. eCollection 2025 May 27.
This study presents a detailed analysis of the interactions between positively charged gold nanoparticles Au(SRNH ) and chloride ions (Cl) in aqueous solution, using molecular dynamics simulations. Four systems with varying amounts of chloride ions were investigated: 60 Cl, 120 Cl, 180 Cl, and 240 Cl, alongside varying quantities of nanoparticles. The focus of this research is to elucidate the energies involved, hydrogen bonding patterns, and radial distribution of ions around the gold nanoparticles, providing a fundamental basis for evaluating the potential applications of these systems in disease treatment. The results reveal significant differences in the Coulomb and van der Waals interaction energies between nanoparticles and ions, as well as between nanoparticles and water molecules. Furthermore, this study highlights the patterns and lifetimes of hydrogen bonds between nanoparticles and water molecules, along with the mobility of system components in solution. These findings have important implications for potential applications in bionanotechnology, offering a deeper understanding of the interactions between ions and gold-based nanoparticles.
本研究采用分子动力学模拟方法，对水溶液中带正电的金纳米颗粒Au(SRNH )与氯离子(Cl)之间的相互作用进行了详细分析。研究了四个含有不同数量氯离子的体系：60个Cl、120个Cl、180个Cl和240个Cl，以及不同数量的纳米颗粒。本研究的重点是阐明所涉及的能量、氢键模式以及金纳米颗粒周围离子的径向分布，为评估这些体系在疾病治疗中的潜在应用提供基础。结果表明，纳米颗粒与离子之间以及纳米颗粒与水分子之间的库仑相互作用能和范德华相互作用能存在显著差异。此外，本研究还突出了纳米颗粒与水分子之间氢键的模式和寿命，以及溶液中体系组分的迁移率。这些发现对生物纳米技术的潜在应用具有重要意义，有助于更深入地理解离子与金基纳米颗粒之间的相互作用。
