Lah Maša, Ntarakas Nikolaos, Potisk Tilen, Papež Petra, Praprotnik Matej
Laboratory for Molecular Modeling, National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, Slovenia.
Department of Physics, Faculty of Mathematics and Physics, University of Ljubljana, Jadranska 19, SI-1000 Ljubljana, Slovenia.
J Chem Phys. 2025 Jan 14;162(2). doi: 10.1063/5.0238348.
Ultrasound can be used to manipulate protein function and activity, as well as for targeted drug delivery, making it a powerful diagnostic and therapeutic modality with wide applications in sonochemistry, nanotechnology, and engineering. However, a general particle-based approach to ultrasound modeling remains challenging due to the significant disparity between characteristic time scales governing ultrasound propagation. In this study, we use open-boundary molecular dynamics to simulate ultrasound waves in liquid water under ambient conditions by employing supramolecular water models, i.e., the Martini 3, dissipative particle dynamics, and many-body dissipative particle dynamics models. We demonstrate that our approach successfully reproduces the solution of the traveling wave equation and captures the velocity dispersion characteristic of high-frequency ultrasound waves.
超声波可用于操纵蛋白质的功能和活性，以及用于靶向药物递送，使其成为一种强大的诊断和治疗方式，在声化学、纳米技术和工程领域有广泛应用。然而，由于控制超声波传播的特征时间尺度之间存在显著差异，基于粒子的通用超声建模方法仍然具有挑战性。在本研究中，我们使用开放边界分子动力学，通过采用超分子水模型，即马蒂尼3模型、耗散粒子动力学模型和多体耗散粒子动力学模型，来模拟环境条件下液态水中的超声波。我们证明，我们的方法成功地再现了行波方程的解，并捕捉到了高频超声波的速度色散特性。
