Abstract
Ultrasound is widely used as a noninvasive method in therapeutic and diagnostic applications. These can be further optimized by computational approaches, as they allow for controlled testing and rational optimization of the ultrasound parameters, such as frequency and amplitude. Usually, continuum numerical methods are used to simulate ultrasound propagating through different tissue types. In contrast, ultrasound simulations using particle description are less common, as the implementation is challenging. In this work, a dissipative particle dynamics model is used to perform ultrasound simulations in liquid water. The effects of frequency and thermostat parameters are studied and discussed. We show that frequency and thermostat parameters affect not only the attenuation but also the computed speed of sound. The present study paves the way for development and optimization of a virtual ultrasound machine for large-scale biomolecular simulations.
Highlights
Ultrasound consists of mechanical pressure waves, which can propagate through various media with frequencies above the upper limit of human hearing, that is, above 20 kHz.[1−4] Unlike light, which is scattered roughly within 1 mm of tissue, ultrasound penetrates centimeters deep while maintaining spatial and temporal coherence.[2,5] For this reason, ultrasound is used in many medical applications
Since our primary interest is the propagation of ultrasound waves we first determine the equation of state (EOS) and calculate the speed of sound for the simple point charge (SPC) and dissipative particle dynamics (DPD) water models from equilibrium simulations at different constant normal loads
We developed the particle-based virtual ultrasound machine and tested it in simulations of ultrasound waves in the THz range using DPD and atomistic water models
Summary
Ultrasound consists of mechanical pressure waves, which can propagate through various media with frequencies above the upper limit of (average) human hearing, that is, above 20 kHz.[1−4] Unlike light, which is scattered roughly within 1 mm of tissue, ultrasound penetrates centimeters deep while maintaining spatial and temporal coherence.[2,5] For this reason, ultrasound is used in many medical applications. Ultrasound is used in, for example, nanotechnology, sonochemistry,[6,7] food processing, industrial processes (e.g., welding), and nondestructive material investigation.[8,9] In medical applications, it is commonly used as a safe and noninvasive diagnostic (imaging) tool to diagnose many types of cancers, such as breast, stomach, and thyroid. It is employed in therapeutic applications in cases of joint inflammation, rheumatoid arthritis, mechanical tissue disruption, kidney stone comminution, bone healing, and as an alternative treatment to the surgical resection of tumors.[10−15]. These assumptions are typically oversimplistic and the computational cost is too high.[16−19] To this end, computationally more efficient methods incorporating heterogeneous tissue properties have been proposed.[18,20−26]
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