Modelling the effect of acoustic waves on the thermodynamics and kinetics of phase transformation in a solution: Including mass transportation.

Effects of acoustic waves on a phase transformation in a metastable phase were investigated in our previous work [S. R. Haqshenas, I. J. Ford, and N. Saffari, "Modelling the effect of acoustic waves on nucleation," J. Chem. Phys. 145, 024315 (2016)]. We developed a non-equimolar dividing surface cluster model and employed it to determine the thermodynamics and kinetics of crystallisation induced by an acoustic field in a mass-conserved system. In the present work, we developed a master equation based on a hybrid Szilard-Fokker-Planck model, which accounts for mass transportation due to acoustic waves. This model can determine the kinetics of nucleation and the early stage of growth of clusters including the Ostwald ripening phenomenon. It was solved numerically to calculate the kinetics of an isothermal sonocrystallisation process in a system with mass transportation. The simulation results show that the effect of mass transportation for different excitations depends on the waveform as well as the imposed boundary conditions and tends to be noticeable in the case of shock waves. The derivations are generic and can be used with any acoustic source and waveform.

Modelling the effect of acoustic waves on nucleation.

A phase transformation in a metastable phase can be affected when it is subjected to a high intensity ultrasound wave. In this study we determined the effect of oscillation in pressure and temperature on a phase transformation using the Gibbs droplet model in a generic format. The developed model is valid for both equilibrium and non-equilibrium clusters formed through a stationary or non-stationary process. We validated the underlying model by comparing the predicted kinetics of water droplet formation from the gas phase against experimental data in the absence of ultrasound. Our results demonstrated better agreement with experimental data in comparison with classical nucleation theory. Then, we determined the thermodynamics and kinetics of nucleation and the early stage of growth of clusters in an isothermal sonocrystallisation process. This new contribution shows that the effect of pressure on the kinetics of nucleation is cluster size-dependent in contrast to classical nucleation theory.

A fast full-wave solver for calculating ultrasound propagation in the body.

Therapeutic ultrasound is a promising non-invasive method for inducing various beneficial biological effects in the human body. In cancer treatment applications, high-power ultrasound is focused at a target tissue volume to ablate the malignant tumour. The success of the procedure depends on the ability to accurately focus ultrasound and destroy the target tissue volume through coagulative necrosis whilst preserving the surrounding healthy tissue. Patient-specific treatment planning strategies are therefore being developed to increase the efficacy of such therapies, while reducing any damage to healthy tissue. These strategies require to use high-performance computing methods to solve ultrasound wave propagation in the body quickly and accurately. For realistic clinical scenarios, all numerical methods which employ volumetric meshes require several hours or days to solve the full-wave propagation on a computer cluster. The boundary element method (BEM) is an efficient approach for modelling the wave field because only the boundaries of the hard and soft tissue regions require discretisation. This paper presents a multiple-domain BEM formulation with a novel preconditioner for solving the Helmholtz transmission problem (HTP). This new formulation is efficient at high-frequencies and where high-contrast materials are present. Numerical experiments are performed to solve the HTP in multiple domains comprising: (i) human ribs, an idealised abdominal fat layer and liver tissue, (ii) a human kidney with a perinephric fat layer, exposed to the acoustic field generated by a high-intensity focused ultrasound (HIFU) array transducer. The time required to solve the equations associated with these problems on a single workstation is of the order of minutes. These results demonstrate the great potential of this new BEM formulation for accurately and quickly solving ultrasound wave propagation problems in large anatomical domains which is essential for developing treatment planning strategies.