Dissolution characteristics of solutes with different shapes using the moving particle semi-implicit method

Zhang, Kai; Zhou, Ziqi; Han, Peidong; Sun, Zhongguo; Xi, Guang

doi:10.1063/5.0120966

Cited by 3 publications

(1 citation statement)

References 46 publications

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“…However, there have been attempts to include the shape factor in the dissolution equations [ 42 , 43 , 44 ]. There are also reports on more complicated computational methods to estimate the dissolution of particles with irregular shapes, such as the computational fluid dynamics-direct numerical simulation method (CFD-DNS) [ 45 ] or the moving particle semi-implicit (MPS) method [ 46 ]. In addition, the particle shape can change over time.…”

Section: Interpretation Of Oral Drug Dissolution Permeation and Absor...mentioning

confidence: 99%

Model-Informed Drug Development: In Silico Assessment of Drug Bioperformance following Oral and Percutaneous Administration

Djuris,

Cvijic,

Djekic

2024

Pharmaceuticals

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The pharmaceutical industry has faced significant changes in recent years, primarily influenced by regulatory standards, market competition, and the need to accelerate drug development. Model-informed drug development (MIDD) leverages quantitative computational models to facilitate decision-making processes. This approach sheds light on the complex interplay between the influence of a drug’s performance and the resulting clinical outcomes. This comprehensive review aims to explain the mechanisms that control the dissolution and/or release of drugs and their subsequent permeation through biological membranes. Furthermore, the importance of simulating these processes through a variety of in silico models is emphasized. Advanced compartmental absorption models provide an analytical framework to understand the kinetics of transit, dissolution, and absorption associated with orally administered drugs. In contrast, for topical and transdermal drug delivery systems, the prediction of drug permeation is predominantly based on quantitative structure–permeation relationships and molecular dynamics simulations. This review describes a variety of modeling strategies, ranging from mechanistic to empirical equations, and highlights the growing importance of state-of-the-art tools such as artificial intelligence, as well as advanced imaging and spectroscopic techniques.

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Section: Interpretation Of Oral Drug Dissolution Permeation and Absor...mentioning

confidence: 99%

Model-Informed Drug Development: In Silico Assessment of Drug Bioperformance following Oral and Percutaneous Administration

Djuris,

Cvijic,

Djekic

2024

Pharmaceuticals

View full text Add to dashboard Cite

show abstract

Investigation on algorithms for simulating large deformation and impact loads

Zhang,

Tao,

Zheng

et al. 2024

Physics of Fluids

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It is a challenge to simulate the hydrodynamic problems covering the large deformation of the free surface arising in severe circumstances with intense flow. This paper investigates algorithms based on the moving particle semi-implicit method for simulating large deformation and impact loads. The algorithm discretizes the fluid domain into a series of particles, each representing a part of the fluid. The pressure field calculation is implicit, and the velocity field calculation is explicit. Three models, including the gradient model, source term, and free-surface detection, have been improved and compared to determine which improvement is the best to enhance the accuracy and stability. The enhanced pressure gradient guarantees that momentum conservation can be satisfied. Particle density and velocity divergence are incompressible conditions combined in the mixed source term approach. The arc approach is used in the free-surface judging process. The results show that the combination of three models is the most effective in exploring the problems of hydrodynamic pressure and dam break. The issue of liquid sloshing including roll and sway investigates the effect of the initial distance and time step. It is found that the simulation accuracy of impact pressure can be increased as the initial distance and the time step decrease. Finally, the free surface breaking and liquid splashing phenomena are easily observed, and the method can accurately simulate the massive deformation of the free surface. These findings are helpful for hazard assessments of the various fluid mechanics-related problems.

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A general particle modeling method for complex geometries

Kang,

Sun,

Zhou

et al. 2024

Physics of Fluids

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Particle modeling for complex geometries is a challenge for the wide application of particle methods in engineering fields. The traditional modeling method with Cartesian coordinates faces difficulties in accurately representing boundary shapes and would lose flow details near the slender structure. The modeling method with the signed distance field (SDF) and particle shifting technique can obtain a uniform boundary-fitting particle distribution. However, the accuracy and efficiency of SDF construction, as well as the conservation of geometry volume after discretizing the model into particles, need to be further improved. In this paper, a general particle modeling method is proposed for arbitrary geometries. A double search technique is proposed to quickly construct the narrowband signed distance field (NSDF) near the geometry boundary. A scanning method is developed for the NSDF to determine the inner/outer relationship between the non-narrowband grids and the geometry. In addition, a volume compensation technique is proposed to ensure the volume conservation of the particle model. A modeling evaluation system is established, and three evaluation indicators are proposed to evaluate the quality of particle distribution and total volume conservation for particle models. Complex geometries such as the Stanford bunny, the Stanford dragon, and the centrifugal impeller are modeled to validate the accuracy and convergence of the proposed method. The results show that the proposed method can achieve a more uniform and accurate boundary-fitting particle distribution for complex geometries, and it can also effectively model tiny structures while significantly reducing total geometry volume error.

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Dissolution characteristics of solutes with different shapes using the moving particle semi-implicit method

Cited by 3 publications

References 46 publications

Model-Informed Drug Development: In Silico Assessment of Drug Bioperformance following Oral and Percutaneous Administration

Model-Informed Drug Development: In Silico Assessment of Drug Bioperformance following Oral and Percutaneous Administration

Investigation on algorithms for simulating large deformation and impact loads

A general particle modeling method for complex geometries

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