Numerical Methods and Mechanistic Models

Report on Current Developments in the Research Area

General Direction of the Field

The recent advancements in the research area are characterized by a significant shift towards the development and application of innovative numerical methods and mechanistic models across various domains, including fluid dynamics, granular materials, and pharmaceutical manufacturing. The focus is on enhancing the accuracy, efficiency, and applicability of these methods to complex, real-world problems.

In the realm of fluid dynamics, there is a growing emphasis on Eulerian and Lagrangian approaches that leverage flow maps to simulate complex vortical motions and particle-laden flows. These methods are not only advancing the understanding of fluid behavior but also extending the applicability of flow-map techniques to include dissipative forces like viscosity and drag, which were previously challenging to model accurately. The integration of vorticity and particle systems with flow maps is particularly noteworthy, as it promises to improve numerical stability and physical interpretability in simulations.

Granular materials research is also seeing a surge in multi-scale analysis, with a focus on understanding the mechanical and kinematic properties of these materials through the study of force networks and their evolution under external loads. The development of nested tracking frameworks for analyzing cycles in force networks at various scales is a significant advancement, providing deeper insights into the behavior of granular systems.

In pharmaceutical manufacturing, there is a notable push towards continuous processes, particularly in lyophilization (freeze-drying). The introduction of mechanistic models for continuous lyophilization represents a major step forward, enabling the optimization of critical process parameters such as product temperature, ice/water fraction, and sublimation front position. These models are poised to revolutionize the industry by facilitating the transition from batch to continuous manufacturing, thereby enhancing the stability and efficiency of drug production.

Noteworthy Papers

  1. An Eulerian Vortex Method on Flow Maps: This paper introduces a novel Eulerian vortex method that leverages flow maps for high-fidelity simulations of incompressible fluids, particularly emphasizing vorticity for improved numerical stability and physical interpretability.

  2. Particle-Laden Fluid on Flow Maps: This work proposes a groundbreaking framework for simulating particle-laden flows using particle flow maps, addressing the limitations of existing techniques by incorporating viscosity and drag forces accurately.

  3. Mechanistic Modeling of Continuous Lyophilization for Pharmaceutical Manufacturing: This paper presents the first comprehensive mechanistic model for continuous lyophilization, offering a solid foundation for the design and optimization of future processes in pharmaceutical manufacturing.

Sources

A semi-Lagrangian method for the direct numerical simulation of crystallization and precipitation at the pore scale

Multi-scale Cycle Tracking in Dynamic Planar Graphs

An Eulerian Vortex Method on Flow Maps

Particle-Laden Fluid on Flow Maps

Mechanistic Modeling of Continuous Lyophilization for Pharmaceutical Manufacturing