Simulation of the Diffusion Characteristics of Multifunctional Nanocarriers in Tumor Tissues Using Lattice Gas Automata and the Lattice Boltzmann Method.

Understanding the diffusion mechanisms of nanocarriers in tumor tissues is crucial for enhancing drug delivery to target areas. This study developed a simulation method combining lattice gas automata and the lattice Boltzmann method to explore the diffusion behaviors of ligand-coated nanoparticles (NPs) in the extracellular matrix (ECM) and tumor tissues under the influence of external fields. We propose mathematical models to describe how the movement of NPs is affected by thermomagnetic effects and by their interactions with ECM fiber walls and cells, and to calculate the flow field and temperature distribution in tumor tissues containing interstitial fluids. The results show that reduced tissue porosity and increased ECM fiber and cell densities hinder NP transport. Conversely, degrading ECM collagen fibers with thermal or other energy forms significantly improved NP diffusion in treated tissues. Modifying the surface zeta potential of NPs allowed for the regulation of NP adhesion to ECM fibers and cell membranes based on their charged components. However, altering the charge on the NP surface did not further enhance diffusion once a certain charge level was reached. Increased temperatures from NP heat generation under external fields improved interstitial fluid flow, thereby enhancing NP diffusion. Additionally, a static magnetic field gradient considerably increased the penetration depth of magnetic NPs in the direction of the field, with minimal effects on diffusion in other directions and, in some cases, reducing diffusion.