近日，苏州大学肖杰团队研究了液滴干燥过程中颗粒形成的三维粗粒晶格蒙特卡罗模拟。这一研究成果于2026年1月22日发表在《颗粒学报》杂志上。

在药物与材料应用中，颗粒结构（尤其是内部的空腔或孔隙）直接影响其功能（如吸入粉末的递送效率），但这些结构的形成机制尚未被完全阐明。

研究组采用粗粒度晶格蒙特卡洛框架模拟蒸发驱动的颗粒形成过程，探究内部空腔的形成机制。该模型通过在三维晶格系统中动态追踪固体珠迁移与溶剂蒸发，系统研究了固体珠尺寸与空腔形成能力对结构形成的影响。结果表明，较小的固体珠或增强的空腔形成能力会改变均匀堆积状态，促进固体结构间出现空腔与孔隙。所开发的方法使研究组能够从微观三维视角理解液滴干燥动力学，并将工艺参数与所得颗粒内部结构进行定量关联，这对于药物递送等应用中的颗粒功能性能至关重要。

附：英文原文

Title: 3D coarse-grained lattice Monte Carlo simulation of particle formation from droplet drying

Author: Jie Xiao

Issue&Volume: 2026/01/22

Abstract: In pharmaceutical and material applications, the particle structure, especially cavities or gaps inside, directly influences particle function (e.g., delivery efficiency of inhalation powder), yet the formation mechanism of these structures has not been fully understood. This study employs a coarse-grained lattice Monte Carlo framework to simulate evaporation-driven particle formation, investigating the formation mechanism of internal cavities. By dynamically tracking solid bead migration and solvent evaporation in a 3D lattice system, the model systematically explores how solid bead size and cavity formation capacity influence structure formation. Results reveal that smaller solid beads or enhanced cavity formation capacity can alter uniform packing, promoting the appearance of cavities and gaps between solid structures. The developed methodology allows us to understand droplet drying dynamics from microscopic 3D perspective, correlating quantitatively process parameters with resulting particles’ internal structures, which is critical for particles’ functional performance in applications like drug delivery.

DOI: 10.1016/j.partic.2026.01.015

Source: https://www.sciencedirect.com/science/article/abs/pii/S1674200126000350