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Volume 110
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Zhou, D., & Xiao, J. (2026). 3D coarse-grained lattice Monte Carlo simulation of particle formation from droplet drying. Particuology, 110, 154-164. https://doi.org/10.1016/j.partic.2026.01.015
3D coarse-grained lattice Monte Carlo simulation of particle formation from droplet drying
Dongya Zhou, Jie Xiao *
Particle Engineering Laboratory (China Petroleum and Chemical Industry Federation), School of Chemical and Environmental Engineering, College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou, 215123, China
10.1016/j.partic.2026.01.015
Volume 110, March 2026, Pages 154-164
Received 25 July 2025, Revised 8 January 2026, Accepted 16 January 2026, Available online 22 January 2026, Version of Record 30 January 2026.
E-mail: jie.xiao@suda.edu.cn
Highlights

• Developed a coarse-grained lattice Monte Carlo model for droplet drying.

• Tracked evaporation-induced self-assembling of solute beads during drying.

• Explored formation mechanisms of internal cavities within the dried particle.


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.

Graphical abstract
Keywords
Droplet drying mechanism; Cavity formation; Lattice Monte Carlo; Evaporation induced self-assembly
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