喷雾干燥颗粒表面形貌形成过程粗粒化模拟

doi:10.11949/j.issn.0438-1157.20181523

摘要/Abstract

摘要：

喷雾干燥制粒有着广泛的应用。颗粒表面形貌的调控对提升颗粒品质起到至关重要的作用。本研究旨在建立分子尺度粗粒化模型，描述蒸发诱导下溶质的自组装行为，预测不同干燥条件下表面形貌的演变过程。文中建立的粗粒化网格Monte Carlo模型可以处理球形固体溶质，并充分考虑各物质之间相互作用及相变过程。开发的分析方法可以定量蒸发过程中液体残留率、颗粒分布与组装形貌。通过初步的二维系统模拟可以发现，溶剂不断蒸发过程中溶质逐渐移动，形成各种自组装结构。溶剂化学势越小，液体残留率越低。随着初始溶质浓度升高，最终溶质组装形貌从点状变为网状结构。不同的物质间相互作用也会导致紧密或松散的溶质分布。

关键词: Monte Carlo模拟, 粉体, 喷雾干燥, 表面形貌, 蒸发, 自组装

Abstract:

Spray drying for powder production has a wide range of applications. On-aim control of surface morphology of spray dried particles is critical for achieving improved powder quality. This work aims at a molecular scale coarse-grained model that can characterize evaporation induced self-assembly of solute during the drying process. Thus, surface morphology evolution under different drying conditions can be predicted. The lattice Monte Carlo model developed in this work can take care of spherical shaped solute molecules and comprehensive interactions between species in the system. The analysis method is capable of quantifying solvent residue and solute distribution as well as its assembly structure. The simulations carried out in 2D show that different assembly structures can be formed under investigated conditions. The decrease of solvent chemical potential energy leads to the decreased solvent residual ratio. With the increase of initial solute concentration, the final assembly pattern changes from disk-shape to net-shape. Furthermore, assembly patterns can be tailored through manipulating interactions between species in the system.

Key words: Monte Carlo simulation, powders, spray drying, surface morphology, evaporation, self-assembly

中图分类号:

TQ 02

尚良超, 陈晓东, 肖杰. 喷雾干燥颗粒表面形貌形成过程粗粒化模拟[J]. 化工学报, 2019, 70(6): 2153-2163.

Liangchao SHANG, Xiao Dong CHEN, Jie XIAO. Coarse-grained simulation of surface morphology formation for spray dried particles[J]. CIESC Journal, 2019, 70(6): 2153-2163.

图/表 14

图1 粗粒化Monte Carlo模型

Fig.1 Coarse-grained Monte Carlo model

表1 不同干燥条件下的模型参数

Table 1 Model parameters under different drying conditions

Case	D	C	μ ₁ /k _B T	ε _2,1 /k _B T	ε _2,2 /k _B T
base case	19	40%	?4.2	3	3.5
1	9	40%	?4.2	3	3.5
2	29	40%	?4.2	3	3.5
3	39	40%	?4.2	3	3.5
4	19	10%	?4.2	3	3.5
5	19	20%	?4.2	3	3.5
6	19	30%	?4.2	3	3.5
7	19	40%	?4.1	3	3.5
8	19	40%	?4.3	3	3.5
9	19	40%	?4.4	3	3.5
10	19	40%	?4.2	1	3.5
11	19	40%	?4.2	2	3.5
12	19	40%	?4.2	4	3.5
13	19	40%	?4.2	3	2.5
14	19	40%	?4.2	3	3
15	19	40%	?4.2	3	4

图2 表面形貌随蒸发过程的演变

Fig.2 Surface morphology evolution during drying

图3 液体蒸发与固体聚集状态随时间的演变

Fig.3 Evolution of solvent residue and solid aggregation

图4 固体大小对表面形貌的影响

Fig.4 Influence of solute size on surface morphology

图5 固体大小对蒸发、固体聚集的影响

Fig.5 Influence of solute size on evaporation and solute aggregation

图6 固体浓度对表面形貌的影响

Fig.6 Influence of solute concentration on surface morphology

图7 固体浓度对蒸发、固体聚集的影响

Fig.7 Influence of solute concentration on evaporation and solute aggregation

图8 液体化学势对表面形貌的影响

Fig.8 Influence of solvent chemical potential on surface morphology

图9 液体化学势对蒸发、固体聚集的影响

Fig.9 Influence of solvent chemical potential on evaporation and solute aggregation

图10 固-液相互作用对表面形貌的影响

Fig.10 Influence of solid-liquid interaction on surface morphology

图11 固-液相互作用对蒸发、固体聚集的影响

Fig.11 Influence of solid-liquid interaction on evaporation and solute aggregation

图12 固-固相互作用对表面形貌的影响

Fig.12 Influence of solid-solid interaction on surface morphology

图13 固-固相互作用对蒸发、固体聚集的影响

Fig.13 Influence of solid-solid interaction on evaporation and solute aggregation

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