Coarse-grained simulation of surface morphology formation for spray dried particles

doi:10.11949/j.issn.0438-1157.20181523

Abstract

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

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

CLC Number:

TQ 02

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.

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.

Figures/Tables 14

Fig.1 Coarse-grained Monte Carlo model

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

Fig.2 Surface morphology evolution during drying

Fig.3 Evolution of solvent residue and solid aggregation

Fig.4 Influence of solute size on surface morphology

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

Fig.6 Influence of solute concentration on surface morphology

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

Fig.8 Influence of solvent chemical potential on surface morphology

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

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

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

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

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

References 34

1	Maria I R . Microencapsulation by spray drying[J]. Drying Technology, 1998, 16(6): 1195-1236.
2	Kim E H J , Chen X D , Pearce D . Surface composition of industrial spray-dried milk powders(Ⅱ): Effects of spray drying conditions on the surface composition[J]. Journal of Food Engineering, 2009, 94(2): 169-181.
3	Liu W , Wu W D , Selomulya C , et al . Facile spray-drying assembly of uniform microencapsulates with tunable core-shell structures and release properties[J]. Langmuir: the ACS Journal of Surfaces and Colloids, 2011, 27(21): 12910-12915.
4	Waldron K , Wu W D , Wu Z , et al . Formation of monodisperse mesoporous silica microparticles via spray-drying[J]. Journal of Colloid and Interface Science, 2014, 418: 225-233.
5	Vehring R . Pharmaceutical particle engineering via spray drying[J]. Pharmaceutical Research, 2008, 25(5): 999-1022.
6	Vehring R , Foss W R , Lechuga-Ballesteros D . Particle formation in spray drying[J]. Journal of Aerosol Science, 2007, 38(7): 728-746.
7	Walton D E , Mumford C J . Spray dried products—characterization of particle morphology[J]. Chemical Engineering Research and Design, 1999, 77(1): 21-38.
8	Handscomb C S , Kraft M . Simulating the structural evolution of droplets following shell formation[J]. Chemical Engineering Science, 2010, 65(2): 713-725.
9	Nandiyanto A B D , Okuyama K . Progress in developing spray-drying methods for the production of controlled morphology particles: from the nanometer to submicrometer size ranges[J]. Advanced Powder Technology, 2011, 22(1): 1-19.
10	Chen X D , Sidhu H , Nelson M . On the addition of protein (casein) to aqueous lactose as a drying aid in spray drying—theoretical surface composition[J]. Drying Technology, 2013, 31(13/14): 1504-1512.
11	Balgis R , Ernawati L , Ogi T , et al . Controlled surface topography of nanostructured particles prepared by spray-drying process[J]. AIChE Journal, 2017, 63(5): 1503-1511.
12	Nuzzo M , Sloth J , Brandner B , et al . Confocal Raman microscopy for mapping phase segregation in individually dried particles composed of lactose and macromolecules[J]. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2015, 481: 229-236.
13	Chen X D , Sidhu H , Nelson M . Theoretical probing of the phenomenon of the formation of the outermost surface layer of a multi-component particle, and the surface chemical composition after the rapid removal of water in spray drying[J]. Chemical Engineering Science, 2011, 66(24): 6375-6384.
14	Zellmer S , Garnweitner G , Breinlinger T , et al . Hierarchical structure formation of nanoparticulate spray-dried composite aggregates[J]. ACS Nano, 2015, 9(11): 10749-10757.
15	Xiao J , Chen X D . Multiscale modeling for surface composition of spray-dried two-component powders[J]. AIChE Journal, 2014, 60(7): 2416-2427.
16	Patel K C , Chen X D . Prediction of spray-dried product quality using two simple drying kinetics models[J]. Journal of Food Process Engineering, 2005, 28(6): 567-594.
17	Jubaer H , Afshar S , Xiao J , et al . On the importance of droplet shrinkage in CFD-modeling of spray drying[J]. Drying Technology, 2017, 36(15): 1-17.
18	Adhikari B , Howes T , Bhandari B R .Use of solute fixed coordinate system and method of lines for prediction of drying kinetics and surface stickiness of single droplet during convective drying[J]. Chemical Engineering and Processing: Process Intensification, 2007, 46(5): 405-419.
19	Mezhericher M , Levy A , Borde I . Theoretical models of single droplet drying kinetics: a review[J]. Drying Technology, 2010, 28(2): 278-293.
20	Porowska A , Dosta M , Fries L , et al . Predicting the surface composition of a spray-dried particle by modelling component reorganization in a drying droplet[J]. Chemical Engineering Research and Design, 2016, 110: 131-140.
21	Handscomb C S , Kraft M , Bayly A E . A new model for the drying of droplets containing suspended solids[J]. Chemical Engineering Science, 2009, 64(4): 628-637.
22	Seydel P , Blömer J , Bertling J . Modeling particle formation at spray drying using population balances[J]. Drying Technology, 2006, 24(2): 137-146.
23	Wang S , Langrish T A G . A distributed parameter model for particles in the spray drying process[J]. Advanced Powder Technology, 2009, 20(3): 220-226.
24	Xiao J , Zhang H , Wu W D , et al . An improved calculation procedure on surface composition of spray-dried protein-sugar two-component systems[J]. Drying Technology, 2015, 33(7): 817-821.
25	Voronov R S , Papavassiliou D V , Lee L L . Boundary slip and wetting properties of interfaces: correlation of the contact angle with the slip length[J]. The Journal of Chemical Physics, 2006, 124(20): 204701.
26	Koishi T , Yasuoka K , Fujikawa S , et al . Coexistence and transition between Cassie and Wenzel state on pillared hydrophobic surface[J]. Proceedings of the National Academy of Sciences of the United States of America, 2009, 106(21): 8435-8440.
27	Hong S D , Ha M Y , Balachandar S . Static and dynamic contact angles of water droplet on a solid surface using molecular dynamics simulation[J]. Journal of Colloid and Interface Science, 2009, 339(1): 187-195.
28	Rabani E , Reichman D R , Geissler P L , et al . Drying-mediated self-assembly of nanoparticles[J]. Nature, 2003, 426(6964): 271-274.
29	Ge G , Brus L . Evidence for spinodal phase separation in two-dimensional nanocrystal self-assembly[J]. Journal of Physical Chemistry B, 2000, 104(41): 9573-9575.
30	Tang J , Ge G , Brus L E . Gas-liquid-solid phase transition model for two-dimensional nanocrystal self-assembly on graphite[J]. Journal of Physical Chemistry B, 2002, 106(22): 5653-5658.
31	Sztrum C G , Rabani E . Out-of-equilibrium self-assembly of binary mixtures of nanoparticles[J]. Advanced Materials, 2006, 18(5): 565-571.
32	Sztrum C G , Hod O , Rabani E . Self-assembly of nanoparticles in three-dimensions: formation of stalagmites[J]. The Journal of Physical Chemistry, B, 2005, 109(14): 6741-6747.
33	Stannard A . Dewetting-mediated pattern formation in nanoparticle assemblies[J]. Journal of Physics. Condensed Matter, 2011, 23(8): 083001.
34	Tagliabue A , Izzo L , Mella M . Out of equilibrium self-assembly of Janus nanoparticles: steering it from disordered amorphous to 2D patterned aggregates [J]. Langmuir, 2016, 32(48): 12934-12946.

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