TY - JOUR
T1 - Investigation of nanoparticle agglomerates properties using Monte Carlo simulations
AU - Deng, Xiaoliang
AU - Huang, Zhonghui
AU - Wang, Wenqiang
AU - Davé, Rajesh N.
N1 - Publisher Copyright: © 2016 The Society of Powder Technology Japan
PY - 2016/9/1
Y1 - 2016/9/1
N2 - By accounting for realistic interparticle interaction energy of fine dry nanoparticles, an off-lattice Monte Carlo (MC) simulation approach is used to gain insight into such properties of agglomerates of nanoparticles with primary sizes ranging from 10 nm to 100 nm. This novel numerical approach allows for assessment of the mechanical properties and morphological features of the agglomerates. An interesting outcome is that the fractal dimension depends on the material properties represented via interaction energy. The agglomerate porosity increases with increasing agglomerate mass and may approach unity. With increasing Hamaker constant and fixed particle size, the agglomerates are characterized by a lower fractal dimension, higher packing porosity, higher mechanical strength, larger agglomeration size, and lower crystalline fraction. For a fixed Hamaker constant, agglomerates of the smaller primary particles exhibit a more compact packing structure, higher mechanical strength, smaller agglomerate size, and higher crystalline fraction. The local structure analysis indicates that for a fixed Hamaker constant, there are more particles in crystalline structure within the agglomerates constituted by the smaller primary particles. Likewise, for a fixed primary particle size, a lower Hamaker constant allows particles to configure into more stable agglomerate structures, thus providing useful insights into agglomerate morphology.
AB - By accounting for realistic interparticle interaction energy of fine dry nanoparticles, an off-lattice Monte Carlo (MC) simulation approach is used to gain insight into such properties of agglomerates of nanoparticles with primary sizes ranging from 10 nm to 100 nm. This novel numerical approach allows for assessment of the mechanical properties and morphological features of the agglomerates. An interesting outcome is that the fractal dimension depends on the material properties represented via interaction energy. The agglomerate porosity increases with increasing agglomerate mass and may approach unity. With increasing Hamaker constant and fixed particle size, the agglomerates are characterized by a lower fractal dimension, higher packing porosity, higher mechanical strength, larger agglomeration size, and lower crystalline fraction. For a fixed Hamaker constant, agglomerates of the smaller primary particles exhibit a more compact packing structure, higher mechanical strength, smaller agglomerate size, and higher crystalline fraction. The local structure analysis indicates that for a fixed Hamaker constant, there are more particles in crystalline structure within the agglomerates constituted by the smaller primary particles. Likewise, for a fixed primary particle size, a lower Hamaker constant allows particles to configure into more stable agglomerate structures, thus providing useful insights into agglomerate morphology.
KW - Mechanical properties
KW - Monte Carlo simulation (MC)
KW - Morphological properties
KW - Nanoparticle agglomerate
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U2 - 10.1016/j.apt.2016.06.029
DO - 10.1016/j.apt.2016.06.029
M3 - Article
SN - 0921-8831
VL - 27
SP - 1971
EP - 1979
JO - Advanced Powder Technology
JF - Advanced Powder Technology
IS - 5
ER -