TY - JOUR
T1 - Numerical simulation of dispersion and aggregation behavior of surface-modified nanoparticles in organic solvents
AU - Usune, Shin
AU - Ando, Munehiro
AU - Kubo, Masaki
AU - Tsukada, Takao
AU - Sugioka, Ken Ichi
AU - Koike, Osamu
AU - Tatsumi, Rei
AU - Fujita, Masahiro
AU - Takami, Seiichi
AU - Adschiri, Tadafumi
PY - 2018
Y1 - 2018
N2 - The dispersion and aggregation behavior of surface-modified nanoparticles in organic solvents is investigated by numerical simulations based on the discrete element method. In the simulation model, the van der Waals attractive force, the force based on the mixing energy between the surface modifier and solvent, and the elastic repulsion force by surface modifiers are considered as the interactions between two nanoparticles, in addition to the contact force, hydrodynamic drag force, and Brownian random force. The effects of the surface modifier, the solvent, and the volume fraction of nanoparticles on the dispersion and aggregation behavior are investigated. Decanoic acid-modified nanoparticles are well dispersed in cyclohexane because of the high affinity of decanoic acid with cyclohexane, but aggregate in toluene because of their low affinity with toluene. Oleic acid-modified nanoparticles are dispersed in toluene because of their high affinity with toluene. Furthermore, a phase diagram indicating the dispersion and aggregation behavior of surface-modified nanoparticles in toluene is projected onto the plane of the volume fraction of nanoparticles versus the interaction parameter between the surface modifier and solvent.
AB - The dispersion and aggregation behavior of surface-modified nanoparticles in organic solvents is investigated by numerical simulations based on the discrete element method. In the simulation model, the van der Waals attractive force, the force based on the mixing energy between the surface modifier and solvent, and the elastic repulsion force by surface modifiers are considered as the interactions between two nanoparticles, in addition to the contact force, hydrodynamic drag force, and Brownian random force. The effects of the surface modifier, the solvent, and the volume fraction of nanoparticles on the dispersion and aggregation behavior are investigated. Decanoic acid-modified nanoparticles are well dispersed in cyclohexane because of the high affinity of decanoic acid with cyclohexane, but aggregate in toluene because of their low affinity with toluene. Oleic acid-modified nanoparticles are dispersed in toluene because of their high affinity with toluene. Furthermore, a phase diagram indicating the dispersion and aggregation behavior of surface-modified nanoparticles in toluene is projected onto the plane of the volume fraction of nanoparticles versus the interaction parameter between the surface modifier and solvent.
KW - Discrete Element Method
KW - Dispersion
KW - Modifier
KW - Nanoparticles
KW - Numerical Simulation
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U2 - 10.1252/jcej.17we197
DO - 10.1252/jcej.17we197
M3 - Article
AN - SCOPUS:85049220094
VL - 51
SP - 492
EP - 500
JO - Journal of Chemical Engineering of Japan
JF - Journal of Chemical Engineering of Japan
SN - 0021-9592
IS - 6
ER -