Research Papers: Heat and Mass Transfer

Nanoparticle Aggregation in Ionic Solutions and Its Effect on Nanoparticle Translocation Across the Cell Membrane

[+] Author and Article Information
Kai Yue

School of Energy and
Environmental Engineering,
University of Science and Technology Beijing,
Beijing 10083, China
e-mail: yuekai@ustb.edu.cn

Jue Tang

School of Energy and
Environmental Engineering,
University of Science and Technology Beijing,
Beijing 10083, China
e-mail: tj_tangjue@163.com

Hongzheng Tan, Xiaoxing Lv, Xinxin Zhang

School of Energy and
Environmental Engineering,
University of Science and Technology Beijing,
Beijing 10083, China

1Corresponding author.

Presented at the 5th ASME 2016 Micro/Nanoscale Heat & Mass Transfer International Conference. Paper No. MNHMT2016-6395.Contributed by the Heat Transfer Division of ASME for publication in the JOURNAL OF HEAT TRANSFER. Manuscript received June 9, 2016; final manuscript received March 6, 2017; published online August 23, 2017. Assoc. Editor: Chun Yang.

J. Heat Transfer 140(1), 012003 (Aug 23, 2017) (10 pages) Paper No: HT-16-1371; doi: 10.1115/1.4037392 History: Received June 09, 2016; Revised March 06, 2017

Nanoparticle (NP) aggregation can not only change the unique properties of NPs but also affect NP transport and membrane penetration behavior in biological systems. Coarse-grained (CG) molecular dynamics (MD) simulations were performed in this work to investigate the aggregation behavior of NPs with different properties in ionic solutions under different temperature conditions. Four types of NPs and NP aggregates were modeled to analyze the effects of NP aggregation on NP translocation across the cell membrane at different temperatures. Hydrophilic modification and surface charge modification inhibited NP aggregation, whereas stronger hydrophobicity and higher temperature resulted in a higher degree of NP aggregation and a denser structure of NP aggregates. The final aggregation percentage of hydrophobic NPs in the NaCl solution at 37 °C is 87.5%, while that of hydrophilic NPs is 0%, and the time required for hydrophobic NPs to reach 85% aggregation percentage at 42 °C is 6 ns, while it is 9.2 ns at 25 °C. The counterions in the solution weakened the effect of surface charge modification, thereby realizing good dispersity. High temperature could promote the NP membrane penetration for the same NP, while it also could enhance the NP aggregation which would increase the difficulty in NP translocation across cell membrane, especially for the hydrophobic NPs. Therefore, suitable surface modification of NPs and temperature control should be comprehensively considered in promoting NP membrane penetration in biomedical applications.

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Fig. 1

Initial configuration structure: (a) NP aggregation simulation and (b) NP–membrane interaction

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Fig. 2

Snapshots of NP aggregation under different degrees of hydrophobicity/hydrophilicity

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Fig. 3

Effect of surface charge on NP aggregation in ionic solution: (a) aggregation percentages of different NPs, (b) snapshots of aggregation of the surface-modified NPs, (c) distributions of Na+ (dark color) and Cl (light color) ions, and (d) radial distribution function g(r) of Na+ and Cl ions

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Fig. 4

Effect of temperature on NP aggregation: (a) time sequence of snapshots of NP aggregation, (b) size distribution of the aggregate, and (c) time required to reach certain aggregation percentages at different temperatures

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Fig. 5

Snapshots of the translocation across the DPPC membrane at 35 ns; distance △z between the centers of the NP and DPPC membrane; and interaction energy E between the hydrophobic C1, semihydrophobic C5, or semihydrophilic N0 NPs and the system

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Fig. 6

Snapshots of translocation across the DPPC membrane of different C1 aggregates: (a) one single 4 nm NP, 350 kJ·mol−1·nm−2; (b) three-NP aggregate, 350 kJ·mol−1·nm−2; (c) five-NP aggregate, 350 kJ·mol−1·nm−2; (d) five-NP aggregate, 700 kJ·mol−1·nm−2; and (e) minimum force required for the membrane penetration of different NPs

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Fig. 7

Effect of NP aggregation and temperature on NP translocation across the membrane: (a) changes in area per lipid and RDF with temperature, (b) effect of temperature on NP membrane penetration, and (c) MSD of NPs at different temperatures




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