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Interactions between colloidal nanop...

Qin, Yong.

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Interactions between colloidal nanoparticles: A molecular-dynamics simulation study.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Interactions between colloidal nanoparticles: A molecular-dynamics simulation study./
作者:	Qin, Yong.
面頁冊數:	145 p.
附註:	Source: Dissertation Abstracts International, Volume: 67-02, Section: B, page: 1025.
Contained By:	Dissertation Abstracts International67-02B.
標題:	Engineering, Chemical. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3204890
ISBN:	9780542532160

Interactions between colloidal nanoparticles: A molecular-dynamics simulation study.
Qin, Yong.

Interactions between colloidal nanoparticles: A molecular-dynamics simulation study. - 145 p.

Source: Dissertation Abstracts International, Volume: 67-02, Section: B, page: 1025.

Thesis (Ph.D.)--The Pennsylvania State University, 2005.

In this research, we systematically study the interactions between colloidal nanoparticles. Large-scale parallel molecular-dynamics (MD) simulations are utilized to simulate solvation and van der Waals forces between two nanoparticles immersed in a Lennard-Jones liquid. Different sizes and shapes of nanoparticles with solvophilic and solvophobic properties are investigated. We compare different methods for calculating van der Waals forces. For solvophilic nanoparticles, the solvation forces oscillate between attraction and repulsion as the particle separation is increased. Solvophilic solvation forces are comparable to or stronger than van der Waals forces. In the solvophobic case, solvation forces are attractive. We find that surface roughness can significantly affect the solvation-force profile for solvophilic nanoparticles. Due to the interplay between solvent ordering and surface structure, the solvation forces between two nanoparticles can vary between attraction and repulsion as the particles are rotated relative to one another at a fixed separation. These solvent-mediated forces tend to align the nanoparticles so that they rotate to approach one another in solution via preferred pathways. This directed alignment could play a role in the assembly of macromolecules and nanoparticles in solution. We also report the results of MD simulations of solvo-phobic nanoparticles in n-decane solvent. We observe that solvent ordering in the inter-particle gap and solvation forces depend on the particle size and shape. Analogous to hydrophobic hydration, we observe dewetting of the inter-particle region when the nanoparticle separation becomes smaller than a critical separation delta c. We observe that deltac is larger for a small sphere than it is for a larger sphere or cube, in contrast to what is expected from studies of water. While studies of hydrophobic hydration indicate that two important length scales govern hydrophobic interactions, our studies indicate that a third length scale can be important in the more general phenomenon of solvophobic solvation.

ISBN: 9780542532160Subjects--Topical Terms:

1018531
Engineering, Chemical.

Interactions between colloidal nanoparticles: A molecular-dynamics simulation study.
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