Doctoral Dissertations


Chen Wang


"The development of nanoscale technologies has greatly expanded the scientific and engineering horizons and also has the potential to turn molecular discoveries into worldwide benefits on multiple fronts. Despite recent extensive efforts, the focus of nanoparticle studies has been on their synthesis and various possible derivatives. In this dissertation, molecular based modeling and simulation studies have been performed to characterize and understand the behavior, properties, and effects of nanoparticles in some important material systems. The results show that small nanoparticles that are highly faceted have significant shape effects, which are not captured by classical continuum-based approaches. When dissolved in confined base oil as a nanolubricant additive, the surfactant-coated nanoparticles are found to disturb the layering tendency of the lubricant molecules and result in smoother force and dimension transitions when the normal load and surface separation are changed. Under the condition where nanoparticles are located in the proximity of a sliding surface, they reduce the number of molecules adjacent to the surface, thereby lowering the surface-fluid interaction and the effective shear stress. When dextran chains are used to coat nanoparticle surface, they can be well solvated by water molecules to retain a high level of helical structures. Such dextran-coated nanoparticles are not only soluble in aqueous solutions but also endowed with pore structures from interactive dextran chains that may be suitable for bioengineering applications"--Abstract, page iv.


Wang, Jee C.

Committee Member(s)

Al-Dahhan, Muthanna H.
Liang, Xinhua
Neogi, P. (Partho), 1951-
Winiarz, Jeffrey G.


Chemical and Biochemical Engineering

Degree Name

Ph. D. in Chemical Engineering


Petroleum Research Fund
National Science Foundation (U.S.)


Missouri University of Science and Technology

Publication Date

Spring 2013

Journal article titles appearing in thesis/dissertation

  • A comparative study of nanoparticle interactions by atomistic and classical coarse-grain approaches
  • Nanoconfined nanoparticle solutions under time-continuous compression
  • Nanotribological responses of nanoparticle solutions
  • Dextran-coated nanoparticles: a molecular modeling and simulation study


x, 100 pages

Note about bibliography

Includes bibliographical references.


© 2013 Chen Wang, All rights reserved.

Document Type

Dissertation - Open Access

File Type




Subject Headings

Nanoparticles -- Models -- Computer simulation
Nanotechnology -- Fluid dynamics
Nanoparticles -- Computer simulation

Thesis Number

T 10343

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