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Molecular Simulation: Can it Help in the Development of Micro and Nano Devices?

Chapter

Abstract

Molecular modeling and simulations is gaining popularity as a mean to investigate equilibrium and non-equilibrium properties of fluids near solid and polymeric surfaces, and under confinement in nano- and meso-pores. In this chapter, we focus on advanced Monte Carlo and molecular dynamics techniques to study thermodynamics and transport phenomena of fluids near surfaces.

The state of the art in the field is demonstrated by reviewing selected results of our recent computer simulations. We present Monte Carlo studies of phase equilibria of geometrically restricted fluids, wetting and prewetting transitions of fluids on a substrate. Further, we demonstrate molecular dynamics techniques to investigate the wettability of fluids on surfaces and fluid flow in nano-pores.

Keywords

Monte carlo Molecular dynamics Free-energy Contact angle Confined fluid 

Notes

Acknowledgments

This work is supported by the Department of Science and Technology and Department of Atomic Energy of India.

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Copyright information

© Springer Science+Business Media, LLC 2010

Authors and Affiliations

  1. 1.Department of Chemical EngineeringIndian Institute of Technology KanpurKanpurIndia

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