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

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Microfluidics and Microfabrication

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.

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Acknowledgments

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

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  1. Department of Chemical Engineering, Indian Institute of Technology Kanpur, Kanpur, 208016, India

    Jayant K. Singh

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Correspondence to Jayant K. Singh .

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Editors and Affiliations

  1. Dept. Mechanical Engineering, Indian Institute of Technology, Kharagpur, 721302, India

    Suman Chakraborty

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Singh, J.K. (2010). Molecular Simulation: Can it Help in the Development of Micro and Nano Devices?. In: Chakraborty, S. (eds) Microfluidics and Microfabrication. Springer, Boston, MA. https://doi.org/10.1007/978-1-4419-1543-6_8

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  • DOI: https://doi.org/10.1007/978-1-4419-1543-6_8

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