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Langmuir. 2012 Mar 13;28(10):4702-11. doi: 10.1021/la300078k. Epub 2012 Feb 27.

Monte Carlo simulation of cavitation in pores with nonwetting defects.

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  • 1Rutgers, The State University of New Jersey, Department of Chemical and Biochemical Engineering, Piscataway, New Jersey 08854, United States.


We investigate the onset of cavitation in a metastable fluid confined to nanoscale pores with nonwetting defects present. Using grand canonical and gauge cell mesocanonical Monte Carlo simulations, we study the degree of metastability (relative vapor pressure), at which the critical bubble forms in a spherical pore with a circular nonwetting defect. It is shown that an increase of the defect size leads to a transition from homogeneous to heterogeneous nucleation of critical bubbles formed at the defect site. In this case, the desorption process may be initiated at larger relative vapor pressures than those predicted by the theories of homogeneous cavitation.

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