Surface tension, contact angle, and line tension in a liquid nanodroplet

COMP 265

D. Vladimir Perez, vladimirck@gmail.com1, Chi-cheng Chiu, cxc058300@utdallas.edu2, Steven O. Nielsen, steven.nielsen@utdallas.edu3, and Preston Moore, p.moore@usp.edu1. (1) Department of Chemistry and Biochemistry, West Center of Computational Chemistry and Drug Design, University of the Sciences in Philadelphia, 600 S 43rd Street, Phila, PA 19104, (2) Department of Chemistry, The University of Texas at Dallas, 2601 North Floyd Rd., Richardson, TX 75080-0688, (3) Department of Chemistry and The Alan G. MacDiarmid NanoTech Institute, The University of Texas at Dallas, 800 West Campbell Road, Richardson, TX 75080
The surface tension of an oil/water interface is recognized as having tremendous potential to control the organization and assembly of nanoparticles. However, it is extremely difficult to directly measure the surface tension at a nanoscale level. One possible solution is to relate the surface tension with the contact angle, but the current theory is not applicable to nanoparticles. For our research, we report our progress to correct this theory, specifically by including three-phase contributions to the line tension, the curvature dependence of the surface tension, and their relation with the contact angle.

We also report a new method to compute the surface tension using the internal energy density. We suppose that the internal energy density can be interpreted as the microscopic pressure, and from the difference in pressure the surface tension follows. We compare this new method with other standard methods.


Poster Session
6:00 PM-8:00 PM, Tuesday, August 18, 2009 Walter E. Washington Convention Center -- Ballroom A, Poster

Division of Computers in Chemistry

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009