TY - JOUR
T1 - Calculating the surface tension between a flat solid and a liquid
T2 - A theoretical and computer simulation study of three topologically different methods
AU - Vázquez, Uriel Octavio Moreles
AU - Shinoda, Wataru
AU - Moore, Preston B.
AU - Chiu, Chi Cheng
AU - Nielsen, Steven O.
N1 - Funding Information:
Acknowledgements The authors acknowledge the Donors of the American Chemical Society Petroleum Research Fund for partial support of this research. Dr. Moore would like to acknowledge that this research was supported in part by a gift from the H.O. West Foundation, a grant from the University of the Sciences in Philadelphia (USP), a grant from the National Institute of Health (1R15GM075990-01), and grants from the National Science Foundation (CHE-0420556 and CCF-0622162). The authors would also like to acknowledge the Texas Advanced Computing Center (TACC) at The University of Texas at Austin for providing HPC resources that have contributed to the research results reported within this paper.
PY - 2009/1
Y1 - 2009/1
N2 - We discuss three topologically different methods for calculating the surface tension between a flat solid and a liquid from theoretical and computer simulation viewpoints. The first method, commonly used in experiments, measures the contact angle at which a static droplet of liquid rests on a solid surface. We present a new analysis algorithm for this method and explore the effects of line tension on the contact angle. The second method, commonly used computer simulations, uses the pressure tensor through the virial in a system where a thick, infinitely extended slab of liquid rests on a solid surface. The third method, which is original to this paper and is closest to the thermodynamic definition of surface tension, applies to a spherical solid in contact with liquid in which the flat solid is recovered by extrapolating the sphere radius to infinity. We find that the second and third methods agree with each other, while the first method systematically underestimates surface tension values.
AB - We discuss three topologically different methods for calculating the surface tension between a flat solid and a liquid from theoretical and computer simulation viewpoints. The first method, commonly used in experiments, measures the contact angle at which a static droplet of liquid rests on a solid surface. We present a new analysis algorithm for this method and explore the effects of line tension on the contact angle. The second method, commonly used computer simulations, uses the pressure tensor through the virial in a system where a thick, infinitely extended slab of liquid rests on a solid surface. The third method, which is original to this paper and is closest to the thermodynamic definition of surface tension, applies to a spherical solid in contact with liquid in which the flat solid is recovered by extrapolating the sphere radius to infinity. We find that the second and third methods agree with each other, while the first method systematically underestimates surface tension values.
KW - Contact angle
KW - Line tension
KW - Solid/liquid interface
KW - Solvation free energy
KW - Surface tension
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U2 - 10.1007/s10910-008-9374-7
DO - 10.1007/s10910-008-9374-7
M3 - Article
AN - SCOPUS:57849097075
SN - 0259-9791
VL - 45
SP - 161
EP - 174
JO - Journal of Mathematical Chemistry
JF - Journal of Mathematical Chemistry
IS - 1
ER -