Intrinsic sampling method

This method, proposed by E. Chacón and P. Tarazona, defines an intrinsic surface that can be computed for every configuration of a molecular simulation.

Basic method

References

1. E. Chacón and P. Tarazona "Intrinsic profiles beyond the capillary wave theory: A Monte Carlo study", Physical Review Letters 91 166103 (2003)
2. P. Tarazona and E. Chacón "Monte Carlo intrinsic surfaces and density profiles for liquid surfaces", Physical Review B 70 235407 (2004)
3. E. Chacón and P. Tarazona "Characterization of the intrinsic density profiles for liquid surfaces", Journal of Physics: Condensed Matter 17 S3493-S3498 (2005)
4. P. Tarazona, R. Checa, and E. Chacón "Critical Analysis of the Density Functional Theory Prediction of Enhanced Capillary Waves", Physical Review Letters 99 196101 (2007)

Applications

See diffusion_at_interfaces.

References

1. E. Chacón, P. Tarazona and L. E. González "Intrinsic structure of the free liquid surface of an alkali metal", Physical Review B 74 224201 (2006)
2. E. Chacón, P. Tarazona and J. Alejandre "The intrinsic structure of the water surface", Journal of Chemical Physics 125 014709 (2006)
3. Daniel Duque, Pedro Tarazona, and Enrique Chacón "Diffusion at the liquid-vapor interface", Journal of Chemical Physics 128 134704 (2008)
4. Fernando Bresme, Enrique Chacón, Pedro Tarazona, and Kafui Tay "Intrinsic Structure of Hydrophobic Surfaces: The Oil-Water Interface", Physical Review Letters 101 056102 (2008)
5. Fernando Bresme, Enrique Chacón, and Pedro Tarazona "Molecular dynamics investigation of the intrinsic structure of water–fluid interfaces via the intrinsic sampling method", Physical Chemistry Chemical Physics 10 4704 - 4715 (2008)

Links

1. La superficie intrínseca, a basic introduction (in Spanish).