Editing Diffusion at interfaces

[[Diffusion]] at the [[Gas-liquid_phase_transitions | liquid-vapor interface]] is both interesting
and controversial. The very definition of particles "at" the interface is difficult. The diffusion
coefficient will in this case be a diagonal tensor; two of its elements are equal and correspond
to parallel diffusion (along the interface), the third one corresponds to normal, or perpendicular
diffusion (across the interface). Since the particles are continuously leaving and entering
the interfacial region, it is also important to study this dynamical process by, e.g., the
[[residence time]].

ypically, ''slabs'' corresponding to the interfacial region are obtained, and
diffusion processes are considered for each of them separatelly.

See, specially Liu et al. [10] for a refined treatment using [[Smoluchowski]] equations.

== Systems ==

{| border="1"
|- 
| pure system || Ref
|-
|[[ST2  | ST-2 Water ]] || [2]
|- 
|[[TIP4P/FQ  | TIP4P/FQ Water ]] || [9], [11]
|-
|[[SPC/E  | SPC/E Water ]] || [5]
|-
|Dimethyl sulfoxide || [7]
|-
|[[Ethanol]] || [8]
|-
|liquid metals || [13]
|-
|}

[[Mixtures]]:

{| border="1"
|-
| mixture || Ref
|-
| two inmiscible [[Lennard-Jones_model | LJs]] || [1], [10]
|-
| water/1,2-dichloroethane || [3]
|-
| water/nitrobenzene || [6]
|-
| surfactants on water || [16]
|-
| ions at surfaces || [12]
|-
|}


[[Confined systems |Confined fluids]]:
{| border="1"
|- 
| system || Ref
|-
| water on surfaces || [4]
|-
| [[Lennard-Jones_model | LJ]] on solid || [15]
|- 
| system || Ref
|-
| water diffusion across chanels || [14]
|-
|}


==References==
#[http://dx.doi.org/10.1063/1.455259 M. Meyer, M. Mareschal, and M. Hayoun "Computer modeling of a liquid–liquid interface" J. Chem. Phys. '''89''' pp. 1067-1073 (1988)]
#[http://dx.doi.org/10.1063/1.2424934 R. Michael Townsend and Stuart A. Rice "Molecular dynamics studies of the liquid–vapor interface of water" J. Chem. Phys. '''94''' pp. 2207-2218 (1991)]
#[http://dx.doi.org/10.1063/1.1625643 Ilan Benjamin "Theoretical study of the water/1,2-dichloroethane interface: Structure, dynamics, and conformational equilibria at the liquid–liquid interface" J. Chem. Phys. '''97''' pp. 1432-1445 (1992) ]
#[http://dx.doi.org/10.1063/1.466425 Song Hi Lee and Peter J. Rossky "A comparison of the structure and dynamics of liquid water at hydrophobic and hydrophilic surfaces—a molecular dynamics simulation study" J. Chem. Phys. '''100''' pp. pp. 3334-3345 (1994) ]
#[http://pubs.acs.org/cgi-bin/abstract.cgi/jpchax/1996/100/i28/abs/jp960615b.html  R. S. Taylor, L. X. Dang, and B. C. Garrett "Molecular Dynamics Simulations of the Liquid/Vapor Interface of SPC/E Water" J. Phys. Chem. 100, 11720 (1996)]
#[http://dx.doi.org/10.1016/S0022-0728(97)00653-0   Michael, D. Benjamin "Molecular dynamics simulation of the water/nitrobenzene interface", Journal of Electroanalytical Chemistry '''450'''  p.335-345, (1998)]
#[http://dx.doi.org/10.1063/1.1489898 Sanjib Senapati "A molecular dynamics simulation study of the dimethyl sulfoxide liquid–vapor interface"J. Chem. Phys. '''117''' pp. 1812-1816 (2002)  ]
#[http://dx.doi.org/10.1063/1.1625643 Ramona S. Taylor and Roseanne L. Shields "Molecular-dynamics simulations of the ethanol liquid–vapor interface" J. Chem. Phys. '''119''' pp. 12569-12576 (2003)]
#[http://dx.doi.org/10.1021/jp0375057 Pu Liu, Edward Harder, and B. J. Berne "On the Calculation of Diffusion Coefficients in Confined Fluids and Interfaces with an Application to the Liquid-Vapor Interface of Water" J. Phys. Chem. B '''108''' pp 6595 - 6602 (2004)]
#[http://dx.doi.org/10.1016/j.fluid.2004.02.012 Jörn B. Buhn, Philippe A. Bopp, and Manfred J. Hampe "A molecular dynamics study of a liquid–liquid interface: structure and dynamics" Fluid Phase Equilibria '''224''' pp. 221-230 (2004)]
#[http://dx.doi.org/10.1021/jp046807l Pu Liu, Edward Harder, and B. J. Berne "Hydrogen-Bond Dynamics in the Air-Water Interface" J. Phys. Chem. B, 109 (7) pp 2949 - 2955 (2005)]
#[http://dx.doi.org/10.1021/cr0403640 Tsun-Mei Chang and Liem X. Dang "Recent Advances in Molecular Simulations of Ion Solvation at Liquid Interfaces" Chem. Rev. '''106''' pp 1305 - 1322 (2006)]
#[http://dx.doi.org/10.1088/0953-8984/18/48/030 Luis E González and David J González "''Ab initio study of the atomic motion in liquid metal surfaces: comparison with Lennard-Jones systems" J. Phys.: Condens. Matter '''18''' pp. 11021-11030 (2006)]
#[http://dx.doi.org/10.1063/1.2761897 Vincent J. van Hijkoop, Anton J. Dammers, Kourosh Malek, and Marc-Olivier Coppens "Water diffusion through a membrane protein channel: A first passage time approach" J. Chem. Phys. '''127''' 085101 (2007)]
#[http://dx.doi.org/10.1063/1.2424934 J. A. Thomas and A. J. H. McGaughey "Effect of surface wettability on liquid density, structure, and diffusion near a solid surface" J. Chem. Phys. '''126''' 034707 (2007)]
#[http://dx.doi.org/10.1063/1.2779876 Javier Rodriguez and Daniel Laria "Computer simulations of catanionic surfactants adsorbed at air/water interfaces. II. Full coverage"J. Chem. Phys. '''127''' 124704  (2007)]
[[Category: Non-equilibrium thermodynamics]]