Computer Simulation.

Vı́ctor Manuel Trejos M.

Instituto de Ciencias Básicas e Ingenierı́a, Universidad Autónoma
del Estado de Hidalgo, Carretera Pachuca-Tulancingo Km. 4.5, Col. Carboneras,
C.P. 42184, Mineral de la Reforma, Hidalgo, México.

August 2, 2019
Hydrogen XXI Century

J. Yang, A. Sudik, C. Wolverthon, D.J. Siegel Chem. Soc. Rev. 39, 656 (2010).
V. Tozzini, V. Pellegrini, Phys. Chem. Chem. Phys. 15, 80 (2013).
V.A. Goltsov, T.N. Veziroglu, Int. J. Hydrogen Energy 26, 909 (2001).
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Water Confined

b) Selective Membranes

a) Water Confined

a) J. R. Werber, C. O. Osuji, M. Elimelech, Nat. Rev. Mater. 1, 16018 (2016).

b) G. Cicero, J.C. Grossman, E. Schwegler, F. Gygi, G. Galli, J. Am. Chem. Soc. 130, 1871 (2008).
 Confined Fluids
0.7
0.6 a T*=0.54, Lp=1.9, N=1000
=0.0000
0.5
=0.5991
*(x/)

0.4
0.3
0.2
0.1
0.0
-80 -60 -40 -20 0 20 40 60 80
x/
b

Fig. 1 (a) Comparison between density profiles of confined LJ and WK-1 systems (black and blue lines, respectively), obtained
by NVT-MC simulations with 1000 particles for temperature T ∗ = 0.54 and Lp /σ= 1.9. (b) and (c) are the corresponding
snapshots of configurations for both systems.

Vı́ctor M. Trejos, A. Gil-Villegas, Alejandro Martinez, J. Chem. Phys. 139, 184505 (2013).
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Adsorption of Pure Fluids

ρ (z/σ)
*
z/σ
Fig. 2 Snapshot and density profiles for particles adsorbed onto a solid surface.

The density profiles permit to obtain excess adsorption, Γ, or the average

fluid density in the pore,

ZH Z H
1 1
Γ= dz[ρ(z) − ρb ], < ρ >= dzρ(z), (1)
H H 0
0

where ρ(z) is the density of the particles and ρb is its bulk value, i.e.,
ρ(z → H/2) = ρb .
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Patchy Colloids

Alejandro Martı́nez, Vı́ctor M. Trejos, Alejandro Gil-Villegas, Fluid Phase Equil., 449, 207 (2017).
Vı́ctor M. Trejos, J. Quintana-H, J. Chem. Phys., 148, 074703 (2018).
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Molecular Simulation of Water

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 Thanks !!
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