Article

Cite This: J. Phys. Chem. C 2019, 123, 23705−23710 pubs.acs.org/JPCC

Carbon Dioxide Confined between Two Charged Single Layers of

Graphene: Molecular Dynamics Studies
Raúl Fuentes-Azcatl* and Hector Domínguez*
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Ciudad de México 04510, México
*
S Supporting Information

ABSTRACT: Molecular dynamics studies of a confined CO2 in a slit-like

pore with two charged single layers of graphene (SLG) are conducted with
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several charge distributions in the SLG to study the behavior of the CO2. The
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simulations were conducted using two different CO2 force fields, a TraPPE
flexible model (CO2/TraPPEFlex) and a new flexible model (CO2/ϵ) recently
proposed in the literature. The new CO2/ϵ model under confinement
conditions describes the capacitive demeanor of the system and the behavior
of the CO2 under these conditions of confinement, showing a strong and
asymmetric structure along the pore at high electric potentials, that is, at high
surface charge densities. Moreover, the induction of a dipole moment is
observed by increasing the dielectric constant in the system, which is reflected
in an increment in the capacitance of the slit-like pore arrangement.
Characterization of the CO2 was given in terms of structural properties, such
as the density profiles, and electrostatic properties, such as the dipole
moments, as functions of the electrostatic potential along the pore.

1. INTRODUCTION In this sense, an adequate evaluation of the porosity is very

Confinement of different molecules in single layers of graphene
(SLG) had been conducted for several years1 and used in a
wide range of applications such as water filtration,2 single-
molecule sensors,3 ion selectivity,4,5 and energy conversion and
storage.6 The tunable graphene microtexture, the functionality
of the surface, high electrical and thermal conductivity, and
different forms (powders, fibers, foams, felts, fabrics, and
composite materials) suggest a broad spectrum for electro-
chemical energy and gas storage. Therefore, an intense
research effort has been devoted to developing functional
carbon materials with optimized characteristics.7 Moreover,
control over the dielectric constant of the confined material is
also crucial for a number of industrial applications, including
high-power and long-duration energy storage devices.8
It is known that a capacitor can store energy using either ion
adsorption (electrical double-layer capacitors, EDLCs) or fast
and reversible faradaic reactions (pseudocapacitors). These
two mechanisms can function simultaneously depending on
the nature of the electrode material. The double-layer
capacitance is between 1 and 20 μF cm−2 depending on the
electrolyte used.9 Specific capacitance with aqueous alkaline or
acid solutions is generally higher than in organic electrolytes;9
however, organic electrolytes are more widely used as they can
hold higher operation voltages.
A method of distinguishing the porous texture of carbona-
ceous materials is through the adsorption of CO2 that occurs in
the graphene, experimentally measuring the amount of CO2
that is introduced into the hole formed by the graphene
carbons.
important for molecular sieves of carbon and activated
carbons.10 In fact, nowadays, CO2 adsorption in activated
carbons is gaining attention.11−13 It is important to take into
account the fact that molecules confined in small pores, such as
gases including CO2, have different behavior than those in
bulk; for instance, they present a distinct structure close to the
pore walls.10
In the present work, we studied CO2 confinement between
two parallel SLG as a simple model to investigate dielectric
capacitors and their ability to store energy depending on their
surface charge distributions. In addition, the behavior of the
CO2 inside the SLG and how the fluid structure is modified by
the presence of a charge distribution are also analyzed.
2. MODELS
2.1. CO2 Model. Simulations were carried out using the
molecular dynamics methodology. We carried out simulations
of CO2 with two different models, the CO2/TraPPEFlex model
already reported in the literature14 and a new flexible CO2
force field recently proposed.15 The new model, called CO2/ϵ,
reproduced better not only thermodynamics but also electro-
static properties, as it has also been done with water and
monovalent ions,16,17 and is described in the earlier paper of
́
Fuentes-Azcatl and Dominguez. 15
Received: June 3, 2019
Revised: September 3, 2019
Published: September 4, 2019

© 2019 American Chemical Society 23705 DOI: 10.1021/acs.jpcc.9b05239

J. Phys. Chem. C 2019, 123, 23705−23710
The Journal of Physical Chemistry C Article

2.2. Graphene Model. For the SLG, we used highly

oriented pyrolytic graphite (HOPG), which is a highly pure
and ordered form of synthetic graphite. It is characterized by a
low mosaic spread angle, meaning that the individual graphite
crystallites are well aligned with each other. The force field of
the graphene carbons consists of fixed carbon atoms and
exhibits Lennard−Jones interaction.18 Initially, the carbons
have zero charge, so charges are included to have uniform
surface charge densities, σS, as given by Shim et al.19

3. SIMULATION DETAILS
As stated above, simulations were conducted with the
molecular dynamics methodology. The slit pore was
constructed with two parallel SLG with 336 carbon atoms
placed in an area of Lx = 2.9315 nm and Ly = 2.9315 nm Figure 1. Density profiles for the CO2 confined between two charged
walls at different electric potentials. (A) With the CO2/ϵ model and
separated by a distance of Lz = 4.2 nm. Then, 500 CO2 (B) with the CO2/TraPPEFlex model.
molecules were initially placed randomly inside the pore space.
Simulations started with the SLG without any charge density
and with a charge density of 0.86 e/nm, as given by Shim et
al.,19 which correspond to electric potentials of 0 and 65.4 V,
respectively. The surface charge density was obtained by
including point charges in each carbon atom in the SLG to
have the desired value. The left wall was imposed with positive
charges, whereas the right wall was imposed with negative
charges. The net charge of the system was zero. Then, the
charge density was modified to have different electric
potentials: 71.9, 130.8, 392.4, and 719.4 V.
All simulations were conducted in the canonical ensemble
NVT using the molecular dynamics package GROMACS
2016.1.20 Periodic boundary conditions in the xy directions
were imposed, and the equations of motion were solved using
the leapfrog algorithm20,21 with a time step of 1 fs.
Temperature was set to T = 300 K with the Nosé−Hoover Figure 2. O−C−O angle for the CO2 confined between two charged
thermostat,22 with a parameter of 0.6 ps and using the LINCS walls calculated in the different regions defined in Figure 1 and for
algorithm to keep bond distances of the CO2 molecule. The different electric potentials. (A) With the CO2/ϵ model and (B) with
Lennard−Jones potential was truncated at 10 Å without any the CO2/TraPPEFlex model.
long-range correction in energy or pressure. The real part of
the Coulomb potential was also truncated at 10 Å. The Fourier
component of the Ewald sums was evaluated with the particle
mesh Ewald (PME) method23 using a grid spacing of 0.35 Å peaks in the density profiles on the left wall, respectively, L4 is
and a three-degree polynomial for the interpolation. All the first peak on the right, and B3 is in the middle of the pore.
simulations were run for 25 ns, using the first 5 ns for The next simulations were conducted at 65.4 V, which
equilibration and the output frequencies for positions and corresponds to a charge density of ±0.86 e/nm. Here, in both
velocity storage were 1000 steps each. CO2 models, the density profiles look similar, although the
CO2/ϵ model presents slightly higher peaks than the CO2/
TraPPEFlex one (Figure 1A).
4. RESULTS When the electric potentials are increased, 71.9 and 130.8 V,
The first study was conducted to analyze the structure of the both CO2 models still form layers; however, the CO2/ϵ force
CO2 inside the SLG. In Figure 1, density profiles as a function field presents a stronger structure, as noted by the high peaks
of the electric potential, that is, the charge surface density, are and the asymmetry in the profiles; that is, close to the positive
shown. Since, on the left and right walls, there are positive and surface charge, there is more CO2 adsorption indicated by the
negative distributions of charges, respectively, an electric higher profiles (Figure 1A).
potential difference is produced between these walls. A For intense electric potentials, 392.4 and 719.3 V, the CO2/
symmetric profile with two well-defined peaks close to the TraPPEFlex model still has asymmetric profiles, and there are
walls is observed at 0 V; that is, a layer structure is formed by more accumulation of CO2 molecules on the left wall with
the CO2 with a bulk phase in the center. more structured layers (Figure 1B). The CO2/ϵ model not
The bulk CO2 density is in good agreement with a previous only presents higher peaks but also forms even more
work.15 The same trends are observed for both CO2 models; asymmetric profiles (Figure 1A). Because of the flexibility of
however, for the CO2/ϵ model (Figure 1A), a second peak is the CO2/ϵ model and the strong electric field, the CO2
even depicted that is not noted in the CO2/TraPPEFlex model molecule bends more by producing a dipole moment, which
(Figure 2A). In Figure 1, different regions along the pore are is oriented along the electric field. In fact, at this electric
defined to study the structure of the CO2: L1, L2, B3, and L4 potential, well-defined layers are defined in regions L1 and L2.
(see Figure 1). L1 and L2 regions are the first and second Similar density profiles were observed several years ago using
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The Journal of Physical Chemistry C
water molecules confined in platinum walls in the presence of
strong electric fields.24
The argument of the dipole moment can be explained in
terms of the O−C−O angle θ. In Figure 2, the average angle is
plotted in each region defined in Figure 1. The value of the
angle is the average value of the distribution in each layer, and
it is a normal distribution with averages in the value that is
reported in Figure 2. As a general trend, the angle θ is lower for
the CO2/ϵ model than that for the CO2/TraPPEFlex model. It
is also observed that, at a low electric potential up to 130.8 V,
the θ angle does not change along the pore for both models.
However, at high electric potentials, 392.4 and 719.3 V, the
average angle of the CO2/ϵ model significantly decreases in the
regions L1 and L2 (Figure 2A), up to ∼155°, whereas in the
region L4, the angle remains nearly unchanged. This behavior
was not observed for the CO2/TraPPEFlex model (Figure 2B);
that is, the angle remains constant in all the regions. There is
no response to high electric potentials. Although, in Figure 2B,
we notice an angular change of the molecule, it is of the order
of 0.79% when changing from 177.2° to 175.8°, and this makes
the dipole moment change by less than 0.12%, so it is
imperceptible in Figure 3B.
Figure 3. Dipole moment for the CO2 confined between two charged
walls calculated in the different regions defined in Figure 1 and for
different electric potentials. (A) With the CO2/ϵ model and (B) with
the CO2/TraPPEFlex model.
The results for the CO2/ϵ force field indicate that a dipole
moment is induced between the oxygens and the carbon in the
molecule in such a way that the positive plate attracts the
oxygens and the negative plate attracts the carbons. As the
angular structure decreases due to the difference in the
electrical potential, a change in the dipole moment is observed
in regions L1, L2, B3, and L4. In Figure 3, the variations of the
dipole moment in the different regions are shown. In Figure 3,
it is noted that, up to 130.8 V, the dipole moment is nearly the
same in all the regions and it is slightly higher for the CO2/ϵ
model (Figure 3A) than for the CO2/TraPPEFlex one (Figure
3B). Moreover, the value for the CO2/ϵ model is similar to
that in the bulk (0.1095 D), as reported in previous
simulations.15 For high electrical potentials, the values for
the dipole moment significantly increases in regions L1 and L2
(close to the positive, left wall) and decays in regions B3 and
L4.
Due the confinement of the CO2 molecules, they are also
restricted to move along the pore. Then, the mobility of the
molecules is analyzed as a function of the electric potentials in
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terms of the self-diffusion coefficient.25 In Figure 4, the self-
diffusion coefficients of both CO2 models are shown. It is hard
Figure 4. Diffusion coefficients for the CO2 confined between two
charged walls calculated in the different regions defined in Figure 1
and for different electric potentials. (A) With the CO2/ϵ model and
(B) with the CO2/TraPPEFlex model.
to see any tendency in the plots; nevertheless, it is observed
that self-diffusion coefficients in the pore with the CO2/
TraPPEFlex model are generally higher (Figure 4B) than that
with the CO2/ϵ model (Figure 4A). Moreover, for the CO2/ϵ
model, it is noted that the self-diffusion coefficients in each
pore region decrease with the electric potential. The
description of the self-diffusion coefficients in the system
with the CO2/ϵ model indicates that, at greater differences in
the electrical potential, the molecules tend to remain static,
concentrating more on the proximity of the graphene walls
(Figure 1A,B), indicating a result close to the experimental
one; on the contrary, the CO2/TraPPEFlex model presents
great self-diffusion coefficients contrasting with the exper-
imental values.
The slit-pore configuration of two charged plates can also be
seen as a capacitor arrangement of molecular dimensions. In
fact, a more detailed analysis can be carried out to observe the
behavior of the dielectric constant in each system. Due to the
layer structure of the CO2 along the pore, we calculated the
dielectric constant in each region defined above: L1, L2, B3,
and L4. There, it is possible to see how the dielectric constant
is affected in each region due to the confinement, close to the
middle of the pore, where a bulk phase is formed; the dielectric
constant at zero electric potential is close to the value of 1.4,
the same as reported in a previous work.15
By calculating the average dielectric constant in each region,
at the different surface charge distributions, we observe
different behavior for the two CO2 models (see Figure 5).
For the CO2/TraPPEFlex model (Figure 5B), the dielectric
constant remains mainly with the same value; that is, it does
not have much influence due to the confinement. On the other
hand, the CO2/ϵ model (Figure 5A) seems to have more
influence due to the confinement; here, the dielectric constant
is nearly the same for low electric potential values with a slight
increment after the zero electric potential. For the highest
electric potentials (392.4 and 719.3 V), the dielectric constant
increases significantly. This behavior can be understood from
the dipole moment results described above since, for high
electric potentials, the CO2 in regions L1 and L2 (next to the
left surface) has different values than that in regions B3 and
DOI: 10.1021/acs.jpcc.9b05239
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Figure 5. Dielectric constants for the CO2 confined between two
charged walls calculated in the different regions defined in Figure 1
and for different electric potentials. (A) With the CO2/ϵ model and
(B) with the CO2/TraPPEFlex model.
L4; it is expected that the overall dielectric constant is modified
in the pore. The total average dielectric constant in the whole
pore as a function of the electric potential is shown in Figure 6.
Figure 6. Total dielectric constant inside the slit-like pore as a
function of the electrical potential for the two CO2 models.
For low electric potentials, the dielectric constant is nearly the
same in both CO2 models; however, for the highest electric
potentials, an increment in the dielectric constant is observed
for the CO2/ϵ model.
Moreover, since the dielectric constant changes inside the
pore, it is also expected to have different capacitances between
the plates. For two parallel plates, the capacitance with a
dielectric is calculated by the following expression
ϵϵ A
C= r 0
d (1)
where ϵr is the dielectric constant, in this case, of the CO2, ϵ0 is
the electric permittivity in vacuum, d is the effective thickness
between the plates (charge separation distance), and A is the
wall surface area.
By using the average dielectric constant inside the pore, the
results for the capacitance for the different electric potentials
are shown in Figure 7. In the figure, it is observed how the
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Figure 7. Capacitance inside the slit-like pore as a function of the
electrical potential for the two CO2 models.
capacitance of the CO2/TraPPEFlex model does not present
significant changes, it is slightly higher at zero electric
potential, and after that, the capacitance is nearly constant
for all the values of the electric potentials. For the CO2/ϵ
model, the capacitance is nearly the same as the CO2/
TraPPEFlex model at low electric potentials from 0 to 130.8 V;
however, it increases significantly at high electric potentials
(392.4 and 719.3 V).
The improvement in the reproduction of the dielectric
constant, under different thermodynamic conditions, of the
new CO 2 /ϵ 15 model allows the reproduction of the
capacitance of the system following the same trend as the
one described experimentally in the work of Cazorla-Amorós
et al.10
As stated before, as the electric potential increases, more and
structured layers are formed close to the walls, and then, far
from the walls, the total fluid volume region (in the middle of
the pore) is modified with the electric potential. Then, if the
capacitance is calculated only with the dielectric constant value
obtained in region B3 (in the middle of the pore) and plotted
with the density of the bulk CO2 region only (obtained for
each electric potential), we obtain Figure 8.
In the figure, we observe that the capacitance does not
change with the density for the CO2/TraPPEFlex model;
Figure 8. Capacitance inside the slit-like pore versus density at the
bulk B3 region for the two CO2 models.
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however, for the CO2/ϵ model, there is an increment in the
capacitance with the inverse of the density. This behavior, with
the CO2/ϵ model, is similar to that observed in a previous
work of Vix-Guterl et al. of energy storage in ordered porous
carbon materials.26
5. CONCLUSIONS
Molecular dynamics simulations were carried out to study the
confinement of CO2 between two parallel graphene walls with
a surface charge distribution, that is, an electric potential. Two
different CO2 models were tested, the CO2/TraPPEFlex and
CO2/ϵ models. At zero electric potential, both models present
a similar structure along the pore, and when the electric
potential is increased, a strong structure is formed close to the
walls. In particular, the CO2/ϵ model responds more strongly
to the electric potential than the CO2/TraPPEFlex model. In
fact, for very high electric potentials, the CO2/ϵ model induces
a dipole moment in the molecule, developing a strong CO2
layer structure close to the walls. Moreover, for weak electric
potentials, the CO2/ϵ system presents a layer structure next to
the walls characterized by the density profiles, and for strong
electric potentials, the layer structure is more notorious and
the density profiles became asymmetric. Due to the dipole
moment induced at very strong electrical potentials, the
dielectric constant changes within the pore, and therefore, the
electrostatic properties are expected to change. Capacitance in
the slit pore is calculated, and it is observed that, for weak
electric potentials, the capacitance does not change; however,
for strong electric potentials, the CO2 structure causes the
capacitance to increase significantly. Direct comparisons of the
present results with actual experiments are not straightforward;
however, plots of the capacitance with pore densities in the
bulk region (in the middle of the pore) show similar
tendencies. In the CO2/TraPPEFlex model, none of the
described behavior is observed. Therefore, the CO2/ϵ force
field recently proposed seems to reproduce better behavior of
the CO2 under confinement. Moreover, if it is a good model,
then it suggests that the energy storage inside very small pores
(of molecular dimensions) can be increased with very strong
electric potentials.
■
ASSOCIATED CONTENT
*
S Supporting Information
The Supporting Information is available free of charge on the
ACS Publications website at DOI: 10.1021/acs.jpcc.9b05239.
Force field parameters of the CO2 and graphene
considered in this work as well as the definitions of
properties and the electrostatic energy as a function of
the electric potential for the two CO2 models (PDF)
■
AUTHOR INFORMATION
Corresponding Authors
*E-mail: razcatl@xanum.uam.mx (R.F.-A.).
*E-mail: hectordc@unam.mx (H.D.).
ORCID
Raúl Fuentes-Azcatl: 0000-0001-8645-9506
Hector Domínguez: 0000-0001-6126-9300
Notes
The authors declare no competing financial interest.
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Article
■ ACKNOWLEDGMENTS
The authors acknowledge the support from DGAPA-UNAM-
Mexico grant IN102017 and DGTIC-UNAM grant LANCAD-
UNAM-DGTIC-238 for the supercomputer facilities. We also
acknowledge Alberto Lopez-Vivas, Alejandro Pompa, and Cain
Gonzales for the technical support. R.F.-A. thanks DGAPA-
UNAM for the postdoctoral scholarship.
■
REFERENCES
(1) Iijima, S. Helical Microtubules of Graphitic Carbon. Nature
1991, 354, 56−58.
(2) Lee, B.; Baek, Y.; Lee, M.; Jeong, D. H.; Lee, H. H.; Yoon, J.;
Kim, Y. H. A Carbon Nanotube Wall Membrane for Water
Treatment. Nat. Commun. 2015, 6, 7109.
(3) Geng, J.; Kim, K.; Zhang, J.; Escalada, A.; Tunuguntla, R.;
Comolli, L. R.; Allen, F. I.; Shnyrova, A. V.; Cho, K.; Munoz, D.; et al.
Stochastic Transport Through Carbon Nanotubes in Lipid Bilayers
and Live Cell Membranes. Nature 2014, 514, 612−615.
(4) Bordin, J. R.; Diehl, A.; Barbosa, M. C.; Levin, Y. Ion Fluxes
Through Nanopores and Transmembrane Channels. Phys. Rev. E
2012, 85, No. 031914.
(5) Thomas, M.; Corry, B.; Hilder, T. A. What Have We Learnt
About the Mechanisms Of Rapid Water Transport, Ion Rejection and
Selectivity in Nanopores From Molecular Simulation? Small 2014, 10,
1453−1465.
(6) Park, H. G.; Jung, Y. Carbon Nanofluidics of Rapid Water
Transport for Energy Applications. Chem. Soc. Rev. 2014, 43, 565−
576.
(7) Qu, D.; Shi, H. Studies of Activated Carbons Used in Double-
Layer Capacitors. J. Power Sources 1998, 74, 99−107.
(8) Kim, Y. T.; Ito, Y.; Tadai, K.; Mitani, T.; Kim, U. S.; Kim, H. S.;
Cho, B. W. Drastic Change of Electric Double Layer Capacitance by
Surface Functionalization of Carbon Nanotubes. Appl. Phys. Lett.
2005, 87, 234106.
(9) Pandolfo, A. G.; Hollenkamp, A. F. Carbon Properties and their
Role in Supercapacitors. J. Power Sources 2006, 157, 11−27.
(10) Cazorla-Amorós, D.; Alcañiz-Monge, J.; de la Casa-Lillo, M. A.;
Linares-Solano, A. CO2 As an Adsorptive to Characterize Carbon
Molecular Sieves and Activated Carbons. Langmuir 1998, 14, 4589−
4596.
(11) Balsamo, M.; Silvestre-Albero, A.; Silvestre-Albero, J.; Erto, A.;
Rodríguez-Reinoso, F.; Lancia, A. Assessment of CO2 Adsorption
Capacity on Activated Carbons by a Combination of Batch and
Dynamic Tests. Langmuir 2014, 30, 5840−5848.
(12) Balsamo, M.; Budinova, T.; Erto, A.; Lancia, A.; Petrova, B.;
Petrov, N.; Tsyntsarski, B. CO2 Adsorption onto Synthetic Activated
Carbon: Kinetic, Thermodynamic and Regeneration Studies. Sep.
Purif. Technol. 2013, 116, 214−221.
(13) Sayari, A.; Belmabkhout, Y.; Serna-Guerrero, R. Flue Gas
Treatment Via CO2 Adsorption. Chem. Eng. J. 2011, 171, 760−774.
(14) Orozco, G. A.; Economou, I. G.; Panagiotopoulos, A. Z.
Optimization of Intermolecular Potential Parameters for the CO2/
H2O mixture. J. Phys. Chem. B 2014, 118, 11504−11511.
(15) Fuentes-Azcatl, R.; Domínguez, H. Prediction of Experimental
Properties of CO2: Improving Actual Force Fields. J. Mol. Model.
2019, 25, 146.
(16) Fuentes-Azcatl, R.; Alejandre, J. Non-Polarizable Force Field of
Water Based on the Dielectric Constant: TIP4P/ε. J. Phys. Chem. B
2014, 118, 1263−1272.
(17) Fuentes-Azcatl, R.; Barbosa, M. C. Potassium Bromide, KBr/ε:
New Force Field. Phys. A 2018, 491, 480−489.
(18) Bonthuis, D. J.; Gekle, S.; Netz, R. R. Dielectric Profile of
Interfacial Water and its Effect on Double-Layer Capacitance. Phys.
Rev. Lett. 2011, 107, 166102.
(19) Shim, Y.; Jung, Y. J.; Kim, H. J. Graphene-Based Super-
capacitors: A Computer Simulation Study. J. Phys. Chem. C 2011, 115,
23574−23583.
DOI: 10.1021/acs.jpcc.9b05239
J. Phys. Chem. C 2019, 123, 23705−23710
The Journal of Physical Chemistry C Article

(20) Abraham, M. J.; Murtola, T.; Schulz, R.; Páll, S.; Smith, J. C.;
Hess, B.; Lindahl, E. GROMACS: High Performance Molecular
Simulations Through Multi-Level Parallelism From Lap-Tops To
Supercomputers. SoftwareX 2015, 1-2, 19−25.
(21) Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids;
Oxford University Press: Oxford, 1987.
(22) Tuckerman, M. E.; Liu, Y.; Ciccotti, G.; Martyna, G. J. Non-
Hamiltonian Molecular Dynamics: Generalizing Hamiltonian Phase
Space Principles to Non-Hamiltonian Systems. J. Chem. Phys. 2001,
115, 1678.
(23) Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H;
Pedersen, L. G. A Smooth Particle Mesh Ewald Method. J. Chem.
Phys. 1995, 103, 8577−8593.
(24) Xia, X.; Berkowitz, M. L. Electric-Field Induced Restructuring
of Water at a Platinum-Water Interface: A Molecular Dynamics
Computer Simulation. Phys. Rev. Lett. 1995, 74, 3193.
(25) Krott, L. B.; Gavazzoni, C.; Bordin, J. R. Anomalous Diffusion
and Diffusion Anomaly in Confined Janus Dumbbells. J. Chem. Phys.
2016, 145, 244906.
(26) Vix-Guterl, C.; Frackowiak, E.; Jurewicz, K.; Friebe, M.;
Parmentier, J.; Béguin, F. Electrochemical Energy Storage in Ordered
Porous Carbon Materials. Carbon 2005, 43, 1293−1302.

23710 DOI: 10.1021/acs.jpcc.9b05239

J. Phys. Chem. C 2019, 123, 23705−23710