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  1. Article ; Online: Electric double layer formation and storing energy processes on graphene-based supercapacitors from electrical and thermodynamic perspectives.

    Fileti, Eudes Eterno

    Journal of molecular modeling

    2020  Volume 26, Issue 6, Page(s) 159

    Abstract: Atomistic molecular dynamics simulations were used to investigate the processes of electrical double layer formation and electrolyte confinement in graphene-based supercapacitors. For both processes, free energy calculations were used to analyze the ... ...

    Abstract Atomistic molecular dynamics simulations were used to investigate the processes of electrical double layer formation and electrolyte confinement in graphene-based supercapacitors. For both processes, free energy calculations were used to analyze the thermodynamics involved in the electrolyte confinement and its re-arrangement in a double layer on the electrode surface. The value of the free energy of the formation of the double electric layer was related to the energy required to charge the supercapacitor, i.e., the energy density stored, and compared with values obtained using Poisson's electrostatic formalism, which is the conventionally employed approach. Both analyzes were consistent with each other, presenting compatible values for the stored energy.
    Language English
    Publishing date 2020-05-28
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1284729-X
    ISSN 0948-5023 ; 1610-2940
    ISSN (online) 0948-5023
    ISSN 1610-2940
    DOI 10.1007/s00894-020-04428-y
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Investigating the asymmetry in the EDL response of C

    Fileti, Eudes Eterno / Colherinhas, Guilherme

    Physical chemistry chemical physics : PCCP

    2019  Volume 21, Issue 28, Page(s) 15362–15371

    Abstract: Development of efficient electrodes is one of the main ways to increase the performance of an electrochemical energy storage device. It is known that such performance is associated with the electrode specific area, which allows a much larger interfacial ... ...

    Abstract Development of efficient electrodes is one of the main ways to increase the performance of an electrochemical energy storage device. It is known that such performance is associated with the electrode specific area, which allows a much larger interfacial interaction with the electrolyte. In this work, molecular dynamics is employed to model C60/graphene composite electrodes that can expand the effective area by approximately 70% relative to a pure graphene electrode. Our simulations indicate that the performance of supercapacitors of C60/graphene electrodes is superior to those made of planar graphene, in some cases up to 150%. The inherent electrolyte asymmetry in the investigated supercapacitors has a negative effect on the total capacitance, indicating that even better results could be obtained after rational design of the fullerene density on the surface of the graphene as well as the choice of the ions in the liquid ionic composition.
    Language English
    Publishing date 2019-07-25
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/c9cp02664a
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Atomistic description of fullerene-based membranes.

    Fileti, Eudes Eterno

    The journal of physical chemistry. B

    2014  Volume 118, Issue 43, Page(s) 12471–12477

    Abstract: We present extensive atomistic molecular dynamics simulations of the structure and stability of fullerene-based membranes. The simulations provide a molecular description of the PhK (pentaaryl[60]fullerene anions, C60Ar5(-)·K(+)) and C8K (C60Ar5(-)·K(+) ... ...

    Abstract We present extensive atomistic molecular dynamics simulations of the structure and stability of fullerene-based membranes. The simulations provide a molecular description of the PhK (pentaaryl[60]fullerene anions, C60Ar5(-)·K(+)) and C8K (C60Ar5(-)·K(+) with octyl substituents) membranes. Physical chemical properties and molecular organization of PhK and C8K membranes elucidate various aspects related to their formation and potential applications. Our simulations evidence that such membranes are robust and stable. PhK membranes proved very stable and compact. Considering experimental evidence, PhK bilayer is an adequate model for the surface of the PhK vesicle.
    Language English
    Publishing date 2014-10-30
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5207
    ISSN (online) 1520-5207
    DOI 10.1021/jp507296r
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article: Comparing Graphite and Graphene Oxide Supercapacitors with a Constant Potential Model

    Pereira, Guilherme Ferreira Lemos / Fileti, Eudes Eterno / Siqueira, Leonardo José Amaral

    Journal of physical chemistry. 2021 Jan. 26, v. 125, no. 4

    2021  

    Abstract: Electric double-layer capacitors store energy because of the adsorption of ions on the surface of electrodes. A realistic model to describe the electrolyte–electrode interface is based on the constant potential method that allows the electrode charges to ...

    Abstract Electric double-layer capacitors store energy because of the adsorption of ions on the surface of electrodes. A realistic model to describe the electrolyte–electrode interface is based on the constant potential method that allows the electrode charges to fluctuate in order to try to mimic the polarization of metallic electrodes [J. Phys. Chem. Lett. 2013, 4, 264–268]. We performed molecular dynamics simulations of graphene oxide (GO) electrodes using the constant potential model comparing carefully the interface structure, polarization, and charging processes of an ionic liquid with the respective properties calculated for graphite electrodes. The layered structure of the ions at the electrode–electrolyte interface is less organized in comparison with that observed for graphite electrodes, which reduces overscreening. With regard to performance in terms of energy storage, graphite performs better than GO in a wide range of applied voltages. The charging dynamics of GO is slower at low applied voltages. At high voltages, the stronger electrostatic interactions between the charged electrode and electrolyte prevail, allowing for similar charging times for both supercapacitors.
    Keywords adsorption ; electrochemical capacitors ; graphene ; graphene oxide ; ionic liquids ; molecular dynamics
    Language English
    Dates of publication 2021-0126
    Size p. 2318-2326.
    Publishing place American Chemical Society
    Document type Article
    Note NAL-AP-2-clean
    ISSN 1932-7455
    DOI 10.1021/acs.jpcc.0c10347
    Database NAL-Catalogue (AGRICOLA)

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  5. Article ; Online: Atomically precise understanding of nanofluids: nanodiamonds and carbon nanotubes in ionic liquids.

    Chaban, Vitaly V / Fileti, Eudes Eterno

    Physical chemistry chemical physics : PCCP

    2016  Volume 18, Issue 38, Page(s) 26865–26872

    Abstract: A nanofluid (NF) is composed of a base liquid and suspended nanoparticles (NPs). High-performance NFs exhibit significantly better heat conductivities, as compared to their base liquids. In the present work, we applied all-atom molecular dynamics (MD) ... ...

    Abstract A nanofluid (NF) is composed of a base liquid and suspended nanoparticles (NPs). High-performance NFs exhibit significantly better heat conductivities, as compared to their base liquids. In the present work, we applied all-atom molecular dynamics (MD) simulations to characterize diffusive and ballistic energy transfer mechanisms within nanodiamonds (NDs), carbon nanotubes (CNTs), and N-butylpyridinium tetrafluoroborate ionic liquid (IL). We showed that heat transfer within both NDs and CNTs is orders of magnitude faster than that in the surrounding IL, whereas diffusion of all particles in the considered NF is similar. Intramolecular heat transfer in NPs is a key factor determining the difference of NFs from base liquids. Solvation free energy of NDs and CNTs in ILs was estimated from MD simulations. The geometric dimensions of NPs were shown to be a major source of entropic penalty. Temperature adjusts the entropic factor substantially by modifying a genuine local structure of the bulk base liquid. Our work contributes to engineering more stable and productive suspensions of NPs in ILs, which are necessary for essential progress in the field of NFs.
    Language English
    Publishing date 2016-09-29
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/c6cp04786f
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Free energy of solvation of carbon nanotubes in pyridinium-based ionic liquids.

    Chaban, Vitaly V / Fileti, Eudes Eterno

    Physical chemistry chemical physics : PCCP

    2016  Volume 18, Issue 30, Page(s) 20357–20362

    Abstract: Numerous prospective applications require the availability of individual carbon nanotubes (CNTs). Pristine CNTs, strongly hydrophobic in nature, are known to be either totally insoluble or poorly dispersible. While it is unlikely to be possible to ... ...

    Abstract Numerous prospective applications require the availability of individual carbon nanotubes (CNTs). Pristine CNTs, strongly hydrophobic in nature, are known to be either totally insoluble or poorly dispersible. While it is unlikely to be possible to prepare a real solution of CNTs in any solvent, the ability of certain solvents to maintain dispersions of CNTs for macroscopic times constitutes great research interest. In the present work, we characterize two pyridinium-based ionic liquids (ILs), N-butylpyridinium chloride [BPY][Cl] and N-butylpyridinium bis(trifluoromethanesulfonyl)imide [BPY][TFSI], with respect to their potential to solvate CNTs of different diameters, from the CNT (10,10) to the CNT (25,25). Using a universal methodology, we found that both ILs exhibit essentially the same solvation performance. Solvation of CNTs is strongly prohibited entropically, whereas the energy penalty increases monotonically with the CNT diameter. Weak van der Waals interactions, which guide enthalpy alteration upon the CNT solvation, are unable to compensate for the large entropic penalty from the destruction of the IL-IL electrostatic interactions. The structure of ILs inside and outside CNTs is also discussed. The reported results are necessary for gaining a fundamental understanding of the CNT solvation problems, thereby inspiring the search for more suitable solvents.
    Language English
    Publishing date 2016-07-27
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/c6cp03497g
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article: Atomistic Description of Fullerene-Based Membranes

    Fileti, Eudes Eterno

    Journal of physical chemistry. 2014 Oct. 30, v. 118, no. 43

    2014  

    Abstract: We present extensive atomistic molecular dynamics simulations of the structure and stability of fullerene-based membranes. The simulations provide a molecular description of the PhK (pentaaryl[60]fullerene anions, C₆₀Ar₅–·K⁺) and C8K (C₆₀ ... ...

    Abstract We present extensive atomistic molecular dynamics simulations of the structure and stability of fullerene-based membranes. The simulations provide a molecular description of the PhK (pentaaryl[60]fullerene anions, C₆₀Ar₅–·K⁺) and C8K (C₆₀Ar₅–·K⁺ with octyl substituents) membranes. Physical chemical properties and molecular organization of PhK and C8K membranes elucidate various aspects related to their formation and potential applications. Our simulations evidence that such membranes are robust and stable. PhK membranes proved very stable and compact. Considering experimental evidence, PhK bilayer is an adequate model for the surface of the PhK vesicle.
    Keywords anions ; fullerene ; models ; molecular dynamics ; physicochemical properties ; potassium
    Language English
    Dates of publication 2014-1030
    Size p. 12471-12477.
    Publishing place American Chemical Society
    Document type Article
    ISSN 1520-5207
    DOI 10.1021%2Fjp507296r
    Database NAL-Catalogue (AGRICOLA)

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  8. Article: Storing Energy in Biodegradable Electrochemical Supercapacitors.

    Colherinhas, Guilherme / Malaspina, Thaciana / Fileti, Eudes Eterno

    ACS omega

    2018  Volume 3, Issue 10, Page(s) 13869–13875

    Abstract: The development of green and biodegradable electrical components is one of the main fronts of research to overcome the growing ecological problem related to the issue of electronic waste. At the same time, such devices are highly desirable in biomedical ... ...

    Abstract The development of green and biodegradable electrical components is one of the main fronts of research to overcome the growing ecological problem related to the issue of electronic waste. At the same time, such devices are highly desirable in biomedical applications such as integrated bioelectronics, for which biocompatibility is also required. Supercapacitors for storage of electrochemical energy, designed only with biodegradable organic matter would contemplate both aspects, that is, they would be ecologically harmless after their service lifetime and would be an important component for applications in biomedical engineering. By means of atomistic simulations of molecular dynamics, we propose a supercapacitor whose electrodes are formed exclusively by self-organizing peptides and whose electrolyte is a green amino acid ionic liquid. Our results indicate that this supercapacitor has a high potential for energy storage with superior performance than conventional supercapacitors. In particular its capacity to store energy was estimated to be almost 20 times greater than an analogue one of planar metallic electrodes.
    Language English
    Publishing date 2018-10-23
    Publishing country United States
    Document type Journal Article
    ISSN 2470-1343
    ISSN 2470-1343
    DOI 10.1021/acsomega.8b01980
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: GIAO-DFT-NMR characterization of fullerene-cucurbituril complex: the effects of the C

    Colherinhas, Guilherme / Fileti, Eudes Eterno / Malaspina, Thaciana

    Journal of molecular modeling

    2018  Volume 24, Issue 7, Page(s) 181

    Abstract: Magnetic shielding constants for an isolated fullerene ... ...

    Abstract Magnetic shielding constants for an isolated fullerene C
    Language English
    Publishing date 2018-06-29
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1284729-x
    ISSN 0948-5023 ; 1610-2940
    ISSN (online) 0948-5023
    ISSN 1610-2940
    DOI 10.1007/s00894-018-3719-3
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: Strong electronic polarization of the C60 fullerene by imidazolium-based ionic liquids: accurate insights from Born-Oppenheimer molecular dynamic simulations.

    Chaban, Vitaly V / Fileti, Eudes Eterno

    Physical chemistry chemical physics : PCCP

    2015  Volume 17, Issue 24, Page(s) 15739–15745

    Abstract: Fullerenes are known to be polarizable due to their strained carbon-carbon bonds and high surface curvature. The electronic polarization of fullerenes is steadily of practical importance because it leads to non-additive interactions and, therefore, to ... ...

    Abstract Fullerenes are known to be polarizable due to their strained carbon-carbon bonds and high surface curvature. The electronic polarization of fullerenes is steadily of practical importance because it leads to non-additive interactions and, therefore, to unexpected phenomena. For the first time, hybrid density functional theory (HDFT) powered Born-Oppenheimer molecular dynamics (BOMD) simulations have been conducted to observe electronic polarization and charge transfer phenomena in the C60 fullerene at finite temperature (350 K). The non-additive phenomena are fostered by the three selected imidazolium-based room-temperature ionic liquids (RTILs). We conclude that although charge transfer appears nearly negligible in these systems, electronic polarization is indeed significant, leading to a systematically positive effective electrostatic charge on the C60 fullerene: +0.14e in [MMIM][Cl], +0.21e in [MMIM][NO3], and +0.17e in [MMIM][PF6]. These results are, to a certain extent, unexpected and provide a motivation for considering novel C60-RTILs systems. HDFT BOMD is a powerful tool for investigating electronic effects in RTIL and fullerene containing nuclear-electronic systems.
    Language English
    Publishing date 2015-06-28
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/c5cp00350d
    Database MEDical Literature Analysis and Retrieval System OnLINE

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