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Article
Physics, Multidisciplinary
Giovanni Pireddu et al.
Summary: This study demonstrates that the frequency-dependent impedance can be determined from the equilibrium dynamical fluctuations of electrode charge in constant-potential molecular simulations. Fluctuation-dissipation relation for capacitance in the low-frequency limit can be recovered and applied to interpret electrochemical impedance measurements. This research opens up avenues for understanding microscopic mechanisms behind impedance measurements either directly from electrolyte dynamics or indirectly from equivalent circuit models.
PHYSICAL REVIEW LETTERS
(2023)
Article
Computer Science, Interdisciplinary Applications
Aidan P. Thompson et al.
Summary: LAMMPS, a classical molecular dynamics simulator released as an open source code in 2004, has gained popularity for its wide variety of particle interaction models, platform compatibility, and user control over simulation details. With contributions from numerous developers, it has grown from 50,000 lines of code to a million today, showcasing new capabilities like dynamic load balancing and quantum-accuracy machine learning interatomic potentials.
COMPUTER PHYSICS COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Shern R. Tee et al.
Summary: Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, often use the constant potential method (CPM) to model conductive electrodes. However, the inclusion of CPM can be computationally expensive. This study demonstrates the computational savings available in CPM MD simulations of ionic liquid supercapacitors by using fully periodic boundary conditions instead of the traditional non-periodic slab geometry. Furthermore, it shows that fully periodic CPM MD simulations produce comparable results to traditional simulations with a nearly double speedup in computational time using the doubled cell approach or a finite field approach.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Ludwig J. Ahrens-Iwers et al.
Summary: Researchers have developed a feature-rich implementation of constant potential methods (CPMs) called ELECTRODE for large-scale electrochemical simulations. This implementation includes various corrections and models to more accurately simulate the behavior of conducting electrodes, such as non-periodic boundary conditions, nonideal metal electrodes, and long-range electrostatics. By using different methods for simulations, the researchers revealed the relationship between water and ionic dipole relaxations and verified the effectiveness of the one-dimensional correction.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Ken Takahashi et al.
Summary: This article presents a method for classical molecular dynamics simulations to deal with electrochemical interfaces with polarizable electrodes under the open circuit condition. The method is applied to a parallel-plate capacitor composed of platinum electrodes and an aqueous electrolyte solution, and the effects of electrode polarization on the interfacial structure of the electrolyte solution are studied.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jesse G. McDaniel et al.
Summary: Aqueous NaCl solutions at gold electrodes serve as prototypical electrochemical interfaces. Computer simulations can help interpret electrochemical capacitance data, and our study found that the inner layer capacitance can be described by a generalized Helmholtz model.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Lang Li et al.
Summary: Electrocatalysis plays a crucial role in the practicability of green energy technologies. In this study, we investigate the structures and properties of electric double layers (EDLs) through ab initio molecular dynamics simulations of electrified Ag(111)/water interfaces. Our calculations successfully reproduce the subtle differences in experimental capacitance curves caused by ion effects. We find that positively charged Ag(111) water chemisorption can strengthen on weak binding, contributing to the hump in differential capacitance due to electronic effects. Additionally, bulky ClO4 increases the EDL width and decreases the water content at interfaces, and steric repulsion forces the formation of a second layer of ions at very positive potentials. These detailed factors determine the EDL capacitances that depend on the nature of counter ions.
CELL REPORTS PHYSICAL SCIENCE
(2022)
Article
Chemistry, Physical
Jun Oshiki et al.
Summary: Understanding the electronic response of electrode surfaces in electrochemical systems is crucial for investigating unique interfacial properties, and a new method based on self-consistent-charge density functional tight binding has been developed to efficiently model large systems. This method allows for accurate quantum mechanical description of electrode electronic response, outperforming classical approaches, and has been successfully applied to simulate two platinum electrodes under an applied voltage.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Thomas Dufils et al.
Summary: By combining a constant potential electrode with a finite electric displacement, it is now possible to simulate open-circuit conditions for polarized electrodes at fixed total charge. This method can be extended to perform computational amperometry experiments at different current intensities by applying an electric displacement ramp. The full capacitance of the system is obtained at low intensity, but decreases when the applied ramp is too fast compared to the microscopic dynamics of the liquid, similar to experimental results.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Ludwig J. Ahrens-Iwers et al.
Summary: This study presents an efficient approach for computing electrostatic interactions in constant potential ensemble simulations and warns about the cautious use of a dipole correction term. By enforcing a charge neutrality condition during the evaluation of electrode charges at a given external potential, artifacts arising from the dipole correction term can be avoided.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Computer Science, Interdisciplinary Applications
Liang Zeng et al.
Summary: Molecular modeling is essential in studying energy storage of supercapacitors at the atomistic level, with the constant potential method providing a realistic description of charge repartition and dynamics. A new modeling approach has been developed to simulate the galvanostatic charge-discharge process of supercapacitors under constant potential, showing experimentally consistent dynamics and hysteresis in ion adsorption-desorption at the molecular scale. This approach enables accurate modeling of physics and electrochemistry in supercapacitor dynamics.
NATURE COMPUTATIONAL SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Zachary K. Goldsmith et al.
Summary: This study investigates the interface dynamics between electrode surfaces and liquid water using ab initio calculations, revealing that electrode potential fluctuates with changes in atomic structure; characterizes and compares the effects of different applied voltages on the structural, hydrogen bonding, dynamical, and vibrational properties of water; provides a framework for controlled-potential simulations of interfacial solvent dynamics, facilitating further research on more complex or reactive species in the EDL.
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Chemistry, Physical
Yi-Jung Tu et al.
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Physical
Heigo Ers et al.
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Multidisciplinary Sciences
Jia-Bo Le et al.
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Chemistry, Physical
Laura Scalfi et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Article
Physics, Multidisciplinary
Thomas Dufils et al.
PHYSICAL REVIEW LETTERS
(2019)
Article
Chemistry, Physical
Marko M. Melander et al.
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
M. Sprik
Article
Chemistry, Physical
Zhenxing Wang et al.
JOURNAL OF CHEMICAL PHYSICS
(2014)
Article
Chemistry, Physical
Celine Merlet et al.
JOURNAL OF PHYSICAL CHEMISTRY C
(2014)
Article
Chemistry, Physical
Celine Merlet et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2013)
Article
Physics, Multidisciplinary
David T. Limmer et al.
PHYSICAL REVIEW LETTERS
(2013)
Article
Chemistry, Physical
Y. X. Gao et al.
JOURNAL OF CHEMICAL PHYSICS
(2012)
Article
Thermodynamics
Yan Qiao et al.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2011)
Article
Chemistry, Physical
Stewart K. Reed et al.
JOURNAL OF CHEMICAL PHYSICS
(2007)