Modeling and Simulation for Fuel Cell Polymer  Electrolyte Membrane

Morohoshi, Kei; Hayashi, Takahiro

doi:10.3390/polym5010056

Cited by 27 publications

(15 citation statements)

References 32 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Polyelectrolyte membranes such as Nafion are essential for more environmentally friendly fuel cell vehicles (Nakajima and Groult, 2005;Morohoshi and Hayashi, 2013).…”

Section: High-tech Applicationsmentioning

confidence: 99%

Selected physicochemical aspects of poly- and perfluoroalkylated substances relevant to performance, environment and sustainability—Part one

Krafft

Riess²

2015

Chemosphere

225

119

View full text Add to dashboard Cite

“…Polyelectrolyte membranes such as Nafion are essential for more environmentally friendly fuel cell vehicles (Nakajima and Groult, 2005;Morohoshi and Hayashi, 2013).…”

Section: High-tech Applicationsmentioning

confidence: 99%

Selected physicochemical aspects of poly- and perfluoroalkylated substances relevant to performance, environment and sustainability—Part one

Krafft

Riess²

2015

Chemosphere

225

119

View full text Add to dashboard Cite

“…Most atomistic simulation studies have primarily focused on the solid state of ionomers in PEMs and CLs with a water volume fraction significantly below 50%. The proton and oxygen transport properties and mechanisms in ionomers were investigated using all‐atom MD simulations, while the morphology of PFSA membranes was studied using mesoscale simulations such as self‐consistent mean field theory, dissipative particle dynamics, and coarse‐grained MD (CGMD) …”

Section: Introductionmentioning

confidence: 99%

Nafion Ionomer Dispersion in Mixtures of 1‐Propanol and Water Based on the Martini Coarse‐Grained Model

Mabuchi

Huang

Tokumasu

2020

Journal of Polymer Science

View full text Add to dashboard Cite

The self-assembly of Nafion ionomer in a mixture of 1-propanol (NPA) and water was investigated using coarsegrained molecular dynamics simulations. Ionomer formation into cylindrical bundle-like aggregates is observed when the ionomer chain size is sufficiently large. The size of ionomer bundles decreases (the diameter decreased from~2.5 to~1.9 nm) with increasing NPA content, which indicates that the ionomers tend to be more dispersed at higher NPA content. The results of simulations are in good quantitative agreement with the stable size of an ionomer bundle estimated from our free energy calculations as well as the available experimental data. Furthermore, in contrast to the polarizable NPA model, the standard nonpolarizable NPA model shows the opposite trend that the ionomer size increases with increasing NPA content because of a higher localization of hydronium ions at the bundle surface, revealing that the polarization effect plays a significant role in determining the aggregation behaviors. The present study provides insight into the control of ionomer self-assembly toward obtaining targeted structures for specific purposes.

show abstract

“…Also, the set of random numbers ζ ij does not change within a time step in accordance with the characteristics of the Wiener process for all the time integration schemes. The simulations were implemented for the time increments, ∆t ranging between 0.005 and 0.1, which includes those used in a number of DPD studies [5,[31][32][33][34]. Also, each of them were performed at least 1000 DPD time (t).…”

Section: Simulation Detailsmentioning

confidence: 99%

Temperature Error Reduction of DPD Fluid by Using Partitioned Runge-Kutta Time Integration Scheme

Yamada

Itoh

Morinishi

et al. 2019

Fluids

View full text Add to dashboard Cite

This study puts emphasis on reducing the temperature error of dissipative particle dynamics (DPD) fluid by directly applying a minimal-stage third-order partitioned Runge-Kutta (PRK3) method to the time integration, which does not include any of additional governing equations and change in the DPD thermostat formulation. The error is estimated based on the average values of both kinetic and configurational temperatures. The result shows that the errors in both temperatures errors are greatly reduced by using the PRK3 scheme as comparing them to those of previous studies. Additionally, the comparison among three different PRK3 schemes demonstrates our recent findings that the symplecticity conservation of the system is important to reduce the temperature error of DPD fluid especially for large time increments. The computational efficiencies are also estimated for the PRK3 scheme as well as the existing ones. It was found from the estimation that the simulation using the PRK3 scheme is more than twice as efficient as those using the existing ones. Finally, the roles of both kinetic and configurational temperatures as error indicators are discussed by comparing them to the velocity autocorrelation function and the radial distribution function. It was found that the errors of these temperatures involve different characteristics, and thus both temperatures should be taken into account to comprehensively evaluate the numerical error of DPD.

show abstract

Modeling and Simulation for Fuel Cell Polymer Electrolyte Membrane

Cited by 27 publications

References 32 publications

Selected physicochemical aspects of poly- and perfluoroalkylated substances relevant to performance, environment and sustainability—Part one

Selected physicochemical aspects of poly- and perfluoroalkylated substances relevant to performance, environment and sustainability—Part one

Nafion Ionomer Dispersion in Mixtures of 1‐Propanol and Water Based on the Martini Coarse‐Grained Model

Temperature Error Reduction of DPD Fluid by Using Partitioned Runge-Kutta Time Integration Scheme

Contact Info

Product

Resources

About