Coarse-grained hybrid Monte Carlo/molecular dynamics simulations of the nanophase separated morphology of polysulfone grafted with phosphonated sidechain for proton exchange membrane fuel cells

2021 ◽  
Author(s):  
Dongqing Zhang ◽  
Liuming Yan ◽  
Baohua Yue ◽  
Yidong Hu ◽  
Zhaomin Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Fuel Cells ◽  
Molecular Dynamics Simulations ◽  
Proton Exchange Membrane ◽  
Proton Exchange ◽  
Coarse Grained ◽  
Hybrid Monte Carlo ◽  
Dynamics Simulations ◽  
Exchange Membrane

Simple pair-wise interactions for hybrid Monte Carlo–molecular dynamics simulations of titania/yttria-doped iron

2013 ◽  
Vol 25 (5) ◽  
pp. 055402 ◽  
Author(s):  
Karl D Hammond ◽  
Hyon-Jee Lee Voigt ◽  
Lauren A Marus ◽  
Niklas Juslin ◽  
Brian D Wirth
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulations ◽  
Hybrid Monte Carlo ◽  
Dynamics Simulations ◽  
Simple Pair

scholarly journals Multiscale Molecular Dynamics Simulations of Fuel Cell Nanocatalyst Plasma Sputtering Growth and Deposition

Energies ◽  
2020 ◽  
Vol 13 (14) ◽  
pp. 3584
Author(s):  
Pascal Brault
Keyword(s):  
Molecular Dynamics ◽  
Fuel Cell ◽  
Molecular Dynamics Simulations ◽  
Proton Exchange Membrane ◽  
Porous Electrode ◽  
Plasma Pressure ◽  
Proton Exchange ◽  
Plasma Sputtering ◽  
Plasma Phase ◽  
Dynamics Simulations

Molecular dynamics simulations (MDs) are carried out for predicting platinum Proton Exchange Membrane (PEM) fuel cell nanocatalyst growth on a model carbon electrode. The aim is to provide a one-shot simulation of the entire multistep process of deposition in the context of plasma sputtering, from sputtering of the target catalyst/transport to the electrode substrate/deposition on the porous electrode. The plasma processing reactor is reduced to nanoscale dimensions for tractable MDs using scale reduction of the plasma phase and requesting identical collision numbers in experiments and the simulation box. The present simulations reproduce the role of plasma pressure for the plasma phase growth of nanocatalysts (here, platinum).

scholarly journals Penetration of Hydrogen into Polymer Electrolyte Membrane for Fuel Cells by Quantum and Molecular Dynamics Simulations

Polymers ◽  
2021 ◽  
Vol 13 (6) ◽  
pp. 947
Author(s):  
JinHyeok Cha ◽  
Wooju Lee ◽  
Jihye Baek
Keyword(s):  
Molecular Dynamics ◽  
Fuel Cells ◽  
Molecular Dynamics Simulations ◽  
Structural Difference ◽  
Proton Exchange ◽  
Side Chain ◽  
Chain Polymer ◽  
Electrolyte Membrane ◽  
Penetration Ratio ◽  
Dynamics Simulations

The advent of the Hydrogen Society created great interest around hydrogen-based energy a decade ago, with several types of vehicles based on hydrogen fuel cells already being produced in the automotive sector. For highly efficient fuel cell systems, the control of hydrogen inside a polymer-based electrolyte membrane is crucial. In this study, we investigated the molecular behavior of hydrogen inside a polymer-based proton-exchange membrane, using quantum and molecular dynamics simulations. In particular, this study focused on the structural difference of the pendent-like side chain polymer, resulting in the penetration ratio of hydrogen into the membrane deriving from the penetration depth of the membrane’s thickness while keeping the simulation time constant. The results reveal that the penetration ratio of the polymer with a shorter side chain was higher than that with the longer side chain. This was justified via two perspectives; electrostatic and van der Waals molecular interactions, and the structural difference of the polymers resulting in the free volume and different behavior of the side chain. In conclusion, we found that a longer side chain is more trembling and acts as an obstruction, dominating the penetration of hydrogen inside the polymer membrane.

Parameterization of Divalent Cations for Coarse-Grained Simulations

2020 ◽  
Author(s):  
Florencia Klein ◽  
Daniela Cáceres-Rojas ◽  
Monica Carrasco ◽  
Juan Carlos Tapia ◽  
Julio Caballero ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Metal Ions ◽  
Molecular Dynamics Simulations ◽  
Divalent Cations ◽  
Computational Cost ◽  
Data Bank ◽  
Coarse Grained ◽  
Interaction Parameters ◽  
Dynamics Simulations ◽  
Dynamical Description

<p>Although molecular dynamics simulations allow for the study of interactions among virtually all biomolecular entities, metal ions still pose significant challenges to achieve an accurate structural and dynamical description of many biological assemblies. This is particularly the case for coarse-grained (CG) models. Although the reduced computational cost of CG methods often makes them the technique of choice for the study of large biomolecular systems, the parameterization of metal ions is still very crude or simply not available for the vast majority of CG- force fields. Here, we show that incorporating statistical data retrieved from the Protein Data Bank (PDB) to set specific Lennard-Jones interactions can produce structurally accurate CG molecular dynamics simulations. Using this simple approach, we provide a set of interaction parameters for Calcium, Magnesium, and Zinc ions, which cover more than 80% of the metal-bound structures reported on the PDB. Simulations performed using the SIRAH force field on several proteins and DNA systems show that using the present approach it is possible to obtain non-bonded interaction parameters that obviate the use of topological constraints. </p>

Highly proton conductive membranes based on carboxylated cellulose nanofibres and their performance in proton exchange membrane fuel cells

2019 ◽  
Author(s):  
Valentina Guccini ◽  
Annika Carlson ◽  
Shun Yu ◽  
Göran Lindbergh ◽  
Rakel Wreland Lindström ◽  
...  
Keyword(s):  
Fuel Cells ◽  
Fuel Cell ◽  
Surface Charge ◽  
Proton Exchange Membrane ◽  
Membrane Surface ◽  
Proton Exchange ◽  
Membrane Thickness ◽  
Fuel Cell Performance ◽  
Cellulose Nanofibres ◽  
Exchange Membrane

The performance of thin carboxylated cellulose nanofiber-based (CNF) membranes as proton exchange membranes in fuel cells has been measured in-situ as a function of CNF surface charge density (600 and 1550 µmol g<sup>-1</sup>), counterion (H<sup>+</sup>or Na<sup>+</sup>), membrane thickness and fuel cell relative humidity (RH 55 to 95 %). The structural evolution of the membranes as a function of RH as measured by Small Angle X-ray scattering shows that water channels are formed only above 75 % RH. The amount of absorbed water was shown to depend on the membrane surface charge and counter ions (Na<sup>+</sup>or H<sup>+</sup>). The high affinity of CNF for water and the high aspect ratio of the nanofibers, together with a well-defined and homogenous membrane structure, ensures a proton conductivity exceeding 1 mS cm<sup>-1</sup>at 30 °C between 65 and 95 % RH. This is two orders of magnitude larger than previously reported values for cellulose materials and only one order of magnitude lower than Nafion 212. Moreover, the CNF membranes are characterized by a lower hydrogen crossover than Nafion, despite being ≈ 30 % thinner. Thanks to their environmental compatibility and promising fuel cell performance the CNF membranes should be considered for new generation proton exchange membrane fuel cells.<br>

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