Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Typical catalyst inks in proton exchange membrane fuel cells (PEMFCs) are composed of a catalyst, its support, an ionomer and a solvent and are used with solution processing approaches to manufacture conventional catalyst layers (CLs). Because of this, catalyst ink formulation and deposition processes are closely related to CL structure and performance. However, catalyst inks with ideal rheology and optimized electrochemical performances remain lacking in the large-scale application of PEMFCs. To address this, this review will summarize current progress in the formulation, characterization, modeling and deposition of catalyst inks. In addition, this review will highlight recent advancements in catalyst ink materials and discuss corresponding complex interactions. This review will also present various catalyst ink dispersion methods with insights into their stability and introduce the application of small-angle scattering and cryogenic transmission electron microscopy (cryo-TEM) technologies in the characterization of catalyst ink microstructures. Finally, recent studies in the kinetic modeling and deposition of catalyst inks will be analyzed. The formulation and the deposition process of catalyst inks determine the formation of catalyst. The interaction between the components of the catalyst ink governs the microstructure and processability of the ink, thereby affecting the microstructure and performance of the CL.

The Controllable Design of Catalyst Inks to Enhance PEMFC Performance: A Review

Engineering Catalyst Layers for Next-Generation Polymer Electrolyte Fuel Cells: A Review of Design, Materials, and Methods

It is essential to realize an expected low usage of platinum (Pt) in proton exchange membrane fuel cells (PEMFCs) for the large-scale market penetration of PEMFC-powered vehicles. As well as seeking Pt-based catalysts with a high specific activity, improving Pt utilization through structure optimization of the catalyst layer (CL) has been the main route and apparently a more practical way so far to develop high-performance low-Pt PEMFCs. Despite the significant progress achieved in the past 2-3 decades, a visible gap remains between the current Pt demand of automobile PEMFCs and the target value. To further increase Pt utilization, insights from previous studies are necessary. This review analyzes the structural factors that impact the current-generation efficiency of Pt in PEMFC electrodes in great detail, with emphasis particularly put on the mechanistic and molecule-level insights into the structural effects. The contents include the so-called local transport resistance associated with the permeation and diffusion of oxygen molecules in the ionomer film covering the Pt surface, regulation of ionomer aggregation through molecular interactions between ink components, modulation of ionomer distribution through pore size exclusion and surface electrostatic interaction of the carbon support, optimization of the coupling between the reaction and transport processes through graded composition, and the formation of highways of protons, electrons, and gas molecules through component alignment. We provide a critical analysis of the measurement methods and theoretical models assessing the local transport resistance, which is considered as a crucial issue in the current-generation efficiency of Pt in ultralow-Pt CL. Finally, new opportunities toward the further promotion of Pt utilization are proposed. These subjects and discussions should be of great significance in the rational design and precise fabrication of PEMFC electrodes, and may also inspire similar subjects in other electrochemical energy technologies such as water electrolysis, CO2 reduction, and batteries.

Pt utilization in proton exchange membrane fuel cells: structure impacting factors and mechanistic insights.

Development of high-performance roll-to-roll-coated gas-diffusion-electrode-based fuel cells

A theory-based understanding of perfluorosulfonic acid (PFSA) class of ionomer aggregation in different solvents is crucial for transitioning from empirically guided fabrication of high-performance...

Atefeh Tarokh

Papers

Atomistic MD Study of Nafion Dispersions: Role of Solvent and Counterion in the Aggregate Structure, Ionic Clustering, and Acid Dissociation