Engineering topics

Tan, Hua

Publications and source records attributed to Tan, Hua.

5 records

DOE OSTI2023

Ligand effect on switching the rate-determining step of water oxidation in atomically precise metal nanoclusters

The ligand effects of atomically precise metal nanoclusters on electrocatalysis kinetics have been rarely revealed. Herein, we employ atomically precise Au 25 nanoclusters with different ligands (i.e., para-mercaptobenzoic acid, 6-mercaptohexanoic acid, and homocysteine) as paradigm electrocatalysts to demonstrate oxygen evolution reaction rate-determining step switching through ligand engineering. Au 25 nanoclusters capped by para-mercaptobenzoic acid exhibit a better performance with nearly 4 times higher than that of Au 25 NCs capped by other two ligands. We deduce that para-mercaptobenzoic acid with a stronger electron-withdrawing ability establishes more partial positive charges on Au(I) (i.e., active sites) for facilitating feasible adsorption of OH – in alkaline media. X-ray photo-electron spectroscopy and theoretical study indicate a profound electron transfer from Au(I) to para-mercaptobenzoic acid. The Tafel slope and in situ Raman spectroscopy suggest different ligands trigger different rate-determining step for these Au 25 nanoclusters. The mechanistic insights reported here can add to the acceptance of atomically precise metal nanoclusters as effective electrocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Persistent Octrees for Parallel Mesh Refinement Through Non-Volatile Byte-Addressable Memory

We report that octree-based mesh adaptation has enabled simulations of complex physical phenomena. Existing meshing algorithms were proposed with the assumption that computer memory is volatile. Consequently, for failure recovery, the in-core algorithms need to save memory states as snapshots with slow file I/Os. The out-of-core algorithms store octants on disks for persistence. However, neither of them was designed to leverage unique characteristics of non-volatile byte-addressable memory (NVBM). In this paper, we propose a novel data structure Distributed Persistent Merged octree (DPM-octree) for both meshing and in-memory storage of persistent octrees using NVBM. It is a multi-version data structure and can recover from failures using its earlier persistent version stored in NVBM. In addition, we design a feature-directed sampling approach to help dynamically transform the DPM-octree layout for reducing NVBM-induced memory write latency. DPM-octree uses parity trees which are created using erasure coding and stored in NVBM to support low-latency in-memory octant recovery after data loss. DPM-octree has been successfully integrated with Gerris software for simulation of fluid dynamics. Finally, our experimental results with real-world scientific workloads show that DPM-octree scales up to 1.1 billion mesh elements with 1000 processors on the Titan supercomputer.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Phase transition and strength of vanadium under shock compression up to 88 GPa

A series of reverse-impact experiments were performed on vanadium at shock pressure ranging from 32 GPa to 88 GPa. Particle velocity profiles measured at sample/LiF window interface were used to estimate the sound velocities, shear modulus, and yield stress in shocked vanadium. A phase transition at ∼60.5 GPa that may be the body-centered cubic (BCC) to rhombohedral structure was identified by the discontinuity of the sound velocity against shock pressure. This transition pressure is consistent with the results from diamond anvil cell (DAC) experiments and first-principle calculations. However, present results show that the rhombohedral phase has higher strength and shear modulus than the BCC phase, which is contrast to the findings from DAC experiments and theoretical work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Dynamic frequency-domain interferometer for absolute distance measurements with high resolution

A unique dynamic frequency-domain interferometer for absolute distance measurement has been developed recently. This paper presents the working principle of the new interferometric system, which uses a photonic crystal fiber to transmit the wide-spectrum light beams and a high-speed streak camera or frame camera to record the interference stripes. Preliminary measurements of harmonic vibrations of a speaker, driven by a radio, and the changes in the tip clearance of a rotating gear wheel show that this new type of interferometer has the ability to perform absolute distance measurements both with high time- and distance-resolution.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1990

Shock induced polymorphic transition in quartz, carbon, and boron nitride

The model proposed by Ahrens (1988) to explain the mechanism of the polymorphism in silicates is revised, and the revised model is applied to the quartz/stishovite, graphite/diamond, and graphite-boron nitride (g-BN) phase transformations. In this model, a key assumption is that transformation to a high-density amorphous or possibly liquid phase which rapidly crystallized to the high-pressure phase is triggered by the high temperatures in the shear band and upon crossing the metastable extension of a melting curve. Good agreement between the calcualted results and published data is obtained. The present theory predicts the standard entropy for cubic BN to be 0.4-0.5 J/g K.

Tan, Hua↗