skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.


Title: A molecular dynamics study of the effects of velocity and diameter on the impact behavior of zinc oxide nanoparticles
Abstract Molecular dynamics simulations of particle impact have been conducted for a ceramic with mixed ionic-covalent bonding. For these simulations, individual zinc oxide (ZnO) nanoparticles (NPs) were impacted onto a ZnO substrate to observe the effects of impact velocity (1500–3500 m s−1) and particle diameter (10, 20, and 30 nm) on particle deformation and film formation mechanisms that arise during the micro-cold spray process for producing films. The study shows that a critical impact velocity range exists, generally between 1500 and 3000 m s−1, for sticking of the NP to the substrate. Results suggest that solid-state amorphization-induced viscous flow is the primary deformation mechanism present during impact. Decreasing particle diameter and increasing impact velocity results in an increased degree of amorphization and higher local temperatures within the particle. The impact behavior of mixed ionic-covalent bonded ZnO is compared to the behavior of previously studied ionic and covalent materials.  more » « less
Award ID(s):
2102818
PAR ID:
10510005
Author(s) / Creator(s):
; ;
Publisher / Repository:
IOP Publishing
Date Published:
Journal Name:
Modelling and Simulation in Materials Science and Engineering
Volume:
31
Issue:
7
ISSN:
0965-0393
Page Range / eLocation ID:
075008
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. Abstract While in-situ underwater adhesives are highly desirable for marine exploration and underwater robotics, existing underwater adhesives suffer from significantly reduced performance compared to air-cured adhesives, mainly due to difficulties in removing interfacial water molecules. Here, we develop a pressure-sensitive in-situ underwater adhesive featuring superabsorbent particles infused with functional silane and hydrogel precursors. When injected into an underwater crack, the particles quickly absorb water, swell, and fill the crack. Mechanical pressure is applied to improve particle-particle and particle-substrate interactions, while heat is utilized to trigger thermal polymerization of the hydrogel precursors. This process creates porous adhesives via bulk polymerization and forms covalent bonding with the substrate via surface silanization. Our experiments demonstrate that mechanical pressure significantly enhances the adhesive’s stretchability (from 3 to 5), stiffness (from 37 kPa to 78 kPa), fracture toughness (from 1 kJ/m2to 7 kJ/m2), and interfacial toughness with glass substrates (from 45 J/m2to 270 J/m2). 
    more » « less
  2. Abstract Converting CO2to value‐added chemicals,e. g., CH3OH, is highly desirable in terms of the carbon cycling while reducing CO2emission from fossil fuel combustion. Cu‐based nanocatalysts are among the most efficient for selective CO2‐to‐CH3OH transformation; this conversion, however, suffers from low reactivity especially in the thermodynamically favored low temperature range. We herein report ultrasmall copper (Cu) nanocatalysts supported on crystalline, mesoporous zinc oxide nanoplate (Cu@mZnO) with notable activity and selectivity of CO2‐to‐CH3OH in the low temperature range of 200–250 °C. Cu@mZnO nanoplates are prepared based on the crystal‐crystal transition of mixed Cu and Zn basic carbonates to mesoporous metal oxides and subsequent hydrogen reduction. Under the nanoconfinement of mesopores in crystalline ZnO frameworks, ultrasmall Cu nanoparticles with an average diameter of 2.5 nm are produced. Cu@mZnO catalysts have a peak CH3OH formation rate of 1.13 mol h−1per 1 kg under ambient pressure at 246 °C, about 25 °C lower as compared to that of the benchmark catalyst of Cu−Zn−Al oxides. Our new synthetic strategy sheds some valuable insights into the design of porous catalysts for the important conversion of CO2‐to‐CH3OH. 
    more » « less
  3. de Leon, Lester (Ed.)
    AbstractRecently, we reported the discovery of a novel endoglucanase of the glycoside hydrolase family 12 (GH12), designated IfCelS12A, from the haloalkaliphilic anaerobic bacteriumIocasia fonsfrigidaestrain SP3-1, which was isolated from a hypersaline pond in the Samut Sakhon province of Thailand (ca. 2017). IfCelS12A exhibits high substrate specificity on carboxymethyl cellulose and amorphous cellulose but low substrate specificity on b-1,3;1,4-glucan. Unlike some endoglucanases of the GH12 family, IfCelS12A does not exhibit hydrolytic activity on crystalline cellulose (i.e., Avicel™). High-Pressure Liquid Chromatography (HPLC) and Thin Layer Chromatography (TLC) analyses of products resulting from IfCelS12-mediated hydrolysis indicate mode of action for this enzyme. Notably, IfCelS12A preferentially hydrolyzes cellotetraoses, cellopentaoses, and cellohexaoses with negligible activity on cellobiose or cellotriose. Kinetic analysis with cellopentaose and barely b-d-glucan as cellulosic substrates were conducted. On cellopentaose, IfCelS12A demonstrates a 16-fold increase in activity (KM = 0.27 mM;kcat = 0.36 s−1;kcat/KM = 1.34 mM−1s−1) compared to the enzymatic hydrolysis of barley b-d-glucan (KM: 0.04 mM,kcat: 0.51 s−1,kcat/KM = 0.08 mM−1s−1). Moreover, IfCelS12A enzymatic efficacy is stable in hypersaline sodium chlorids (NaCl) solutions (up to 10% NaCl). Specifically, IfCel12A retains notable activity after 24 h at 2M NaCl (10% saline solution). IfCelS12A used as a cocktail component with other cellulolytic enzymes and in conjunction with mobile sequestration platform technology offers additional options for deconstruction of ionic liquid–pretreated cellulosic feedstock. Key points•IfCelS12A from an anaerobic alkaliphile Iocasia fronsfrigidae shows salt tolerance•IfCelS12A in cocktails with other enzymes efficiently degrades cellulosic biomass•IfCelS12A used with mobile enzyme sequestration platforms enhances hydrolysis 
    more » « less
  4. Deformation experiments on hematite characterize its slip‐rate dependent frictional properties and deformation mechanisms. These data inform interpretations of slip behavior from exhumed hematite‐coated faults and present‐day deformation at depth. We used a rotary‐shear apparatus to conduct single‐velocity and velocity‐step experiments on polycrystalline specular hematite rock (∼17 μm average plate thickness) at slip rates of 0.85 μm/s to 320 mm/s, displacements of primarily 1–3 cm and up to 45 cm, and normal stresses of 5 and 8.5 MPa. The average coefficient of friction is 0.70; velocity‐step experiments indicate velocity‐strengthening to velocity‐neutral behavior at rates <1 mm/s. Scanning electron microscopy showed experimentally generated faults develop in a semi‐continuous, thin layer of red hematite gouge. Angular gouge particles have an average diameter of ∼0.7 μm, and grain size reduction during slip yields a factor of 10–100 increase in surface area. Hematite is amenable to (U‐Th)/He thermochronometry, which can quantify fault‐related thermal and mechanical processes. Comparison of hematite (U‐Th)/He dates from the undeformed material and experimentally produced gouge indicates He loss occurs during comminution at slow deformation rates without an associated temperature rise required for diffusive loss. Our results imply that, in natural fault rocks, deformation localizes within coarse‐grained hematite by stable sliding, and that hematite (U‐Th)/He dates acquired from ultracataclasite or highly comminuted gouge reflect minor He loss unrelated to thermal processes. Consequently, the magnitude of temperature rise and associated thermal resetting in hematite‐bearing fault rocks based on (U‐Th)/He thermochronometry may be overestimated if only diffusive loss of He is considered. 
    more » « less
  5. Abstract The launch of JWST opens a new window for studying the connection between metal-line absorbers and galaxies at the end of the Epoch of Reionization. Previous studies have detected absorber–galaxy pairs in limited quantities through ground-based observations. To enhance our understanding of the relationship between absorbers and their host galaxies atz> 5, we utilized the NIRCam wide-field slitless spectroscopy to search for absorber-associated galaxies by detecting their rest-frame optical emission lines (e.g., [OIII] + Hβ). We report the discovery of a Mgii-associated galaxy atz= 5.428 using data from the JWST ASPIRE program. The Mgiiabsorber is detected on the spectrum of quasar J0305–3150 with a rest-frame equivalent width of 0.74 Å. The associated galaxy has an [OIII] luminosity of 1042.5erg s−1with an impact parameter of 24.9 pkpc. The joint Hubble Space Telescope–JWST spectral energy distribution (SED) implies a stellar mass and star formation rate ofM*≈ 108.8M, star-formation rate  ≈ 10Myr−1. Its [OIII] equivalent width and stellar mass are typical of [OIII] emitters at this redshift. Furthermore, connecting the outflow starting time to the SED-derived stellar age, the outflow velocity of this galaxy is ∼300 km s−1, consistent with theoretical expectations. We identified six additional [OIII] emitters with impact parameters of up to ∼300 pkpc at similar redshifts (∣dv∣ < 1000 km s−1). The observed number is consistent with that in cosmological simulations. This pilot study suggests that systematically investigating the absorber–galaxy connection within the ASPIRE program will provide insights into the metal-enrichment history in the early Universe. 
    more » « less