Engineering topics
Guo, Yang
Publications and source records attributed to Guo, Yang.
Transport of colloidal particles in microscopic porous medium analogs with surface charge heterogeneity: experiments and fundamental role of single-bead deposition
Understanding colloid transport in subsurface environments is challenging due to complex interactions between colloids, ground water, and porous media over several length scales. Here, we study the transport of colloidal particles through bead-assembled microfluidic porous media analogs (PMAs) with surface charge heterogeneity. The pore-scale dynamics of colloidal particle deposition were measured, as well as the breakthrough curves (BTC) and retention profiles (RP) of deposited colloidal particles at the scale of the entire PMA. From pore-scale experiments, the maximum surface coverage (?max = 0.51) was measured directly, from which the surface blocking function and deposition coefficient (kpore = 3.56 s-1) were obtained. Using these pore-scale parameters, the transport of colloidal particles was modeled using a one-dimensional advection-dispersion equation under the assumption of irreversible adsorption between oppositely charged beads and colloids, showing good agreement with experimental data. This work presents a new approach to fabricate chemically heterogeneous porous media in a microfluidic device that enables direct measurements of pore-scale colloidal deposition. The approach allows a quantitative prediction of colloidal breakthrough and retention via coupling of direct measurements and an advection-dispersion-deposition model.
Ring-opening and hydrodenitrogenation of indole under hydrothermal conditions over Ni, Pt, Ru, and Ni-Ru bimetallic catalysts
Here, the activity and selectivity of activated-carbon-supported Ni, Pt, Ru, and Ni-Ru bimetallic catalysts was examined for hydrothermal denitrogenation of indole. The molar yield of pyrrole ring-opening compounds, without an added hydrogen source, are in the order: Ni < Pt < Ni 90 Ru 10 < Ni 75 Ru 25 < Ni 50 Ru 50 ~ Ni 25 Ru 75 ~ Ru. Ru-containing catalysts facilitated production of hydrocarbons (hydrodenitrogenation (HDN) products) when used with added formic acid (hydrogen source). We elucidated catalytic hydrothermal HDN pathways for indole based on the product distributions and the variation of their yields with time. Hydrogenation of indole to indoline is the primary pathway and ring-opening of indoline to form alkyl anilines is faster than forming HDN products (alkyl benzenes). DFT calculations confirmed experimental activity trends, showing Ru is more active than Ni for indole ring opening and for o-toluidine deamination. If no hydrogen source is present, directly breaking the N-C bond in the pyrrole ring is more favorable than breaking the C-N bond with an aromatic carbon. If a H source is provided, the pyrrole ring hydrogenates first, forming indoline, followed by cleavage of the C-N bond.
First-principles search for alloying elements that increase corrosion resistance of Mg with second-phase particles of transition metal impurities
A significant challenge for applications of Mg alloys is their poor corrosion resistance and hence Mg alloys designs with built-in corrosion resistance are of significant interest. Corrosion can result from the coupling of anodic dissolution of Mg and cathodic reduction of water on impurities such as Iron (Fe)-rich second-phase particles. Experiments have shown that small quantities of Arsenic (As) or Germanium (Ge) can inhibit Mg corrosion, possibly slowing the hydrogen evolution reaction (HER) as the cathodic reaction on Fe surfaces. Since a broader experimental search across the periodic table for other Mg corrosion inhibiting elements is unavailable, we designed thermodynamic and HER criteria, and used high-throughput computations to search a pool of 68 elements including As and Ge that can segregate from bulk Mg to surfaces of Fe particles and impede the HER there. Our computational procedure predicts that six p-block elements meet these criteria, and they rank according to their ability to reduce H adsorption energies and the HER rate as follows: As > Ge > Si > Ga > P ≈ Al. Results for As, the most effective corrosion-inhibiting element, and Ge are in qualitative accord with recent experiments. Further, while none of the 68 elements was found to enhance H adsorption, the six p-block elements reduce H adsorption via strong orbital overlap (Pauli repulsion) between their outer-shell orbitals and the s orbitals of H adsorbates. These p-block elements are also found to have the potential to reduce HER on surfaces of Ni second-phase particles in Mg according to the same criteria, but not on surfaces of Cu second-phase particles.
Molecular-channel driven actuator with considerations for multiple configurations and color switching
The ability to achieve simultaneous intrinsic deformation with fast response in commercially available materials that can safely contact skin continues to be an unresolved challenge for artificial actuating materials. Rather than using a microporous structure, here we show an ambient-driven actuator that takes advantage of inherent nanoscale molecular channels within a commercial perfluorosulfonic acid ionomer (PFSA) film, fabricated by simple solution processing to realize a rapid response, self-adaptive, and exceptionally stable actuation. Selective patterning of PFSA films on an inert soft substrate (polyethylene terephthalate film) facilitates the formation of a range of different geometries, including a 2D (two-dimensional) roll or 3D (three-dimensional) helical structure in response to vapor stimuli. Chemical modification of the surface allowed the development of a kirigami-inspired single-layer actuator for personal humidity and heat management through macroscale geometric design features, to afford a bilayer stimuli-responsive actuator with multicolor switching capability.
QUANTIFYING THE TOPOLOGY AND EVOLUTION OF A MAGNETIC FLUX ROPE ASSOCIATED WITH MULTI-FLARE ACTIVITIES
Magnetic flux ropes (MFRs) play an important role in solar activities. The quantitative assessment of the topology of an MFR and its evolution is crucial for a better understanding of the relationship between the MFR and associated activities. In this paper, we investigate the magnetic field of active region (AR) 12017 from 2014 March 28–29, during which time 12 flares were triggered by intermittent eruptions of a filament (either successful or confined). Using vector magnetic field data from the Helioseismic and Magnetic Imager on board the Solar Dynamics Observatory , we calculate the magnetic energy and helicity injection in the AR, and extrapolate the 3D magnetic field with a nonlinear force-free field model. From the extrapolations, we find an MFR that is cospatial with the filament. We further determine the configuration of this MFR from the closed quasi-separatrix layer (QSL) around it. Then, we calculate the twist number and the magnetic helicity for the field lines composing the MFR. The results show that the closed QSL structure surrounding the MFR becomes smaller as a consequence of flare occurrence. We also find that the flares in our sample are mainly triggered by kink instability. Moreover, the twist number varies more sensitively than other parameters with the occurrence of flares.
CHAIN RECONNECTIONS OBSERVED IN SYMPATHETIC ERUPTIONS
The nature of various plausible causal links between sympathetic events is still a controversial issue. In this work, we present multiwavelength observations of sympathetic eruptions, associated flares, and coronal mass ejections (CMEs) occurring on 2013 November 17 in two close active regions. Two filaments, i.e., F1 and F2, are observed in between the active regions. Successive magnetic reconnections, caused for different reasons (flux cancellation, shear, and expansion) have been identified during the whole event. The first reconnection occurred during the first eruption via flux cancellation between the sheared arcades overlying filament F2, creating a flux rope and leading to the first double-ribbon solar flare. During this phase, we observed the eruption of overlying arcades and coronal loops, which leads to the first CME. The second reconnection is believed to occur between the expanding flux rope of F2 and the overlying arcades of filament F1. We suggest that this reconnection destabilized the equilibrium of filament F1, which further facilitated its eruption. The third stage of reconnection occurred in the wake of the erupting filament F1 between the legs of the overlying arcades. This may create a flux rope and the second double-ribbon flare and a second CME. The fourth reconnection was between the expanding arcades of the erupting filament F1 and the nearby ambient field, which produced the bi-directional plasma flows both upward and downward. Observations and a nonlinear force-free field extrapolation confirm the possibility of reconnection and the causal link between the magnetic systems.
SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory
Multi-reference (MR) electronic structure methods, such as MR configuration interaction or MR perturbation theory, can provide reliable energies and properties for many molecular phenomena like bond breaking, excited states, transition states or magnetic properties of transition metal complexes and clusters. However, owing to their inherent complexity, most MR methods are still too computationally expensive for large systems. Therefore the development of more computationally attractive MR approaches is necessary to enable routine application for large-scale chemical systems. Among the state-of-the-art MR methods, second-order N-electron valence state perturbation theory (NEVPT2) is an efficient, size-consistent, and intruder-state-free method. However, there are still two important bottlenecks in practical applications of NEVPT2 to large systems: (a) the high computational cost of NEVPT2 for large molecules, even with moderate active spaces and (b) the prohibitive cost for treating large active spaces. In this work, we address problem (a) by developing a linear scaling “partially contracted” NEVPT2 method. This development uses the idea of domain-based local pair natural orbitals (DLPNOs) to form a highly efficient algorithm. As shown previously in the framework of single-reference methods, the DLPNO concept leads to an enormous reduction in computational effort while at the same time providing high accuracy (approaching 99.9% of the correlation energy), robustness, and black-box character. In the DLPNO approach, the virtual space is spanned by pair natural orbitals that are expanded in terms of projected atomic orbitals in large orbital domains, while the inactive space is spanned by localized orbitals. The active orbitals are left untouched. Our implementation features a highly efficient “electron pair prescreening” that skips the negligible inactive pairs. The surviving pairs are treated using the partially contracted NEVPT2 formalism. A detailed comparison between the partial and strong contraction schemes is made, with conclusions that discourage the strong contraction scheme as a basis for local correlation methods due to its non-invariance with respect to rotations in the inactive and external subspaces. A minimal set of conservatively chosen truncation thresholds controls the accuracy of the method. With the default thresholds, about 99.9% of the canonical partially contracted NEVPT2 correlation energy is recovered while the crossover of the computational cost with the already very efficient canonical method occurs reasonably early; in linear chain type compounds at a chain length of around 80 atoms. Calculations are reported for systems with more than 300 atoms and 5400 basis functions.
Validity of Five Satellite-Based Latent Heat Flux Algorithms for Semi-arid Ecosystems
Accurate estimation of latent heat flux (LE) is critical in characterizing semiarid ecosystems. Many LE algorithms have been developed during the past few decades. However, the algorithms have not been directly compared, particularly over global semiarid ecosystems. In this paper, we evaluated the performance of five LE models over semiarid ecosystems such as grassland, shrub, and savanna using the Fluxnet dataset of 68 eddy covariance (EC) sites during the period 2000–2009. We also used a modern-era retrospective analysis for research and applications (MERRA) dataset, the Normalized Difference Vegetation Index (NDVI) and Fractional Photosynthetically Active Radiation (FPAR) from the moderate resolution imaging spectroradiometer (MODIS) products; the leaf area index (LAI) from the global land surface satellite (GLASS) products; and the digital elevation model (DEM) from shuttle radar topography mission (SRTM30) dataset to generate LE at region scale during the period 2003–2006. The models were the moderate resolution imaging spectroradiometer LE (MOD16) algorithm, revised remote sensing based Penman–Monteith LE algorithm (RRS), the Priestley–Taylor LE algorithm of the Jet Propulsion Laboratory (PT-JPL), the modified satellite-based Priestley–Taylor LE algorithm (MS-PT), and the semi-empirical Penman LE algorithm (UMD). Direct comparison with ground measured LE showed the PT-JPL and MS-PT algorithms had relative high performance over semiarid ecosystems with the coefficient of determination (R2) ranging from 0.6 to 0.8 and root mean squared error (RMSE) of approximately 20 W/m 2 . Empirical parameters in the structure algorithms of MOD16 and RRS, and calibrated coefficients of the UMD algorithm may be the cause of the reduced performance of these LE algorithms with R2 ranging from 0.5 to 0.7 and RMSE ranging from 20 to 35 W/m 2 for MOD16, RRS and UMD. Sensitivity analysis showed that radiation and vegetation terms were the dominating variables affecting LE Fluxes in global semiarid ecosystem.
Partial oxidation of landfill leachate in supercritical water: Optimization by response surface methodology
Highlights: • Partial oxidation of landfill leachate in supercritical water was investigated. • The process was optimized by Box–Behnken design and response surface methodology. • GY{sub H2}, TRE and CR could exhibit up to 14.32 mmol·gTOC{sup −1}, 82.54% and 94.56%. • Small amounts of oxidant can decrease the generation of tar and char. - Abstract: To achieve the maximum H{sub 2} yield (GY{sub H2}), TOC removal rate (TRE) and carbon recovery rate (CR), response surface methodology was applied to optimize the process parameters for supercritical water partial oxidation (SWPO) of landfill leachate in a batch reactor. Quadratic polynomial models for GY{sub H2}, CR and TRE were established with Box–Behnken design. GY{sub H2}, CR and TRE reached up to 14.32 mmol·gTOC{sup −1}, 82.54% and 94.56% under optimum conditions, respectively. TRE was invariably above 91.87%. In contrast, TC removal rate (TR) only changed from 8.76% to 32.98%. Furthermore, carbonate and bicarbonate were the most abundant carbonaceous substances in product, whereas CO{sub 2} and H{sub 2} were the most abundant gaseous products. As a product of nitrogen-containing organics, NH{sub 3} has an important effect on gas composition. The carbon balance cannot be reached duo to the formation of tar and char. CR increased with the increase of temperature and oxidation coefficient.
ON THE 2012 OCTOBER 23 CIRCULAR RIBBON FLARE: EMISSION FEATURES AND MAGNETIC TOPOLOGY
Circular ribbon flares are usually related to spine-fan type magnetic topology containing null points. In this paper, we investigate an X-class circular ribbon flare on 2012 October 23, using the multiwavelength data from the Solar Dynamics Observatory, Hinode, and RHESSI. In Ca ii H emission, the flare showed three ribbons with two highly elongated ones inside and outside a quasi-circular one, respectively. A hot channel was displayed in the extreme-ultraviolet emissions that infers the existence of a magnetic flux rope. Two hard X-ray (HXR) sources in the 12–25 keV energy band were located at the footpoints of this hot channel. Using a nonlinear force-free magnetic field extrapolation, we identify three topological structures: (1) a three-dimensional null point, (2) a flux rope below the fan of the null point, and (3) a large-scale quasi-separatrix layer (QSL) induced by the quadrupolar-like magnetic field of the active region. We find that the null point is embedded within the large-scale QSL. In our case, all three identified topological structures must be considered to explain all the emission features associated with the observed flare. Besides, the HXR sources are regarded as the consequence of the reconnection within or near the border of the flux rope.