Engineering topics

Li, Zhi

Publications and source records attributed to Li, Zhi.

35 records · Page 2

DOE OSTI2022

Estimation of High-Altitude Electromagnetic Pulse Signal Leakage into Power Generation Facilities: Simulations and Measurements

The coupling of early-time high-altitude electromagnetic pulse signals into a power generation facility was investigated. This study encompasses both electromagnetic simulation and on-site experimental efforts that are relevant to shielding effectiveness estimation with a passive technique. As an initial step in understanding the attenuation models involved, simulations were carried out as a function of frequency, building properties, and signal incidence angle. Testing was then performed at the US Department of Energy’s Oak Ridge National Laboratory campus to identify the equipment needed for signal collection and to fine-tune the experimental procedure. Finally, as an application of the models and methods presented, measurements were conducted at a power generation plant to derive the field transfer functions and coupled high-altitude electromagnetic pulse waveforms for various locations within the facility.

42 ENGINEERING↗

DOE OSTI2022

Immunity Study: Port Impedance Measurement of PMU and PCI testing under EMP

Phasor Measurement Units (PMUs) are critical for the Wide Area Measurement System (WAMS), especially for real-time grid monitoring, disturbance location, and situation awareness. Once they are damaged, the stable operation of the power system will be affected directly and greatly. Therefore, it is urgent and necessary to study their immunity to electromagnetic pulse (EMP) events. In this paper, an effective impedance measurement scheme is proposed for port impedance measurement of PMU. The equivalent non-uniform transmission line model is established to eliminate the impact of the fixture in the de-embedding process. Then circuit of pulsed current generator is established to generate damping sinusoid and double exponential wave applied to the port. Finally, by using measured impedance as a load of the generator, the voltage and current responses of different ports are calculated in the pulsed current injection (PCI) testing simulation. Results show that common-mode impedance is large and differential mode impedance is small. The critical condition will appear in the common mode for voltage and differential mode for current.

Zhang, Liang↗

DOE OSTI2022

Port Impedance Measurement and Current Injection Response Analysis for PLCs

Programmable Logic Controllers (PLCs) are used to control devices throughout the power system since they have fast control capabilities and can utilize multiple types of communication interfaces. Therefore, studying and mitigating their vulnerabilities to electromagnetic pulse is important for the reliability of PLC operations. Here, in this paper, an effective impedance measurement scheme is proposed and demonstrated for three PLCs to estimate their susceptibility to an electromagnetic pulse. The equivalent non-uniform transmission line model is established to eliminate the impact of the fixture in the de-embedding process. Then different parameters of the impedance measurement setup are explored. Based on the measured impedance, the equivalent circuit is established to calculate the response of the device when subjected to the electromagnetic pulse. The voltage and current responses of different interfaces are compared utilizing the developed pulsed Current Injection (CI) method. Finally, the impedance measurement scheme is verified through testing using three measuring instruments. And the CI simulation experiments reveal the characteristics and susceptibilities of different PLCs interfaces, indicating that some protection measures are required for the reliable operation of the PLC.

42 ENGINEERING↗

DOE OSTI2022

Disentangling error structures of precipitation datasets using decision trees

Characterizing error structures in precipitation products not only facilitates their proper applications for scientific and practical purposes but also helps improve their retrieval algorithms and processing methods. Despite the fact that multiple precipitation products have been assessed in the literature, factors that affect their error structures remain inadequately addressed. By interpreting 60 binary decision trees, this study disentangles the error characteristics of precipitation products in terms of their spatiotemporal patterns and geographical factors. Three independent precipitation products - two satellite-based and one reanalysis datasets: the Integrated Multi-satellitE Retrievals for GPM (Global Precipitation Measurement) late run (IMERG-L), Soil Moisture to Rain-Advanced SCATterometer (SM2RAIN-ASCAT), and the Modern-Era Retrospective analysis for Research and Applications, Version 2 uncorrected precipitation output (MERRA2-UC), are evaluated across the contiguous United States from 2010 to 2019. Here, the ground-based Stage IV precipitation dataset is used as the ground truth. Results indicate that the MERRA2-UC outperforms the IMERG-L and SM2RAIN-ASCAT with higher accuracy and more stable interannual patterns for the analysis period. Decision trees cross-assess three spatiotemporal factors and find that the underestimation of MERRA2-UC occurs in the east of the Rocky Mountains, and SM2RAIN-ASCAT underestimates precipitation over high latitudes, especially in winter. Additionally, the decision tree method ascribes system errors to nine different geographical characteristics, of which the distance to the coast, soil type, and DEM are the three dominant features. On the other hand, the land cover type, topography position index, and aspect are three relatively weak factors.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Intensity Modulated Fiber Optic Sensor: A Novel Grid Measurement Unit

This paper presents a novel approach to physical displacement-based power grid measuring via an Intensity Modulated Fiber Optic Sensor (IMFOS). An IMFOS utilizes one fiber to transmit the intensity modulation light from its Electro-Optic controller to a fiber optic probe. The power grid voltage and current can induce physical displacements in transducers via the piezoelectric effect and the Lorentz law, respectively, which then result in a distance change between the optical probe and the reflective surface of the transducers. In parallel, multiple fibers are used to collect the reflective light for electro-optic conversion. Furthermore, a National Instruments-based characterization platform is set up for performance evaluation. Here, the testing result demonstrates that the IMFOS is immune to the inherent DC and low-frequency saturation issues prevalent in conventional potential and current transformers. Finally, the IMFOS is implemented in a Universal Grid Analyzer to illustrate its applicability for phasor estimation in actual power grids.

42 ENGINEERING↗

DOE OSTI2022

Spatiotemporal Route to Understanding Metal Halide Perovskitoid Crystallization

Here, a spatiotemporal experimental route is reported for the antisolvent vapor diffusion crystal growth of metal halide perovskitoids. A computational analysis combining automated image capture and diffusion modeling enables the determination of the critical concentrations required for nucleation and crystal growth from a single experiment. Five different solvent systems and ten distinct organic ammonium iodide salts were investigated with lead iodide, from which nine previously unreported compounds were discovered. Automated image capture of the mother liquor and antisolvent vials was used to determine changes in solution meniscus positions and detect the nucleation event location. Matching the observations to a numerical solution of Fick's second law diffusion model enables the calculation of reactant, solvent, and antisolvent concentrations at both the time and position of the first stable nucleation and crystal growth. A machine learning model was trained on the resulting data, and it reveals solvent- and amine-specific crystallization tendencies. Solvent systems that interact more weakly with dissolved lead species promote crystallization, while those with stronger interactions can prevent crystallization through increased solubilities. Organic amines that interact more strongly with inorganic components and exhibit greater rigidity are more likely to be incorporated into crystalline products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Microgrid Assisted Design for Remote Areas

In this work, we present a three-stage multiobjective mixed-integer linear programming (MILP) for the optimal expansion planning and operation of isolated multienergy microgrids in remote areas. By selecting the optimal distributed generators (DGs) and energy storage systems (ESSs) mix selection, siting, sizing, and scheduling in the remote microgrid, the proposed model is targeted to minimize the annualized total cost of microgrids while enhancing the performance of the system, i.e., minimizing the voltage deviations and line power loss. To represent the electricity and heat flow between generation resources and various electrical, heating, and cooling loads in the isolated microgrid, linearized power flow, and heat flow constraints are employed in the proposed optimization model. The available capacity of DGs and ESSs are modeled as discrete constants instead of continuous variables for practical purpose. Numerical simulation results on a remote microgrid consisting of DGs, ESSs, and various loads validate the proposed method.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

High Thermoelectric Performance in Chalcopyrite Cu 1-x Ag x GaTe 2 –ZnTe: Nontrivial Band Structure and Dynamic Doping Effect

The understanding of thermoelectric properties of ternary I–III–VI 2 type (I = Cu, Ag; III = Ga, In; and VI = Te) chalcopyrites is less well developed. Although their thermal transport properties are relatively well studied, the relationship between the electronic band structure and charge transport properties of chalcopyrites has been rarely discussed. In this study, we reveal the unusual electronic band structure and the dynamic doping effect that could underpin the promising thermoelectric properties of Cu 1–x Ag x GaTe 2 compounds. Density functional theory (DFT) calculations and electronic transport measurements suggest that the Cu 1–x Ag x GaTe 2 compounds possess an unusual non-parabolic band structure, which is important for obtaining a high Seebeck coefficient. Moreover, a mid-gap impurity level was also observed in Cu 1–x Ag x GaTe 2 , which leads to a strong temperature-dependent carrier concentration and is able to regulate the carrier density at the optimized value for a wide temperature region and thus is beneficial to obtaining the high power factor and high average ZT of Cu 1–x Ag x GaTe 2 compounds. We also demonstrate a great improvement in the thermoelectric performance of Cu 1–x Ag x GaTe 2 by introducing Cu vacancies and ZnTe alloying. The Cu vacancies are effective in increasing the hole density and the electrical conductivity, while ZnTe alloying reduces the thermal conductivity. As a result, a maximum ZT of 1.43 at 850 K and a record-high average ZT of 0.81 for the Cu 0.68 Ag 0.3 GaTe 2 –0.5%ZnTe compound are achieved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Hidden Local Symmetry Breaking in Silver Diamondoid Compounds is Root Cause of Ultralow Thermal Conductivity

Typically, conventional structure transitions occur from a low symmetry state to a higher symmetry state upon warming. In this work, an unexpected local symmetry breaking in the tetragonal diamondoid compound AgGaTe 2 is reported, which, upon warming, evolves continuously from an undistorted ground state to a locally distorted state while retaining average crystallographic symmetry. This is a rare phenomenon previously referred to as emphanisis. This distorted state, caused by the weak sd 3 orbital hybridization of tetrahedral Ag atoms, causes their displacement off the tetrahedron center and promotes a global distortion of the crystal structure resulting in strong acoustic–optical phonon scattering and an ultralow lattice thermal conductivity of 0.26 W m –1 K –1 at 850 K in AgGaTe 2 . Here, the findings explain the underlying reason for the unexpectedly low thermal conductivities of silver-based compounds compared to copper-based analogs and provide a guideline to suppressing heat transport in diamondoid and other materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Homologous Alkali Metal Copper Rare-Earth Chalcogenides A 2 Cu 2 n Ln 4 Q 7+ n ( n = 1, 2, 3)

Twenty-seven new members of the A 2 Cu 2n Ln 4 Q 7+n (A = Cs, Rb; Ln = La-Nd, Sm, Gd-Yb; Q = S, Se) homologous series were synthesized in one of three structural types (indicated by n = 1, 2, 3). All the compounds contained 3D frameworks with alkali-metal-containing tunnels. For each increment in n, one Cu 2 Q was added, which was incorporated into the framework as an edge-sharing tetrahedron by replacing a square planar chalcogenide site. High-throughput DFT calculations predicted many of the phases to be thermodynamically stable. These predictions were compared with the synthesis results for the phases formed in each composition space. In the syntheses, heavier lanthanides showed a preference to start forming the n = 3 ACu 3 Ln 2 Q 5 , which is consistent with the predictions. RbCuNd 2 Se 4 and RbCuTb 2 Se 4 were found to be thermally stable under vacuum at temperatures up to 1000 °C. Optical measurements revealed band gaps of 1.55(5) and 1.62(5) eV for CsCuCe 2 Se 4 and RbCuTb 2 Se 4 , respectively, and a work function of 4.83(5) eV for CsCuPr 2 Se 4 . Additionally, some n = 3 ACu 3 Ln 2 Qs compounds exhibit a negative phonon mode because of a copper atom coordination, which may distort to a trigonal planar geometry at sufficiently low temperatures. The dynamic instabilities and the predicted distortion in the copper tetrahedra for the n = 3 ACu 3 Ln 2 Q 5 compounds were found to have a linear relationship with the atomic number of the lanthanides and the electronegativity of the lanthanides. In conclusion, the A 2 Cu 2 n Ln 4 Q 7+n compounds can potentially find application as high-temperature thermoelectric materials and other semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Multidisciplinary Constraints on the Thermal‐Chemical Boundary Between Earth's Core and Mantle

Abstract Heat flux from the core to the mantle provides driving energy for mantle convection thus powering plate tectonics, and contributes a significant fraction of the geothermal heat budget. Indirect estimates of core‐mantle boundary heat flow are typically based on petrological evidence of mantle temperature, interpretations of temperatures indicated by seismic travel times, experimental measurements of mineral melting points, physical mantle convection models, or physical core convection models. However, previous estimates have not consistently integrated these lines of evidence. In this work, an interdisciplinary analysis is applied to co‐constrain core‐mantle boundary heat flow and test the thermal boundary layer (TBL) theory. The concurrence of TBL models, energy balance to support geomagnetism, seismology, and review of petrologic evidence for historic mantle temperatures supports Q CMB ∼15 TW, with all except geomagnetism supporting as high as ∼20 TW. These values provide a tighter constraint on core heat flux relative to previous work. Our work describes the seismic properties consistent with a TBL, and supports a long‐lived basal mantle molten layer through much of Earth's history.

58 GEOSCIENCES↗

DOE OSTI2022

Active meta-learning for predicting and selecting perovskite crystallization experiments

Autonomous experimentation systems use algorithms and data from prior experiments to select and perform new experiments in order to meet a specified objective. In most experimental chemistry situations, there is a limited set of prior historical data available, and acquiring new data may be expensive and time consuming, which places constraints on machine learning methods. Active learning methods prioritize new experiment selection by using machine learning model uncertainty and predicted outcomes. Meta-learning methods attempt to construct models that can learn quickly with a limited set of data for a new task. Here in this paper, we applied the model-agnostic meta-learning (MAML) model and the Probabilistic LATent model for Incorporating Priors and Uncertainty in few-Shot learning (PLATIPUS) approach, which extends MAML to active learning, to the problem of halide perovskite growth by inverse temperature crystallization. Using a dataset of 1870 reactions conducted using 19 different organoammonium lead iodide systems, we determined the optimal strategies for incorporating historical data into active and meta-learning models to predict reaction compositions that result in crystals. We then evaluated the best three algorithms (PLATIPUS and active-learning k-nearest neighbor and decision tree algorithms) with four new chemical systems in experimental laboratory tests. With a fixed budget of 20 experiments, PLATIPUS makes superior predictions of reaction outcomes compared to other active-learning algorithms and a random baseline.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Weak-Bonding Elements Lead to High Thermoelectric Performance in BaSnS 3 and SrSnS 3 : A First-Principles Study

SnS2, an earth-abundant and ecofriendly material, is limited as a thermoelectric material because of the high lattice thermal conductivity κ L and low carrier mobility μ. By introducing weak-bonding elements Ba or Sr into the SnS 2 framework, we discovered two SnS 2 -based materials BaSnS3 and SrSnS3 with the calculated low κL values of 0.15 and 0.17 W m -1 K -1 , respectively, along the a-axis. The low group velocity and high lattice anharmonicity originating from the weakened and distorted Sn–S bonding network are found in both systems. Moreover, the vibrations of Ba and Sr induce low-lying optical phonons, which strongly couple with the acoustic phonons and strengthen the phonon scattering rates. Compared to SnS 2 , both compounds present lower single-band effective masses, smaller deformation potential constants, and better band convergence, which enhance μ with an insignificantly reduced effective mass. By solving the linearized Boltzmann transport equation with a nonempirical carrier lifetime, we predict excellent ZT values of 2.89 and 2.77 along the a-axis at 900 K in BaSnS 3 and SrSnS 3 , respectively. Further phase diagram calculations of Ba 1–x Sr x SnS 3 solid solutions propose a new compound, Ba 0.5 Sr 0.5 SnS 3 , with an even higher ZT of 3.0. Our work analyzes explicitly how weak-bonding elements enhance μ and suppress κL simultaneously in SnS 2 -analogous systems with a series of compounds nominated as potential high-performance thermoelectric materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Dimensional Control over Metal Halide Perovskite Crystallization Guided by Active Learning

Metal halide perovskite (MHP) derivatives, a promising class of optoelectronic materials, have been synthesized with a range of dimensionalities that govern their optoelectronic properties and determine their applications. We demonstrate a data-driven approach combining active learning and high-throughput experimentation to discover, control, and understand the formation of phases with different dimensionalities in the morpholinium (morph) lead iodide system. Using a robot-assisted workflow, we synthesized and characterized two novel MHP derivatives that have distinct optical properties: a one-dimensional (1D) morphPbI 3 phase ([C 4 H 10 NO][PbI 3 ]) and a two-dimensional (2D) (morph) 2 PbI 4 phase ([C 4 H 10 NO] 2 [PbI 4 ]). To efficiently acquire the data needed to construct a machine learning (ML) model of the reaction conditions where the 1D and 2D phases are formed, data acquisition was guided by a diverse-mini-batch-sampling active learning algorithm, using prediction confidence as a stopping criterion. Querying the ML model uncovered the reaction parameters that have the most significant effects on dimensionality control. Based on these insights, we discuss possible reaction schemes that may selectively promote the formation of morph-Pb-I phases with different dimensionalities. The data-driven approach presented here, including the use of additives to manipulate dimensionality, will be valuable for controlling the crystallization of a range of materials over large reaction-composition spaces.

36 MATERIALS SCIENCE↗

DOE OSTI2021

An Integrated Multiscale Modeling Framework for Unconventional Stimulation and Production (Final Report)

The production of oil and gas from unconventional reservoirs largely depends upon two main features operating at different scales: (1) the establishment of a reservoir scale stimulated fracture network that effectively communicates with the rock volume, enhancing permeability and transport to the wellbore and (2) the coupled multi-phase flow, chemical and mechanical processes affecting the migration of hydrocarbons from the low permeability country rock adjacent to the stimulated fracture network. To date, there has been no simulation framework that allows seamless and integrated prediction of these features across spatial scales extending from the pore structure of the reservoir rock to the volume of the reservoir. In addition, there has been a lack of suitable field measurements to test such models, as stimulation and production data are often proprietary and not freely available to national laboratories and academic institutions. New multi-scale simulation capabilities are needed that are validated against suitable field-based research experiments on hydraulic fracturing and shale production.

02 PETROLEUM↗

DOE OSTI2021

Optical phonon dominated heat transport: A first-principles thermal conductivity study of BaSn 2

Acoustic phonons with long mean free paths have long been believed to control the lattice thermal conductivity κ L in solids dominantly. In this study, however, we demonstrate an optical phonon dominated κ L in BaSnS 2 . By solving the Peierls-Boltzmann transport equation, we predict a low diagonal lattice thermal conductivity κ L (D) of 0.34 W m -1 K -1 at 850 K, which is less than half the κ L (D) of SnS at the same temperature. Further calculations following the Allen-Feldman model suggest the additional off-diagonal lattice thermal conductivity κ L (OD) contributed by wavelike tunneling phonons. The κ L (OD) becomes pronounced at the high temperature ( 0.17 W m -1 K -1 at 850 K) and leads to a deviation of the temperature dependence of κ L from T -1 to T -0.76 , suggesting the potential lattice anharmonicity in BaSnS 2 . Further analyses indicate BaSnS 2 has over 68% of κ L contributed by optical phonons. We show this uncommon optical phonon dominated κ L is due to the relatively high group velocities of optical phonons in BaSnS 2 . The phonon mode visualization suggests these relatively high-velocity optical phonons correspond to the antiphase vibrations in BaSnS 2 monolayers, which is originated from the unique permutation of SnS 3 tetrahedra. Finally, by investigating the mode-resolved group velocity, relaxation time, and Grüneisen parameter, we attribute the intrinsic low κ L of BaSnS 2 to the soft lattice and the relatively high lattice anharmonicity induced by the Ba-S weak bonding and Sn(II) lone-pair electrons. Our study explicitly analyzes the microscopic mechanism of optical phonon dominated heat transport in BaSnS 2 and suggests it worthy of further experimental studies as an intrinsic low-κ L material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

PLC-based Impedance Measurement and Current Injection Response Analysis

Studying and mitigating the vulnerabilities of Programmable Logic Controllers (PLCs) to electromagnetic pulse is important for the reliability of the power system. In this paper, an effective impedance measurement scheme is proposed to estimate the susceptibility of PLCs to an electromagnetic pulse. The equivalent non-uniform transmission line model is established to eliminate the impact of the fixture in the de-embedding process. Based on the measured impedance, the equivalent circuit is established to calculate the response of the device when subjected to the electromagnetic pulse. The voltage and current responses of different interfaces are compared utilizing the developed pulse Current Injection (CI) method. Finally, the impedance measurement scheme is verified through testing using three measuring instruments. And the CI simulation experiments reveal the characteristics and susceptibilities of different PLCs interfaces, indicating that some protection measures are required for the reliable operation of PLC.

Qiu, Wei↗