Open Access. Powered by Scholars. Published by Universities.®

Mechanical Engineering Commons™

Open Access. Powered by Scholars. Published by Universities.®

University of South Carolina

Discipline
Keyword
Publication Year
Publication
Publication Type

Articles 151 - 180 of 614

Full-Text Articles in Mechanical Engineering

Development Of System Pressure Drop Calculation Methods For Dilute Phase Pneumatic Conveying, Ross Daniel Gorman Apr 2023

Development Of System Pressure Drop Calculation Methods For Dilute Phase Pneumatic Conveying, Ross Daniel Gorman

Theses and Dissertations

This work is focused on dilute and dense phase pneumatic conveying of bulk solids. The motivation of this work is to use industrial data to scale up existing models for pressure drop in pneumatic conveying systems, determine which models best predict pressure drop in full conveying systems, and find the empirical coefficients that go with these models.

Several major research objectives were accomplished by this work. First, system pressure drop methods were evaluated in this research. Other researchers have focused on single pipe section type pressure drops. Second, the data used in this research both for the machine learning evaluations …


Multidimensional Transport-Coupled Numerical Investigation Of Non-Premixed Low-Temperature Flame In Atmospheric And High-Pressure Systems, Sudipta Saha Apr 2023

Multidimensional Transport-Coupled Numerical Investigation Of Non-Premixed Low-Temperature Flame In Atmospheric And High-Pressure Systems, Sudipta Saha

Theses and Dissertations

Gas-phase chemical reactions coupled with multidimensional fluid flow and heat and mass transport are found in various applications, i.e., from conventional engine applications to novel combustion techniques. With the goal of understanding such complex coupling in reacting flow systems, this dissertation work focuses on developing multi-physics simulation frameworks to investigate the effect of multidimensional transport on flame dynamics. This study primarily focuses on the modeling and simulation of low temperature flame formation in i) a canonical experimental setting with counterflow burners and ii) a supercritical water medium (i.e., hydrothermal flame).

In the first part of the dissertation, simulations of the …


Nondestructive Damage Detection And Stress Corrosion Crack Mitigation In Stainless Steel Plates, Andrew Philip Campbell Apr 2023

Nondestructive Damage Detection And Stress Corrosion Crack Mitigation In Stainless Steel Plates, Andrew Philip Campbell

Theses and Dissertations

The ability to inspect and detect damage within a structure without permanent damage has broad appeal in a range of engineering applications from aerospace structures to nuclear facilities. Non-destructive evaluation (NDE) using guided ultrasonic Lamb waves has growing potential and popularity in these fields. Lamb waves are known for being sensitive to material properties and various defects across the thickness such as cracks in metallic structures and delamination or debonding in composite structures. Research has also been done on the development of fully non-contact system that generates and detects Lamb waves, particularly focused on the use of pulsed laser for …


Investigation Of Electrically Isolated Capacitive Sensing Skins On Concrete To Reduce Structure/Sensor Capacitive Coupling, Emmanuel Ogunniyi, Alexander Vareen, Austin Downey, Simon Laflamme, Jian Li, Caroline Bennett, William Collins, Hongki Jo, Alexander Henderson, Paul Ziehl Feb 2023

Investigation Of Electrically Isolated Capacitive Sensing Skins On Concrete To Reduce Structure/Sensor Capacitive Coupling, Emmanuel Ogunniyi, Alexander Vareen, Austin Downey, Simon Laflamme, Jian Li, Caroline Bennett, William Collins, Hongki Jo, Alexander Henderson, Paul Ziehl

Faculty Publications

Damage to bridges can result in partial or complete structural failures, with fatal consequences. Cracks develop in concrete infrastructure from fatigue loading, vibrations, corrosion, or unforeseen structural displacement. Effective long-term monitoring of civil infrastructure can reduce the risk of structural failures and potentially reduce the cost and frequency of inspections. However, deploying structural health monitoring technologies for crack detection on bridges is expensive, especially long-term, due to the density of sensors required to detect, localize, and quantify cracks. Previous research on soft elastomeric capacitors (SECs) has shown their viability for low-cost monitoring of cracks in transportation infrastructure. However, when deployed …


A Semantic Web Approach To Fault Tolerant Autonomous Manufacturing, Fadi El Kalach, Ruwan Wickramarachchi, Ramy Harik, Amit Sheth Jan 2023

A Semantic Web Approach To Fault Tolerant Autonomous Manufacturing, Fadi El Kalach, Ruwan Wickramarachchi, Ramy Harik, Amit Sheth

Publications

The next phase of manufacturing is centered on making the switch from traditional automated to autonomous systems. Future factories are required to be agile, allowing for more customized production, and resistance to disturbances. Such production lines would be able to reallocate resources as needed and minimize downtime while keeping up with market demands. These systems must be capable of complex decision-making based on parameters such as machine status, sensory/IoT data, and inspection results. Current manufacturing lines lack this complex capability and instead focus on low-level decision-making on the machine level without utilizing the generated data to its full extent. This …


Perspective On Predictive Modeling: Current Status, New High-Order Methodology And Outlook For Energy Systems, Dan Gabriel Cacuci Jan 2023

Perspective On Predictive Modeling: Current Status, New High-Order Methodology And Outlook For Energy Systems, Dan Gabriel Cacuci

Faculty Publications

This work presents a perspective on deterministic predictive modeling methodologies, which aim at extracting best-estimate values for model responses and parameters along with reduced predicted uncertainties for these best-estimate values. The two oldest such methodologies are the data-adjustment method, which stems from the nuclear energy field, and the data-assimilation method, which is implemented in the geophysical sciences. Both of these methodologies attempt to minimize, in the least-square sense, a user-defined functional that represents the discrepancies between computed and measured model responses. These two methodologies were briefly reviewed and shown to be inconsistent even to first-order in the sensitivities of the …


A Focused Review On Structures And Ionic Conduction Mechanisms In Inorganic Solid-State Proton And Hydride Anion Conductors, Shichen Sun, Qiming Tang, Kangkang Zhang, Yeting Wen, Aidan Billings, Kevin Huang Nov 2022

A Focused Review On Structures And Ionic Conduction Mechanisms In Inorganic Solid-State Proton And Hydride Anion Conductors, Shichen Sun, Qiming Tang, Kangkang Zhang, Yeting Wen, Aidan Billings, Kevin Huang

Faculty Publications

Solid-state proton and hydride anion conductors are an important family of materials as electrolytes for solid state electrochemical cells such as fuel cells, batteries, sensors, and gas separation membranes. Searching for new proton and hydride-anion conductors has been an active research area for many decades. The focus of this article is on reviewing the types and mechanisms of each proton/hydride-anion conductor developed and their pros and cons. This review starts off with the most studied and most promising perovskite structured oxides as proton conductors, followed by other types of perovskite-related structures such as the Ruddlesden–Popper phase, pyrochlores and rare earth …


Direct Material Property Determination: One-Dimensional Formulation Utilising Full-Field Deformation Measurements, Sreehair Rajan-Kattil, Michael A. Sutton, Subramani Sockalingam, Frank Thomas, Tusit Weerasooriya, Stephen Alexander Oct 2022

Direct Material Property Determination: One-Dimensional Formulation Utilising Full-Field Deformation Measurements, Sreehair Rajan-Kattil, Michael A. Sutton, Subramani Sockalingam, Frank Thomas, Tusit Weerasooriya, Stephen Alexander

Faculty Publications

A direct approach is described to determine the elastic modulus distribution in a nominally heterogeneous material subject to tensile/compression loading and primarily experiencing deformations in the axial direction. The formulation is developed for uniaxial applications using basic theoretical constructs, resulting in a computational framework that has a matrix form [A] {E} = {R}, where the [A] matrix components are known functions of measured axial strains and axial positions, {R} components are known functions of axial body forces, applied loads and reactions and {E} components are the unknown elastic moduli at discrete locations along the length of the specimen. For a …


Experimental Investigations Of Yarn Pull-Out Behavior In Kevlar®: Influence Of Applied Metallic Coatings And Effect Of Dynamic Loading, Julie Ann Roark Oct 2022

Experimental Investigations Of Yarn Pull-Out Behavior In Kevlar®: Influence Of Applied Metallic Coatings And Effect Of Dynamic Loading, Julie Ann Roark

Theses and Dissertations

Flexible woven Kevlar® textile fabrics are widely used in protective armor applications. Yarn pull-out, comprised of yarn uncrimping (i.e., straightening) and yarn translation, is a major energy absorption mechanism during ballistic impact onto these fabrics, especially for impact velocities below the ballistic limit. Yarn pull-out is influenced by various parameters including inter-yarn friction, pull-out distance, pull-out velocity, transverse pre-tension, fiber diameter, fabric architecture, fabric waviness, fabric count and yarn modulus.

The first part of this thesis investigates yarn pull-out behavior of commercially available Kevlar® KM2+ individual yarns coated with metallic layers (copper, aluminum, aluminum nitride, silver) via a directed vapor …


Use Of Dic Measurements With Finite Element Models For Direct Heterogeneous Material Property Determination And Wrinkle Formation During Automated Fiber Placement, Sreehari Rajan Kattil Oct 2022

Use Of Dic Measurements With Finite Element Models For Direct Heterogeneous Material Property Determination And Wrinkle Formation During Automated Fiber Placement, Sreehari Rajan Kattil

Theses and Dissertations

In this work, application of DIC in combination with finite element modeling is demonstrated for efficient material characterization for complex heterogeneous materials and tow wrinkle formation during automated fiber placement.

The first part of the work describes the integration of DIC measurements with finite element models for direct property identification in heterogeneous material systems. The material property identification is based on solving partial differential equations (PDE) of equilibrium for unknown elastic material properties with known boundary conditions and full field strain data (Eg. DIC). The PDEs are solved numerically using Petrov-Galerkin finite element procedure. The classical Bubnov-Galerkin method is shown …


High-Throughput Computation Of Interfacial Thermal Management Of Wide-Bandgap Semiconductors, Hao-Wen Chen Oct 2022

High-Throughput Computation Of Interfacial Thermal Management Of Wide-Bandgap Semiconductors, Hao-Wen Chen

Theses and Dissertations

As semiconductor electronics, in particular high electron mobility transistors, get hot in operation, people are trying to incorporate different semiconductor materials to solve the problem of heat dissipation to maintain the device efficiency and performance. In this master thesis, two different packages, LAMMPS and almaBTE, that are focusing on micro-scale and atomic scale respectively, are used to simulate the heat transfer process across interfaces in two different scales. In the LAMMPS simulation, the research is exploring how the location of atoms and the thickness of interfacial layers will influence the interfacial thermal conductance. On the other hand, using the almaBTE …


Molten Salt Thermal Properties Database – Thermochemical Development And Thermodynamic Assessment Of Various Molten Salt Systems, Johnathon Chandler Ard Oct 2022

Molten Salt Thermal Properties Database – Thermochemical Development And Thermodynamic Assessment Of Various Molten Salt Systems, Johnathon Chandler Ard

Theses and Dissertations

The Molten Salt Thermal Properties Database – Thermochemical (MSTDB-TC) is a validated open-source database for thermochemical modeling of molten salt reactor (MSR) relevant fluoride and chloride salt systems. The database has been created and populated by leveraging available models from literature as well as completing novel system assessments. The development and contents of the MSTDB-TC v1.2 initial release are detailed along with various system assessments performed in the course of the work. The database utilizes a major strength of the CALPHAD thermodynamic modeling method. This is the ability to estimate higher-order system behavior by combining modeled lower-order systems, …


Uncrewed Aircraft Systems For Autonomous Infrastructure Inspection, Michail Kalaitzakis Oct 2022

Uncrewed Aircraft Systems For Autonomous Infrastructure Inspection, Michail Kalaitzakis

Theses and Dissertations

Uncrewed Aircraft Systems (UAS) are becoming increasingly popular for infrastructure inspections since they offer increased safety, decreased costs and consistent results, compared to traditional methods. However, there are still many open challenges before fully autonomous, reliable, and repeatable UAS inspections. While a UAS platform has increased mobility and can easily approach hard to reach areas, it has limited range and payload capacity and is susceptible to environmental disturbances. Therefore, current operations are limited to Visual Line of Sight (VLOS) manual inspections that usually result in just a qualitative (visual) assessment of the structure.

The objective of this work is to …


Fabrication Of Asymmetrical Hollow Fiber-Supported Thin Film Membranes, Stack Assembly, And Accelerated Long-Term Stability Test For Oxygen Production From Air, Myongjin Lee Oct 2022

Fabrication Of Asymmetrical Hollow Fiber-Supported Thin Film Membranes, Stack Assembly, And Accelerated Long-Term Stability Test For Oxygen Production From Air, Myongjin Lee

Theses and Dissertations

Air separation is a widely used process for oxygen production. Several separation technologies have been developed for air separation, including cryogenic distillation, swing adsorption, redox process of metal oxides, and electrochemical process. Among these technologies, electrochemical permeation process stands out as a cost-effective and simple process for pure oxygen production from air. The electrochemical permeation process employs a gas-tight membrane to permeate and separate oxygen from air directly, where the membrane conducts both ions and electrons simultaneously. Different membrane designs have been studied to obtain the improved performance for oxygen permeation, typically planar and tubular designs. Among these membrane configurations, …


Shear Localization In The Metallic Nanolayered Composites, Shujing Dong Oct 2022

Shear Localization In The Metallic Nanolayered Composites, Shujing Dong

Theses and Dissertations

In this dissertation, the influences of layer thickness (h), interface orientation relationship (OR) and dislocation slip activities on shear band (SB) formation mechanisms was investigated by means of molecular dynamics (MD) simulations.

The effect of h and dislocation slip systems on the shear localization in Cu-FCC/Nb-BCC MNCs was studied. The strain softening observed in those samples was triggered by the SB formation. The microstructure evolutions and dislocation slips revealed that the unsymmetrical dislocation transmission across the interface induces the shear localization and promotes the SB formation. The quantitative analysis of the change in the separation distance of initially …


Impacts Of Preferential Vaporization Of Multi-Component Liquid Fuels On Near-Limit Combustion Behaviors, Seungjae Lim Oct 2022

Impacts Of Preferential Vaporization Of Multi-Component Liquid Fuels On Near-Limit Combustion Behaviors, Seungjae Lim

Theses and Dissertations

Combustion technologies used in energy conversion devices involve multi-phase and multi-component combustion behaviors associated with chemical kinetic characteristics coupled with spray dynamics. For reliable engine operation, the engine operation envelope is necessarily required to be determined by near-limit combustion behaviors such as flame flashback, lean blowout, ignition, and extinction, which are influenced by both fuel chemical and physical properties. Liquid fuels are composed of a wide range of molecular structures and weights, therefore exhibiting relatively large distillation temperature range. When fuel chemical properties change during fuel vaporization, preferential vaporization effects could play a considerable role in near-limit combustion behaviors. In …


A Hybrid Experimental-Computational Study: Prediction Of Flow Fields And Full-Field Pressure Distributions On Three-Tab Asphalt Roofing Shingles Subjected To Hurricane Velocity Winds, Troy A. Myers Oct 2022

A Hybrid Experimental-Computational Study: Prediction Of Flow Fields And Full-Field Pressure Distributions On Three-Tab Asphalt Roofing Shingles Subjected To Hurricane Velocity Winds, Troy A. Myers

Theses and Dissertations

A novel hybrid experimental-computational study is performed to predict the flow fields and pressure distributions on the measured shapes of flexible, three-tab asphalt roofing shingles undergoing increasing uplift when exposed to hurricane velocity winds. StereoDIC analysis is performed to measure the transient full-field deformed shapes of full-size three-tab asphalt shingles when subjected to hurricane velocity winds for two hours. Steady state computational fluid dynamics (CFD) simulations of the shingled roof facsimile-plenum region representative of the experiments are successfully performed. The simulations are performed to predict wind loading of the uplifted shingle shapes by utilizing the measured full-field three-dimensional uplifted shapes …


Towards Modeling Of Induction Welding Of Thermoplastic Laminates With A Mixed Finite Element Boundary Element Approach, Florentius Johannes Van Zanten Oct 2022

Towards Modeling Of Induction Welding Of Thermoplastic Laminates With A Mixed Finite Element Boundary Element Approach, Florentius Johannes Van Zanten

Theses and Dissertations

There is an increased interest in induction welding of carbon fiber reinforced thermoplastic composite laminates within the aerospace industry. Currently, optimal manufacturing process parameters (e.g., current, power, and frequency settings, coil movement speed, etc.) are determined through an experimental trial-and-error approach. To reduce the need for an experimental approach that can determine the manufacturing process parameters, which would be expensive in both time and money, accurate and computationally efficient numerical tools are desired. This research is focused on improving the existing numerical tool, WelDone, in regard to its speed and accuracy.

WelDone utilizes a hybrid element formulation that combines traditional …


Uav Rapidly-Deployable Stage Sensor With Electro-Permanent Magnet Docking Mechanism For Flood Monitoring In Undersampled Watersheds, Corinne A, Smith, Joud Satme, Jacob Martin, Austin Downey, Nikolaos Vitzilaios, Jasim Imran Oct 2022

Uav Rapidly-Deployable Stage Sensor With Electro-Permanent Magnet Docking Mechanism For Flood Monitoring In Undersampled Watersheds, Corinne A, Smith, Joud Satme, Jacob Martin, Austin Downey, Nikolaos Vitzilaios, Jasim Imran

Faculty Publications

The availability of historical flood data is vital in recognizing weather-related trends and outlining necessary precautions for at-risk communities. Flood frequency, magnitude, endurance, and volume are traditionally recorded using established streamgages; however, the material and installation costs allow only a few streamgages in a region, which yield a narrow data selection. In particular, stage, the vertical water height in a water body, is an important parameter in determining flood trends. This work investigates a low-cost, compact, rapidly-deployable alternative to traditional stage sensors that will allow for denser sampling within a watershed and a more detailed record of flood events. The …


Self-Sensing Smart Products In Smart Manufacturing Systems, Juergen Lenz, Eric Macdonald, Ramy Harik, Thorsten Wuest Oct 2022

Self-Sensing Smart Products In Smart Manufacturing Systems, Juergen Lenz, Eric Macdonald, Ramy Harik, Thorsten Wuest

Faculty Publications

We are surrounded by a growing number of products with embedded intelligence relying on sensors and internet access. These smart products, that already transform our lives, are also physical entities that need to be manufactured. Manufacturing today similarly relies on data and data-driven insights to improve quality, efficiency, and safety on the shopfloor. This paper discusses the vision to utilize the ability of smart products to sense and communicate already during their own manufacturing to enrich the smart manufacturing system’s data for better insights development and optimization. We furthermore, discuss the barriers and opportunities embedded in such a paradigm shift.


Metaversekg: Knowledge Graph For Engineering And Design Application In Industrial Metaverse, Utkarshani Jaimini, Tongtao Zhang, Georgia Olympia Brikis Oct 2022

Metaversekg: Knowledge Graph For Engineering And Design Application In Industrial Metaverse, Utkarshani Jaimini, Tongtao Zhang, Georgia Olympia Brikis

Publications

While the term Metaverse was first coined by the author Neal Stephenson in 1992 in his science fiction novel “Snow Crash”, today the vision of an integrated virtual world is becoming a reality across different sectors. Applications in gaming and consumer products are gaining traction, industrial metaverse applications are, still in their early stages of development with one of the challenges being interoperability across various metaverse development platforms and existing software tools. In this work we propose the use of a knowledge graph based semantic data exchange layer, the Metaverse Knowledge Graph, to enable seamless transfer of information across platforms. …


A Novel Self-Assembled Cobalt-Free Perovskite Composite Cathode With Triple-Conduction For Intermediate Proton-Conducting Solid Oxide Fuel Cells, Hua Tong, Min Fu, Yang Yang, Fanglin Chen, Zetian Tao Sep 2022

A Novel Self-Assembled Cobalt-Free Perovskite Composite Cathode With Triple-Conduction For Intermediate Proton-Conducting Solid Oxide Fuel Cells, Hua Tong, Min Fu, Yang Yang, Fanglin Chen, Zetian Tao

Faculty Publications

A traditional composite cathode for proton-conducting solid oxide fuel cells (H-SOFCs) is typically obtained by mixing cathode materials and proton conducting electrolyte of BaCe0.7Y0.2Zr0.1O3–δ (BZCY), providing chemical and thermal compatibility with the electrolyte. Here, a series of triple-conducing and cobalt-free iron-based perovskites as cathodes for H-SOFCs is reported. Specifically, BaCexFe1–xO3–δ (x = 0.36, 0.43, and 0.50) shows various contents of two single phase perovskites with an in situ heterojunction structure as well as triple conductivity by tailoring the Ce/Fe ratios. The cell performance with the optimized BaCe0.36 …


Overview Of Arbitrarily High-Order Adjoint Sensitivity And Uncertainty Quantification Methodology For Large-Scale Systems, Dan Gabriel Cacuci Sep 2022

Overview Of Arbitrarily High-Order Adjoint Sensitivity And Uncertainty Quantification Methodology For Large-Scale Systems, Dan Gabriel Cacuci

Faculty Publications

This work reviews from a unified viewpoint the concepts underlying the “nth-Order Comprehensive Adjoint Sensitivity Analysis Methodology for Response-Coupled Forward/Adjoint Linear Systems” (nth-CASAM-L) and the “nth-Order Comprehensive Adjoint Sensitivity Analysis Methodology for Nonlinear Systems” (nth-CASAM-N) methodologies. The practical application of the nth-CASAM-L methodology is illustrated for an OECD/NEA reactor physics benchmark, while the practical application of the nth-CASAM-N methodology is illustrated for a nonlinear model of reactor dynamics that exhibits periodic and chaotic oscillations. As illustrated both by the general theory and by the examples reviewed in this work, both the nth-CASAM-L and nth-CASAM-N methodologies overcome the curse of dimensionality …


Advances In High-Order Sensitivity Analysis For Uncertainty Quantification And Reduction In Nuclear Energy Systems, Dan Gabriel Cacuci Sep 2022

Advances In High-Order Sensitivity Analysis For Uncertainty Quantification And Reduction In Nuclear Energy Systems, Dan Gabriel Cacuci

Faculty Publications

No abstract provided.


Sensitivity Analysis, Uncertainty Quantification And Predictive Modeling Of Nuclear Energy Systems, Dan Gabriel Cacuci Sep 2022

Sensitivity Analysis, Uncertainty Quantification And Predictive Modeling Of Nuclear Energy Systems, Dan Gabriel Cacuci

Faculty Publications

No abstract provided.


Strain And Strain Rate In Friction Extrusion, Xiao Li, Md Reza-E- Rabby, Anthony Guzman, Glenn Grant, Suveen Mathaudhu, Michah Hinton, Anthony P. Reynolds Aug 2022

Strain And Strain Rate In Friction Extrusion, Xiao Li, Md Reza-E- Rabby, Anthony Guzman, Glenn Grant, Suveen Mathaudhu, Michah Hinton, Anthony P. Reynolds

Faculty Publications

Friction extrusion is a metal forming process that generates large plastic strains and deformation-induced heating through friction between a rotating die and the material to be extruded. The final deformation state in friction extruded wire has been visualized in previous studies but the distribution and evolution of strain and strain rate inside the solid material have yet to be elucidated. This paper develops an approach that reveals the deformation during the process by visualizing the shape change of the pre-embedded markers in the remnant billet. For the first time, the distribution of steady-state strain and strain rate in friction extrusion …


A Primer On The Factories Of The Future, Noble Anumbe, Clint Saidy, Ramy Harik Aug 2022

A Primer On The Factories Of The Future, Noble Anumbe, Clint Saidy, Ramy Harik

Faculty Publications

In a dynamic and rapidly changing world, customers’ often conflicting demands have continued to evolve, outstripping the ability of the traditional factory to address modern-day production challenges. To fix these challenges, several manufacturing paradigms have been proposed. Some of these have monikers such as the smart factory, intelligent factory, digital factory, and cloud-based factory. Due to a lack of consensus on general nomenclature, the term Factory of the Future (or Future Factory) has been used in this paper as a collective euphemism for these paradigms. The Factory of the Future constitutes a creative convergence of multiple technologies, techniques, and capabilities …


Piezoelectric Point-Of-Care Biosensor For The Detection Of Sars-Cov-2 (Covid-19) Antibodies, Debdyuti Mandal, Mustahseen M. Indaleeb, Alexandra Younan, Sourav Banerjee Aug 2022

Piezoelectric Point-Of-Care Biosensor For The Detection Of Sars-Cov-2 (Covid-19) Antibodies, Debdyuti Mandal, Mustahseen M. Indaleeb, Alexandra Younan, Sourav Banerjee

Faculty Publications

It is always challenging to diagnose a disease using a biosensor reliably, and quickly with high sensitivity and selectivity, simultaneosuly. Recently the world experienced a global pandemic caused by a novel coronavirus (COVID-19). Although the vaccines are available, COVID-19 resulted a huge threat to the entire world with high mortality rates. Irrespective of a specific disease, there is a constant need for a cheaper and faster in-vitro, lab-on-a-chip sensor with high sensitivity and selectivity. Such sensors will not only facilitate the disease detection but will expedite and vaccine development process through detection of its corresponding antibodies when developed. In this …


Predicting Lattice Vibrational Frequencies Using Deep Graph Neural Networks, Nghia Nguyen, Steph-Yves V. Louis, Lai Wei, Kamal Choudhary, Ming Hu, Jianjun Hu Jul 2022

Predicting Lattice Vibrational Frequencies Using Deep Graph Neural Networks, Nghia Nguyen, Steph-Yves V. Louis, Lai Wei, Kamal Choudhary, Ming Hu, Jianjun Hu

Faculty Publications

Lattice vibrational frequencies are related to many important materials properties such as thermal and electrical conductivity as well as superconductivity. However, computational calculation of vibrational frequencies using density functional theory methods is computationally too demanding for large number of samples in materials screening. Here we propose a deep graph neural network based algorithm for predicting crystal vibrational frequencies from crystal structures. Our algorithm addresses the variable dimension of vibrational frequency spectrum using the zero padding scheme. Benchmark studies on two data sets with 15,000 mixed-structure and 35,552 rhombohedra samples show that the aggregated R2 scores of the prediction reach …


High-Throughput Computational Evaluation Of Lattice Thermal Conductivity Using An Optimized Slack Model, Guangzhao Qin, An Huang, Yinqiao Liu, Huimin Wang, Zhenzhen Qin, Xue Jiang, Jijun Zhao, Jianjun Hu, Ming Hu Jul 2022

High-Throughput Computational Evaluation Of Lattice Thermal Conductivity Using An Optimized Slack Model, Guangzhao Qin, An Huang, Yinqiao Liu, Huimin Wang, Zhenzhen Qin, Xue Jiang, Jijun Zhao, Jianjun Hu, Ming Hu

Faculty Publications

High-throughput computational screening of materials with targeted thermal conductivity (κ) plays an important role in promoting the advancement of material design and enormous applications. The Slack model has been widely applied for the fast evaluation of κ with minimal time and resources, showing the potential capability of high-throughput screening of κ. However, after examining the Slack model on a large set of 353 materials, a huge discrepancy is found between the predicted κ and the correspondingly measured κ in experiments for some materials in addition to the generally overestimated κ by the Slack model. Thus, it is …