Engineering Commons^™

On The Use Of Machine Learning And Data-Transformation Methods To Predict Hydration Kinetics And Strength Of Alkali-Activated Mine Tailings-Based Binders, Sahil Surehali, Taihao Han, Jie Huang, Aditya Kumar, Narayanan Neithalath

Electrical and Computer Engineering Faculty Research & Creative Works

The escalating production of mine tailings (MT), a byproduct of the mining industry, constitutes significant environmental and health hazards, thereby requiring a cost-effective and sustainable solution for its disposal or reuse. This study proposes the use of MT as the primary ingredient (≥70%mass) in binders for construction applications, thereby ensuring their efficient upcycling as well as drastic reduction of environmental impacts associated with the use of ordinary Portland cement (OPC). The early-age hydration kinetics and compressive strength of MT-based binders are evaluated with an emphasis on elucidating the influence of alkali activation parameters and the amount of slag or cement …

On The Prediction Of The Mechanical Properties Of Limestone Calcined Clay Cement: A Random Forest Approach Tailored To Cement Chemistry, Taihao Han, Bryan K. Aylas-Paredes, Jie Huang, Ashutosh Goel, Narayanan Neithalath, Aditya Kumar

Materials Science and Engineering Faculty Research & Creative Works

Limestone calcined clay cement (LC3) is a sustainable alternative to ordinary Portland cement, capable of reducing the binder's carbon footprint by 40% while satisfying all key performance metrics. The inherent compositional heterogeneity in select components of LC3, combined with their convoluted chemical interactions, poses challenges to conventional analytical models when predicting mechanical properties. Although some studies have employed machine learning (ML) to predict the mechanical properties of LC3, many have overlooked the pivotal role of feature selection. Proper feature selection not only refines and simplifies the structure of ML models but also enhances these models' prediction performance and interpretability. This …

Experimental And Machine Learning Studies On Chitosan-Polyacrylamide Copolymers For Selective Separation Of Metal Sulfides In The Froth Flotation Process, Keitumetse Monyake, Taihao Han, Danish Ali, Lana Z. Alagha, Aditya Kumar

Mining Engineering Faculty Research & Creative Works

The froth flotation process is extensively used for the selective separation of valuable base metal sulfides from uneconomic associated minerals. However, in this complex multiphase process, various parameters need to be optimized to ensure separation selectivity and peak performance. In this study, two machine learning (ML) models, artificial neural network (ANN) and random forests (RF), were used to predict the efficiency of in-house synthesized chitosan-polyacrylamide copolymers (C-PAMs) in the depression of iron sulfide minerals (i.e., pyrite) while valuable base metal sulfides (i.e., galena and chalcopyrite) were floated using nine flotation variables as inputs to the models. The prediction performance of …

Mesoscale Modeling And Machine Learning Studies Of Grain Boundary Segregation In Metallic Alloys, Malek Alkayyali

All Dissertations

Nearly all structural and functional materials are polycrystalline alloys; they are composed of differently oriented crystalline grains that are joined at internal interfaces termed grain boundaries (GBs). It is well accepted that GB dynamics play a critical role in many phenomena during materials processing or under operating environments. Of particular interest are GB migration and grain growth processes, as they influence many crystal-size dependent properties, such as mechanical strength and electrical conductivity.

In metallic alloys, GBs offer a plethora of preferential atomic sites for alloying elements to occupy. Indeed, recent experimental studies employing in-situ microscopy revealed strong GB solute segregation …

Machine Learning Strategies For Potential Development In High-Entropy Driven Nickel-Based Superalloys, Marium Mostafiz Mou

MSU Graduate Theses

In this study, I developed Deep Learning interatomic potentials to model a multi-phase and multi-component system of Ni-based Superalloys. The system has up to three major phase constituents, namely Gamma, Gamma Prime, and Transition-metal rich Carbide. I utilized invariant scalar-based and/or equivariant, tensor-based neural network (NN) approach as implemented in DEEPMD, NEQUIP/ALLEGRO codes, respectively, and Moment Tensor Potential (MTP). For the training and validation sets, I employed the ab-initio molecular dynamics (AIMD) trajectory results and ground state DFT calculations, including the energy, force, and virial database from highly diverse compositions, temperatures, and pressures following a “High Entropy Strategy.” The Deep …

Application Of Artificial Intelligence To Lithium-Ion Battery Research And Development, Zhen-Wei Zhu, Jing-Yi Qiu, Li Wang, Gao-Ping Cao, Xiang-Ming He, Jing Wang, Hao Zhang

Journal of Electrochemistry

Lithium-ion batteries (LIBs) have become one of the best solutions to the energy storage issue in modern society. However, the battery materials and device development are both complex, and involve multivariable problems. Traditional trial-and-error approach, which relies on researchers to conduct experiments, has encountered bottlenecks in the improvement of the battery performance. Artificial intelligence (AI) is the most potential technology to deal with this issue due to its powerful high-speed and capabilities of processing massive data. In particular, the capability of machine learning (ML) algorithms in assessing multidimensional data variables and discovering patterns in the sets are expected to assist …

A Fiber-Optic Sensor-Embedded And Machine Learning Assisted Smart Helmet For Multi-Variable Blunt Force Impact Sensing In Real Time, Yiyang Zhuang, Taihao Han, Qingbo Yang, Ryan O'Malley, Aditya Kumar, Rex E. Gerald, Jie Huang

Materials Science and Engineering Faculty Research & Creative Works

Early on-site diagnosis of mild traumatic brain injury (mTBI) will provide the best guidance for clinical practice. However, existing methods and sensors cannot provide sufficiently detailed physical information related to the blunt force impact. In the present work, a smart helmet with a single embedded fiber Bragg grating (FBG) sensor is developed, which can monitor complex blunt force impact events in real time under both wired and wireless modes. The transient oscillatory signal "fingerprint" can specifically reflect the impact-caused physical deformation of the local helmet structure. By combination with machine learning algorithms, the unknown transient impact can be recognized quickly …

Additive Manufacturing Of Complexly Shaped Sic With High Density Via Extrusion-Based Technique – Effects Of Slurry Thixotropic Behavior And 3d Printing Parameters, Ruoyu Chen, Adam Bratten, Joshua Rittenhouse, Tian Huang, Wenbao Jia, Ming-Chuan Leu, Haiming Wen

Mechanical and Aerospace Engineering Faculty Research & Creative Works

Additive manufacturing of dense SiC parts was achieved via an extrusion-based process followed by electrical-field assisted pressure-less sintering. The aim of this research was to study the effect of the rheological behavior of SiC slurry on the printing process and quality, as well as the influence of 3D printing parameters on the dimensions of the extruded filament, which are directly related to the printing precision and quality. Different solid contents and dispersant- Darvan 821A concentrations were studied to optimize the viscosity, thixotropy and sedimentation rate of the slurry. The optimal slurry was composed of 77.5 wt% SiC, Y2O3 and Al2O3 …

Predicting Compressive Strength Of Alkali-Activated Systems Based On The Network Topology And Phase Assemblages Using Tree-Structure Computing Algorithms, Rohan Bhat, Taihao Han, Sai Akshay Ponduru, Arianit Reka, Jie Huang, Gaurav Sant, Aditya Kumar

Electrical and Computer Engineering Faculty Research & Creative Works

Alkali-activated system is an environment-friendly, sustainable construction material utilized to replace ordinary Portland cement (OPC) that contributes to 9% of the global carbon footprint. Moreover, the alkali-activated system has exhibited superior strength at early ages and better corrosion resistance compared to OPC. The current state of analytical and machine learning models cannot produce highly reliable predictions of the compressive strength of alkali-activated systems made from different types of aluminosilicate-rich precursors owing to substantive variation in the chemical compositions and reactivity of these precursors. In this study, a random forest model with two constraints (i.e., topological network and thermodynamic constraints) is …

Data-Driven And Multiscale Modeling Of Dna-Templated Dye Aggregates, Austin Biaggne, Lawrence Spear, German Barcenas, Maia Ketteridge, William B. Knowlton, Bernard Yurke, Lan Li

Materials Science and Engineering Faculty Publications and Presentations

Dye aggregates are of interest for excitonic applications, including biomedical imaging, organic photovoltaics, and quantum information systems. Dyes with large transition dipole moments (μ) are necessary to optimize coupling within dye aggregates. Extinction coefficients (ε) can be used to determine the μ of dyes, and so dyes with a large ε (>150,000 M⁻¹) should be engineered or identified. However, dye properties leading to a large ε are not fully understood, and low-throughput methods of dye screening, such as experimental measurements or density functional theory (DFT) calculations, can be time-consuming. In order to screen large datasets of molecules …

Exploration Of The Stability Of Multicomponent Metal Halide Perovskites Utilizing Automated, High-Throughput Methods And Machine Learning, Katherine N. Higgins

Doctoral Dissertations

Because of their outstanding optoelectronic properties and low-cost, solution-based fabrication, metal halide perovskites (MHP) are appealing candidates for a variety of applications, such as photovoltaics, light-emitting diodes, photodetectors, and ionizing radiation detectors. However, concerns of this material’s stability in pure or device-integrated form under external stimuli, such as light, humidity, oxygen, and heat, have prohibited the widespread utilizations of MHPs. It is well established that alloying can lessen detrimental effects of these factors. To date, a small portion of alloyed compositions have been investigated compared to the thousands of possible perovskites proposed theoretically. Conventional approaches to materials discovery and optimization, …

Machine Learning Assisted Discovery Of Shape Memory Polymers And Their Thermomechanical Modeling, Cheng Yan

LSU Doctoral Dissertations

As a new class of smart materials, shape memory polymer (SMP) is gaining great attention in both academia and industry. One challenge is that the chemical space is huge, while the human intelligence is limited, so that discovery of new SMPs becomes more and more difficult. In this dissertation, by adopting a series of machine learning (ML) methods, two frameworks are established for discovering new thermoset shape memory polymers (TSMPs). Specifically, one of them is performed by a combination of four methods, i.e., the most recently proposed linear notation BigSMILES, supplementing existing dataset by reasonable approximation, a mixed dimension (1D …

Prediction Of Concrete Strengths Enabled By Missing Data Imputation And Interpretable Machine Learning, Gideon A. Lyngdoh, Mohd Zaki, N.M. Anoop Krishnan, Sumanta Das

Faculty Publications - Biomedical, Mechanical, and Civil Engineering

Machine learning (ML)-based prediction of non-linear composition-strength relationship in concretes requires a large, complete, and consistent dataset. However, the availability of such datasets is limited as the datasets often suffer from incompleteness because of missing data corresponding to different input features, which makes the development of robust ML-based predictive models challenging. Besides, as the degree of complexity in these ML models increases, the interpretation of the results becomes challenging. These interpretations of results are critical towards the development of efficient materials design strategies for enhanced materials performance. To address these challenges, this paper implements different data imputation approaches for enhanced …

Recent Advances In Electrochemical Kinetics Simulations And Their Applications In Pt-Based Fuel Cells, Ji-Li Li, Ye-Fei Li, Zhi-Pan Liu

Journal of Electrochemistry

Theoretical simulations of electrocatalysis are vital for understanding the mechanism of the electrochemical process at the atomic level. It can help to reveal the in-situ structures of electrode surfaces and establish the microscopic mechanism of electrocatalysis, thereby solving the problems such as electrode oxidation and corrosion. However, there are still many problems in the theoretical electrochemical simulations, including the solvation effects, the electric double layer, and the structural transformation of electrodes. Here we review recent advances of theoretical methods in electrochemical modeling, in particular, the double reference approach, the periodic continuum solvation model based on the modified Poisson-Boltzmann …

Understanding Structure/Process-Property Relationships To Optimize Development Lifecycle In Yttria-Stabilized Zirconia Aerogels For Thermal Management, Rebecca C. Walker

Theses and Dissertations

Aerogels are mesoporous materials with unique properties, including high specific surface area, high porosity, low thermal conductivity, and low density, increasing these materials’ effectiveness in applications such as catalyst supports, sorption media, and electrodes in solid oxide fuel cells. Zirconia (ZrO₂) aerogels have special interest for high-temperature applications due to the high melting point of ZrO₂ (2715°C) and stability between 600°C and 1000°C, where other aerogel systems often begin to sinter and densify. These properties and unique pore structure make zirconia aerogels advantageous as thermal management systems, especially in aeronautics and aerospace applications. However, to be effective …

Predictive Computational Materials Modeling With Machine Learning: Creating The Next Generation Of Atomistic Potential Using Neural Networks, Mashroor Shafat Nitol

Theses and Dissertations

Machine learning techniques using artificial neural networks (ANNs) have proven to be effective tools to rapidly mimic first principles calculations. These tools are capable of sub meV/atom accuracy while operating with linear scaling with respect to the system size. Here novel interatomic potentials are constructed based on the rapid artificial neural network (RANN) formalism. This approach generates precise force fields for various metals that have historically been difficult to describe at the atomic scale. These force fields can be utilized in molecular dynamics simulations to provide new physical insights. The RANN formalism, which is incorporated into a LAMMPS molecular dynamics …

Universal Image Segmentation For Optical Identification Of 2d Materials, Joshua Island, Randy M. Sterbentz, Kristine L. Haley

Physics & Astronomy Faculty Research

Machine learning methods are changing the way data is analyzed. One of the most powerful and widespread applications of these techniques is in image segmentation wherein disparate objects of a digital image are partitioned and classified. Here we present an image segmentation program incorporating a series of unsupervised clustering algorithms for the automatic thickness identification of two-dimensional materials from digital optical microscopy images. The program identifies mono- and few-layer flakes of a variety of materials on both opaque and transparent substrates with a pixel accuracy of roughly 95%. Contrasting with previous attempts, application generality is achieved through preservation and analysis …

Determination Of Hydrogel Degradation By Passive Mechanical Testing, Avery Rosh-Gorsky

Honors Theses

This paper details a new technique to measure the mechanical properties of ETTMP PEGDA hydrogels using Hertz Contact Theory and simultaneously analyze both the model drug release and gel erosion in situ. This method involves curing a drug loaded hydrogel in a standard cuvette and placing a glass bead and phosphate buffer solution (PBS). Over time, the cross-linked network of the hydrogel breaks down, and, as a result, the ball sinks into the hydrogel. This method provides a macroscopic and inexpensive way to continuously and passively measure properties of the hydrogel as the hydrogel degrades. By plotting both the …

Applied Machine Learning In Extrusion-Based Bioprinting, Shuyu Tian

Theses and Dissertations

Optimization of extrusion-based bioprinting (EBB) parameters have been systematically conducted through experimentation. However, the process is time and resource-intensive and not easily translatable across different laboratories. A machine learning (ML) approach to EBB parameter optimization can accelerate this process for laboratories across the field through training using data collected from published literature. In this work, regression-based and classification-based ML models were investigated for their abilities to predict printing outcomes of cell viability and filament diameter for cell-containing alginate and gelatin composite hydrogels. Regression-based models were investigated for their ability to predict suitable extrusion pressure given desired cell viability when keeping …

Machine Learning Prediction Of Mechanical And Durability Properties Of Recycled Aggregates Concrete, Itzel Rosalia Nunez Vargas

Electronic Thesis and Dissertation Repository

Whilst recycled aggregate (RA) can alleviate the environmental footprint of concrete production and the landfilling of colossal amounts of demolition waste, there need for robust predictive tools for its effects on mechanical and durability properties. In this thesis, state-of-the-art machine learning (ML) models were deployed to predict properties of recycled aggregate concrete (RAC). A systematic review was performed to analyze pertinent ML techniques previously applied in the concrete technology field. Accordingly, three different ML methods were selected to determine the compressive strength of RAC and perform mixture proportioning optimization. Furthermore, a gradient boosting regression tree was used to study the …

Artificial Intelligence In Plasma Electrolytic Micro-Oxidation For Surface Hardening - Insights From Scholarly Citation Networks And Patents., Priya Jadhav, Dr.Arun Bongale, Dr.Satish Kumar, Dr.Amit Kumar Tiwari

Library Philosophy and Practice (e-journal)

Objective - The purpose of this article is to analyze the top work areas and patent domains in the field of surface hardening by micro-arc oxidation. Also, it is directed on the opportunities of data analysis by different machine learning tools. Material and methods - The www.lens.org database is used to collect articles from Elsevier, Trans tech publications, Springer New York, MDPI, etc. to review the relevant articles as well as patents related to the topic. The result - A total of 1057 articles were published in 60 different journals and 756 patents in the area of research under various …

Machine Learning Predictions Electronic Couplings For Charge Transport Calculations Of P3ht, Evan D. Miller, Matthew L. Jones, Mike M. Henry, Bryan Stanfill, Eric Jankowski

Materials Science and Engineering Faculty Publications and Presentations

The purpose of this work is to lower the computational cost of predicting charge mobilities in organic semiconductors, which will benefit the screening of candidates for inexpensive solar power generation. We characterize efforts to minimize the number of expensive quantum chemical calculations we perform by training machines to predict electronic couplings between monomers of poly-(3-hexylthiophene). We test five machine learning techniques and identify random forests as the most accurate, information-dense, and easy-to-implement approach for this problem, achieving mean-absolute-error of 0.02 [× 1.6 × 10⁻¹⁹ J], R² = 0.986, predicting electronic couplings 390 times faster than quantum chemical calculations, …

Demonstration Of Visible And Near Infrared Raman Spectrometers And Improved Matched Filter Model For Analysis Of Combined Raman Signals, Alexander Matthew Atkinson

Electrical & Computer Engineering Theses & Dissertations

Raman spectroscopy is a powerful analysis technique that has found applications in fields such as analytical chemistry, planetary sciences, and medical diagnostics. Recent studies have shown that analysis of Raman spectral profiles can be greatly assisted by use of computational models with achievements including high accuracy pure sample classification with imbalanced data sets and detection of ideal sample deviations for pharmaceutical quality control. The adoption of automated methods is a necessary step in streamlining the analysis process as Raman hardware becomes more advanced. Due to limits in the architectures of current machine learning based Raman classification models, transfer from pure …

Understanding Self-Assembly And Charge Transport In Organic Solar Cells Through Efficient Computation, Evan Miller

Boise State University Theses and Dissertations

Organic solar cells capable of sustainably generating electricity are possible if: (1) The structures assembled by photoactive molecules can be controlled, and (2) The structures favorable for charge transport can be determined. In this dissertation we conduct computational studies to understand relationships between organic solar cell compounds, processing, structure and charge transport. We advance tools for encapsulating computational workflows so that simulations are more reproducible and transferable. We find that molecular dynamic simulations using simplified models efficiently predict experimental structures. We find that the mobilities of charges through these structures—as determined by kinetic Monte Carlo simulations—match qualitative trends expected with …

Implementation Of Multivariate Artificial Neural Networks Coupled With Genetic Algorithms For The Multi-Objective Property Prediction And Optimization Of Emulsion Polymers, David Chisholm

Master's Theses

Machine learning has been gaining popularity over the past few decades as computers have become more advanced. On a fundamental level, machine learning consists of the use of computerized statistical methods to analyze data and discover trends that may not have been obvious or otherwise observable previously. These trends can then be used to make predictions on new data and explore entirely new design spaces. Methods vary from simple linear regression to highly complex neural networks, but the end goal is similar. The application of these methods to material property prediction and new material discovery has been of high interest …

Non-Destructive Evaluation For Composite Material, Desalegn Temesgen Delelegn

Electrical & Computer Engineering Theses & Dissertations

The Nondestructive Evaluation Sciences Branch (NESB) at the National Aeronautics and Space Administration (NASA) Langley Research Center (LaRC) has conducted impact damage experiments over the past few years with the goal of understanding structural defects in composite materials. The Data Science Team within the NASA LaRC Office of the Chief Information Officer (OCIO) has been working with the Non-Destructive Evaluation (NDE) subject matter experts (SMEs), Dr. Cheryl Rose, from the Structural Mechanics & Concepts Branch and Dr. William Winfree, from the Research Directorate, to develop computer vision solutions using digital image processing and machine learning techniques that can help identify …

Real-Time Object Detection And Tracking On Drones, Tu Le

Undergraduate Research & Mentoring Program

Unmanned aerial vehicles, also known as drones, have been more and more widely used in recent decades because of their mobility. They appear in many applications such as farming, search and rescue, entertainment, military, and so on. Such high demands for drones lead to the need of developments in drone technologies. Next generations of commercial and military drones are expected to be aware of surrounding objects while flying autonomously in different terrains and conditions. One of the biggest challenges to drone automation is the ability to detect and track objects of interest in real-time. While there are many robust machine …

Data Driven Discovery Of Materials Properties., Fadoua Khmaissia

Electronic Theses and Dissertations

The high pace of nowadays industrial evolution is creating an urgent need to design new cost efficient materials that can satisfy both current and future demands. However, with the increase of structural and functional complexity of materials, the ability to rationally design new materials with a precise set of properties has become increasingly challenging. This basic observation has triggered the idea of applying machine learning techniques in the field, which was further encouraged by the launch of the Materials Genome Initiative (MGI) by the US government since 2011. In this work, we present a novel approach to apply machine learning …