Polymer Science Commons^™

Molybdenum-Doped Zinc Oxide Nanocomposite For Sustainable Photoelectrocatalytic Degradation Of Dyes And Antimicrobial Activity, Samar A. Salim

Nanotechnology Research Centre

Mo-doped ZnO nanocomposite was synthesized by using auto-combustion method. X-ray diffraction patterns of prepared nanocomposite indicated effective construction of crystalline Mo/ZnO NCs with co-existence of MoO2 and ZnO in required weight ratio. XRD results revealed also that ZnO crystallite size decreased as Mo-doping concentration increased. The direct band gap reduced from 3.309 eV of (MZ-0) to 3.258 eV of (MZ-5), demonstrating a negative correlation with Mo-doping levels. The electrocatalytic activity of Mo/ZnO NCs was assessed by their capability to degrade Indigo Carmine (IC) and Murexide (ME) dyes, and their antibacterial properties were also evaluated. The electrocatalytic (EC) degradation efficiencies for …

Bridging Reaction Engineering And Polymers Design: Solvent Effects In Continuous Flow Copolymerization, Leila Ba

Department of Chemical and Biomolecular Engineering: Dissertations, Theses, and Student Research

Poly(glycidyl methacrylate-co-methyl methacrylate) [poly(GMA-co-MMA)] is a promising functional copolymer for photoresist applications due to its reactive epoxy groups and tunable physicochemical properties. This thesis is focused on this polymer and integrates theoretical solubility prediction, thermodynamic modeling, and continuous-flow synthesis to establish quantitative structure–process–property relationships for their use in microelectronic-grade solvents.

Solubility behavior in dimethyl sulfoxide (DMSO), propylene glycol monomethyl ether (PGME), and propylene glycol monomethyl ether acetate (PGMEA) was investigated using the Hildebrand and Hansen models, Hoy group-contribution method, Polymer Genome machine-learning platform, and Flory–Huggins thermodynamic analysis of Gibbs free energy of mixing. Experimental saturation solubility measurements at 25 °C …

Molecular Origins Of Non-Frozen Water In Polyelectrolyte Brushes, Ali Dhinojwala, Saveen Jayaweera, Md Golam Kibria, George Mallinos

University Research

Polyelectrolyte brushes (PEBs) are promising coatings for reducing ice adhesion and regulating water freezing at interfaces, yet direct measurements of nonfrozen water retention at subzero temperatures remain scarce. Here, we investigate the freezing behavior of water confined in poly([2-(methacryloyloxy)ethyl]trimethylammonium) (PMETA) brushes with chloride, iodide, and sulfate counterions using a custom-built low-temperature attenuated total reflectance infrared spectroscopy system. Furthermore, we quantify the fraction of water that was present within the brush that does not freeze as well as the changes in polymer volume fraction within the brush as a function of temperature. Spectroscopic analysis of water vibrational modes reveals that PMETA …

Transient Grating Spectroscopy Nondestructively Characterizes The Mechanics Of Rubbery Polymers And Soft Gels, Christopher W. Barney, Angela A. Pitenis, Bolin Liao, Allison L. Chau

University Research

Designing efficient mechanisms for moving mechanical assemblies requires the use of materials with well-defined mechanical responses. Appropriate methods are needed to characterize these mechanical responses. Mechanical characterization of soft materials is critical in the high strain rate regime where intuition from manipulating a material at low rates fails to translate to applications including impact protection, tire traction, and sound damping. Here, transient grating spectroscopy (TGS) is used to measure wave propagation for soft elastomers and hydrogels. TGS is a non-destructive and non-contact optoacoustic technique that enables high strain rate measurements of the bulk modulus, a measure of a material's resistance …

The Role Of Side-Chain Length And Counterion Mediation On Dimerization Of Rigid Sphere-Rod Amphiphiles: A Molecular Dynamics Investigation, Mesfin Tsige, Tianbo Liu, Javad Tamnanloo, Abdol Hadi Mokarizadeh

University Research

Rigid sphere-rod amphiphiles (RSRAs) comprising a Keggin polyoxometalate (POM) headgroup and an oligofluorene rod with different side chain lengths (C2, C6, C10, C16, are the number of carbon atoms per side chain) were probed by all-atom molecular dynamics in THF/water mixtures (15 and 33 vol % THF) with tetrabutylammonium (TBA+) counterions to elucidate the molecular origins of dimerization. Despite strong Keggin-Keggin electrostatic repulsion, stable dimers form through a synergy of (i) hydrophobic rod/side-chain interaction that strengthens with side-chain length and (ii) counterion-mediated attraction by TBA+, which localizes near the Keggins to screen electrostatic repulsion. Packing evolves from near-parallel rods for …

Convergence Of High Throughput Experimentation And Machine Learning To Rapidly Advance Application-Specific Polymer Development, Mashrafee Aryan, Daniel Struble, Felix Campbell, Saroj Upreti, S. M.Ashik Abedin, Aahil Khambawla, Jeetain Mittal, Michael S. Dimitriyev, Emily B. Pentzer, Svetlana A. Sukhishvili, Xiaodan Gu, Boran Ma

Faculty Publications

Machine learning (ML) has heavily influenced the way scientific study is done with demonstrated successes in nearly every field. However, furthering performance and explainability of ML models in increasingly complex systems and with increasingly demanding outcomes requires a significant influx of high-quality data. To that end, this Review covers some of the techniques, instrumentation, and methodologies that have shown promise for significantly accelerating the discovery of polymer materials, optimization of their properties, and elucidation of property–application relationships through high throughput (HT) experimentation, characterization, and analysis. Attention is given to not only ML, but also to hardware advancements and their synergy …

Ion-Imprinted Polymer-Based Sensors For Toxic Metal-Ion Detection In Water: Coordination Chemistry, Transduction Strategies, And Environmental Applications, Ghita Yammouri, Gymama Slaughter

Center for Bioelectronics Publications

Toxic metal contamination in aquatic environments remains a persistent threat to human health and ecosystems. Yet, the high cost, infrastructure demands, and centralized nature of conventional analytical methods constrain routine monitoring. Ion-imprinted polymers (IIPs), a subclass of molecularly imprinted polymers, have emerged as promising synthetic recognition materials for metal-ion sensing because they generate coordination-defined binding sites with high selectivity, chemical stability, low cost, and reusability. This review summarizes recent advances in Ion-imprinted polymer (IIP)-based sensing technologies for toxic metal-ion detection in water from 2016 to 2026. It examines the fundamental recognition chemistry of IIPs, major synthesis strategies used to generate …

Superhydrophobic Cerium-Based Metal–Organic Frameworks/Polymer Nanofibers For Water Treatment, Samar A. Salim, Hani Nasser Abdelhamid,

Nanotechnology Research Centre

No abstract provided.

Experimentally Driven Numerical Model Of Carbon/Polyaniline-Based Glucose Monitoring Sensors: An Evaluation Using A New Figure Of Merit, Ziad Khalifa, Kyrillos Selim, Amira Ali, Sameh Abdellatif

Chemical Engineering

This study presents an experimentally driven numerical model for evaluating carbon/polyaniline (PANI)- based glucose monitoring sensors (GMSs), focusing on innovative configurations using graphene-PANI and carbon nanotube (CNT)-PANI composites. We performed a thorough analysis of the morphological, electrophysical, and electrical properties of these materials, ultimately leading to the extraction of key electrical parameters for integration into a finite element model (FEM). This model simulates the entire sensor, enabling the estimation of critical performance metrics such as sensitivity, limit of detection (LOD), linearity, and power consumption. Our findings demonstrate that the CNT-PANI configuration significantly outperforms the laser-induced graphene (LIG)-PANI electrode, achieving a …

Enhancing Oil Recovery With Novel Nano-Particle-Infused Surfactant Biopolymer Composite: A Comprehensive Investigation, Attia Attia, Amira Shafaay Dr., Michael Sami Alfonse Eng., George Azmi Eng., Rania Ramadan

Petroleum Engineering and Gas

The oil industry worldwide is searching for a new way to increase oil recovery. Chemical flooding has been used worldwide to improve oil recovery. In this research, the study of Enhanced Oil Recovery was carried out by using an Egyptian oil of API 42◦; the experiments were done by using Xanthan biopolymer (XG) gum with sodium dodecylbenzene sulfonate (SDBS) as a composite for the EOR process and studying the impact of different composite concentrations on oil recovery. Design Expert software was used to determine the optimum concentrations of the composite. 500 ppm concentration of graphene cobalt samarium ferrite nanoparticles (NP) …

Damage Behavior In Unidirectional Cfrp Laminates With Ply Discontinuity, M.J. Mohammad Fikry, K. T. Tan, Yutaro Arai, Ryo Inoue

University Research

This study presents a comprehensive quantitative investigation into the material properties and damage behavior of unidirectional carbon fiber reinforced plastic laminates with ply discontinuities. Laminates with varying resin gap lengths were evaluated. In situ edge observations and X-ray computed tomography were employed to assess the damage processes in the area of the ply discontinuity. These methods examined initially occurring cracks, secondary cracks, and delamination. Some unexpected cracking behavior was observed in this study. For instance, initial cracks were observed to form not at the interface but at a distance from the resin–ply interface, likely due to a constraint condition caused …

Biobased Acrylate Composites With Enhanced Strength For Additive Manufacturing, Nicole Wagner, Joseph Mcwherter

Engineering Faculty Articles and Research

With the expanding use of polymers in additive manufacturing, sustainable resins for use in vat photopolymerization are required to reduce their environmental impact. One promising approach to achieve this is to incorporate biobased fillers that replace the acrylates in photopolymer resins as ‘green’ alternatives. In this study, photopolymer composites consisting of a methacrylate resin with varying calcium carbonate powder content between 0 and 50 wt.% were investigated. A digital light processing technique was used to fabricate tensile test specimens for mechanical testing. Good printability, dimensional accuracy, and good interlayer adhesion were observed for composite resin formulations that incorporated calcium carbonate …

A Comparative Study On Natural Vs. Synthesized Polymers Combined With Silica Nanoparticles To Maximize Secondary Oil Recovery, Attia Attia, Mohamed Sadek Hamedi Al, Waleed Abd-Alsabour Ali Eng., Zeyad Tamer Elshony Eng.

Petroleum Engineering and Gas

Polymer flooding is a well-established technique for enhancing oil recovery from reservoirs. In this study, we investigate the performance of two different polymers, Xanthan Gum, and HPAM for secondary oil recovery in the sand pack. The effects of polymer concentration and high salinity on oil recovery are studied. The polymers are characterized using various measurements and tests, including viscosity, shear rate, and interfacial tension. The sand pack flooding experiments are conducted under various conditions, including varying polymer slugs, and nanosilica (silicon dioxide SiO2) concentration. The results are analyzed to determine the optimal conditions for polymer flooding for enhanced oil recovery. …

Polymorphism And Mechanical Behavior In Hot-Pressed 3d-Printed Polyamide Composite: Effects Of Pressure And Temperature, John Barber, Patricia Revolinsky, Jimesh Bhagatji, Diego Pedrazzoli, Sergii Kravchenko, Oleksandr Kravchenko

Mechanical & Aerospace Engineering Faculty Publications

The aim of this work is to study the effect of high-temperature compaction (HTC) upon the polymorphism and the mechanical behavior of an additively manufactured (AM) carbon fiber-reinforced polyamide (PA6). Different pressure and temperature levels during HTC were tested to determine the overall effect on the mechanical behavior and material crystalline composition. Treated, carbon fiber-reinforced PA6 samples were analyzed using differential scanning calorimetry, X-ray diffraction, thermogravimetric analysis, scanning electron microscopy, and three-point bending testing. When considered with respect to as-printed samples, an HTC temperature of 190 °C combined with 80 psi pressure resulted in an increased flexural modulus and strength …

A Comprehensive Review Of Piezoelectric Pvdf Polymer Fabrications And Characteristics, Nadia Ahbab, Sidra Naz, Tian-Bing Xu, Shihai Zhang

Mechanical & Aerospace Engineering Faculty Publications

Polyvinylidene fluoride (PVDF) polymer films, renowned for their exceptional piezoelectric, pyroelectric, and ferroelectric properties, offer a versatile platform for the development of cutting-edge micro-scale functional devices, enabling innovative applications ranging from energy harvesting and sensing to medical diagnostics and actuation. This paper presents an in-depth review of the material properties, fabrication methodologies, and characterization of PVDF films. Initially, a comprehensive description of the physical, mechanical, chemical, thermal, electrical, and electromechanical properties is provided. The unique combination of piezoelectric, pyroelectric, and ferroelectric properties, coupled with its excellent chemical resistance and mechanical strength, makes PVDF a highly valuable material for a wide …

Pla Polymer Binder In Core Production - Influence On Final Casting Dimensions, Artur Soroczyński, Krzysztof Rechowicz

Virginia Digital Maritime Center (VDMC) Faculty Publications

The foundry industry is seeking an ecological alternative to synthetic molding resins. This study evaluates the technological properties of core sands bonded with biodegradable polylactide (PLA). Cores prepared on a 2% quartz sand matrix were subjected to casting processes using two alloys with extremely different pouring temperatures: gray cast iron (approx. 1200 °C) and AK11 silumin (approx. 710 °C). The research methodology included macroscopic assessment, dimensional analysis using 3D scanning (GOM Inspect), and qualitative knock-out assessment supported by numerical temperature field simulation. The results showed that the high crystallization temperature of cast iron leads to complete thermal degradation of the …

Incorporating Insulin Into Alginate-Chitosan 3d-Printed Scaffolds: A Comprehensive Study On Structure, Mechanics, And Biocompatibility For Cartilage Tissue Engineering, Afsaneh Jahani, Mohammad Sagdegh Nourbakhsh, Ali Moradi, Marzieh Mohammadi, Lobat Tayebi

Electrical & Computer Engineering Faculty Publications

Osteoarthritis is a leading cause of disability worldwide, challenging current treatments to limited cartilage self-healing capacity. Cartilage tissue engineering (CTE) integrates cells, scaffolds, and signaling molecules, with Insulin being utilized as a differentiation biomolecule due to cost-effectiveness, dose-dependent influence on chondrogenesis, suitable biological activity, and ability to activate relevant receptors. Yet, administering differentiation biomolecules through conventional scaffolds poses a persistent challenge. Alginate (Alg) is commonly employed in CTE for its biocompatibility, though it lacks sufficient mechanical properties. Chitosan (Cs), while enhancing scaffold mechanical properties, but does not independently provide optimal support for chondrogenesis. While Alg-Cs scaffolds have garnered attention, challenges …

Influence Of Fused Deposition Modeling Process Parameters On The Constitutive Model Of Hyperelastic Thermoplastic Polyurethane, Lucas Gallup, Mohamed Trabia, Brendan O'Toole, Youssef Fahmy

Mechanical Engineering Faculty Research

Thermoplastic polyurethanes (TPUs) are suited for fused deposition modeling (FDM) of parts that require high levels of flexibility and strength. Predicting the deformation of TPU parts produced using FDM may be difficult, especially under large deformations, as their constitutive models depend on the printing process parameters. The lack of understanding led to the absence of constitutive models for TPU parts produced using FDM. This work aims to identify accurate hyperelastic constitutive models. Six groups of uniaxial tensile specimens were produced using FDM. These groups were made with variations in two process parameters, which were infill geometry and extrusion nozzle temperature. …

Liquid Crystalline Collagen Assemblies As Substrates For Directed Alignment Of Human Schwann Cells, Homa Ghaiedi, Luis Carlos Pinzon-Herrera, Saja Alshafeay, Leonard Harris, Jorge Almodovar, Karthik Nayani

Chemical Engineering Faculty Publications and Presentations

Collagen is a key component of the extracellular matrix (ECM) and well-oriented domains of collagen are important for mimicking the local cell environment in vitro. While there has been significant attention directed towards the alignment of collagen, formation of large-scale oriented domains remains a key challenge. Type I collagen self-assembles to form liquid crystalline (LC) mesophases in acidic conditions at concentrations above 100 mg mL−1. The LC mesophase provides an efficient platform for large-scale alignment and patterning of collagen coated substrates. However, there still exist challenges related to solubilizing and processing of collagen at such high concentrations in order …

Solubility Characterization Of Organic Molecules For Aqueous Organic Redox Flow Batteries, Anthony W. Ferrell, Harkeerith K. Vij, Seamus D. Jones

College of Engineering Summer Undergraduate Research Program

The major obstacle to renewable energy sources is a lack of long-term energy storage capabilities. Energy produced during the day dissipates, leaving insufficient electricity for at night. The goal of the project is to design an Aqueous Organic Redox Flow Battery (AORFB) to act as long-term energy storage. Work has been done using machine learning to identify suitable compounds for the batteries. In this work there was no indication as to the aqueous solubility of the molecules; this controls the device’s energy storage capabilities. We used a machine learning model to determine the aqueous solubility of slightly more than 3000 …

Voltammetric Determination Of Hydrogen Peroxide At Decorated Palladium Nanoparticles/Poly 1,5- Diaminonaphthalene Modified Carbon-Paste Electrode, Ziad Khalifa, Mohamed Fathi Abo Oura, Magdi Abdelazzem, Ablah Hathoot

Chemical Engineering

In this work, palladium nanoparticles (PdNPs)/p1,5-DAN/ carbon paste electrode (CPE) and p1,5-DAN/CPE sensors have been developed for determination of hydrogen peroxide. Both sensors showed a highly sensitive and selective electrochemical behaviour, which were derived from a large specific area of poly 1,5 DAN and super excellent electroconductibility of PdNPs. PdNPs/p1,5-DAN/CPE exhibited excellent performance over p1,5-DAN/CPE. Thus, it was used for detecting hydrogen peroxide (H2O2) with linear ranges of 0.1 to 250 μM and 0.2 to 300 μM as well as detection limits (S/N= 3) of 1.0 and 5.0 nM for square wave voltammetry (SWV) and cyclic voltammetry (C.V) techniques, respectively. …

Carbon-Based Nanocomposite Membranes For Membrane Distillation: Progress, Problems And Future Prospects, Chhabilal Regmi, Yuwaraj K. Kshetri, S. Ranil Wickramasinghe

Chemical Engineering Faculty Publications and Presentations

The development of an ideal membrane for membrane distillation (MD) is of the utmost importance. Enhancing the efficiency of MD by adding nanoparticles to or onto a membrane’s surface has drawn considerable attention from the scientific community. It is crucial to thoroughly examine state-of-the-art nanomaterials-enabled MD membranes with desirable properties, as they greatly enhance the efficiency and reliability of the MD process. This, in turn, opens up opportunities for achieving a sustainable water–energy–environment nexus. By introducing carbon-based nanomaterials into the membrane’s structure, the membrane gains excellent separation abilities, resistance to various feed waters, and a longer lifespan. Additionally, the use …

Characterization Of Tunable And Responsive Functionalized Cellulose Nanofiber (Cnf) Gels With Applications As A 3d Bioprinting Ink, Charles Joseph Jouaneh

Senior Honors Projects

No abstract provided.

Radiation-Induced Polymerization Of Thermo-Responsive Polymers And Comprehensive Characterization For Improved Performance, Attia Attia, Islam Mohamed Eng., Mohamed El-Deab Prof., Nabila Maziad Prof.

Petroleum Engineering and Gas

Early water breakthrough with high water cut through highly conductive thief zones is a prevalent problem in many water-flooded oil reservoirs. Smart polymers that are sensitive to temperature changes, also known as thermo-responsive polymers, e.g., polyethylene glycol (PEG) have great advantages over conventional polymers that can be exploited to solve the problem of conductive thief zones. Thus, this study aims at designing and synthesizing a thermo-responsive polymer using Gamma Ray Induced radiation with good tolerance against high temperature, and high salinity reservoir conditions with feasible and economic synthesis procedure for application in Egyptian oil reservoirs. That is a combined use …

Role Of Nitrogenous Functional Group Identity In Accelerating 1,2,3- Trichloropropane Degradation By Pyrogenic Carbonaceous Matter (Pcm) And Sulfide Using Pcm-Like Polymers, Han Cao, Jingdong Mao, Paul G. Tratnyek, Wenqing Xu

Chemistry & Biochemistry Faculty Publications

Groundwater contamination by 1,2,3-trichloropropane (TCP) poses a unique challenge due to its human toxicity and recalcitrance to degradation. Previous work suggests that nitrogenous functional groups of pyrogenic carbonaceous matter (PCM), such as biochar, are important in accelerating contaminant dechlorination by sulfide. However, the reaction mechanism is unclear due, in part, to PCM's structural complexity. Herein, PCM-like polymers (PLPs) with controlled placement of nitrogenous functional groups [i.e., quaternary ammonium (QA), pyridine, and pyridinium cations (py⁺)] were employed as model systems to investigate PCM-enhanced TCP degradation by sulfide. Our results suggest that both PLP-QA and PLP-py⁺ were highly effective …

Characterization Of Interlayer Laser Shock Peening During Fused Filament Fabrication Of Polylactic Acid (Pla), Fabien Denise

Department of Mechanical and Materials Engineering: Dissertations, Theses, and Student Research

The field of additive manufacturing (AM) has gained a significant amount of popularity due to the increasing need for more sustainable manufacturing techniques and the adaptive development of complex product geometries. The problem is that AM parts routinely exhibit flaws or weaknesses that affect functionality or performance. Over the years, surface treatments have been developed to compensate certain flaws or weaknesses in manufactured products. Combining surface treatments with the modularity of additive manufacturing could lead to more adaptable and creative improvements of product functions in the future. The current work evaluates the feasibility of pursuing a new research axis in …

Influence Of Metal-Coordinating Comonomers On The Coordination Structure And Binding In Magnetic Poly(Ionic Liquid)S, Kayla Foley, Lucas Condes, Keisha B. Walters

Chemical Engineering Faculty Publications and Presentations

A poly(ionic liquid) (PIL), poly(acrylamide-co-diallyl dimethylammonium chloride), was systematically complexed with Co²⁺, Fe³⁺, and Co²⁺/Fe³⁺ (mixed) at different molar equivalencies to form a series of magnetic PILs (MPILs). These novel MPILs were utilized to examine molecular structure and binding between the polymer and metal species using comprehensive spectroscopic studies in both dry and liquid states. FTIR, X-ray photoelectron, UV-vis, and Raman spectroscopies showed evidence of metal coordination of both the iron and cobalt chloride species with the acrylamide comonomer. Using AC susceptibility measurements, the MPILs were found to have magnetic properties …

Solution And Film Self-Assembly Behavior Of A Block Copolymer Composed Of A Poly(Ionic Liquid) And A Stimuli-Responsive Weak Polyelectrolyte, Kayla Foley, Keisha B. Walters

Chemical Engineering Faculty Publications and Presentations

Cu(0)-mediated atom transfer radical polymerization was used to synthesize a poly(ionic liquid), poly[4-vinylbenzyl-3-butylimidazolium bis(trifluoromethylsulfonyl)imide] (PVBBImTf₂N), a stimuli-responsive polyelectrolyte, poly[2-(dimethylamino)ethyl methacrylate] (PDMAEMA), and a novel block copolymer formed from these two polymers. The synthesis of the block copolymer, poly[2-(dimethylamino) ethyl methacrylate]-block-[poly(4-vinylbenzyl-3-butylimidazolium bis(trifluoromethylsulfonyl)imide] (PDMAEMA-b-PVBBImTf₂N), was examined to evaluate the control of “livingness” polymerization, as indicated by molecular weight, characterizations of degree of polymerization, and ¹HNMR spectroscopy. 2D DOSY NMR measurements revealed the successful formation of block copolymer and the connection between the two polymer blocks. PDMAEMA-b-PVBBImTf₂N was further characterized …

Application Of The Core Shell Model For Strengthening Polymer Filament Interfaces, Yu-Chung Lin, Aniket Raut, Yiwei Fang, Yifan Yin, David Sprouster, Tai-De Li, Guillaume Freychet, Mikhail Zhernenkov, Steve Nitodas, Jonathan Sokolov, Yuval Shmueli, Miriam Rafailovich

Advanced Science Research Center

While surface segregation has been intensively studied in thin films, relatively little has been investigated in filament geometries. In contrast to thin films, the filament surface forms a continuum, with interactions both at the free air and internal filament interface, which makes it difficult to achieve an equilibrium configuration. This asymmetry has become particularly apparent with the increasing use of additive manufacturing where entire structures are constructed via layered deposition of filamentous layers from a moving thermal nozzle. In addition, this process is highly non-equilibrated with poor thermal retention and is responsible for insufficient filament–filament interfacial fusion and internal pore …

Machine Learning Prediction Of Glass Transition Temperature Of Conjugated Polymers From Chemical Structure, Amirhadi Alesadi, Zhiqiang Cao, Zhaofan Li, Song Zhang, Haoyu Zhao, Xiaodan Gu, Wenjie Xia

Faculty Publications

Predicting the glass transition temperature (T_g) is of critical importance as it governs the thermomechanical performance of conjugated polymers (CPs). Here, we report a predictive modeling framework to predict T_g of CPs through the integration of machine learning (ML), molecular dynamics (MD) simulations, and experiments. With 154 T_g data collected, an ML model is developed by taking simplified “geometry” of six chemical building blocks as molecular features, where side-chain fraction, isolated rings, fused rings, and bridged rings features are identified as the dominant ones for T_g. MD simulations further unravel the fundamental roles …