Article
Polymer Science
Baris Demir, Ian Hamerton
Summary: The development of a robust and reproducible triazine ring formation procedure allows for reliable modeling, testing, and tuning of polymer structures for use in molecular simulations. This procedure provides sufficient details for modeling polymers generated via ring formation between cyanate groups. Predicted macroscopic properties are in good agreement with available experimental data, making this procedure a useful platform for modeling cyanate esters and adaptable for generating porous polymers such as covalent organic frameworks.
Article
Engineering, Multidisciplinary
Wenxing Jiang, Xianhong Zhang, Dong Chen, Yuhong Ma, Wantai Yang
Summary: A novel modification strategy utilizing BMI-HPPs was developed to reduce the dielectric constant and enhance the toughness of CE resins, showing great potential in the fields of microelectronics and aerospace. The modified CE resins exhibited significantly improved properties, including lower ε values, enhanced wave transmission, and increased impact strength compared to pristine CE resins.
COMPOSITES PART B-ENGINEERING
(2021)
Review
Polymer Science
Andrey Galukhin, Sergey Vyazovkin
Summary: This article reviews the time-honored and most recent studies on the mechanisms and kinetics of cyanate esters polymerization. It covers different types of processes and discusses suitable models and techniques for describing the kinetic and diffusion regimes of polymerization. The importance of calorimetric measurements in polymerization studies is emphasized.
MACROMOLECULAR CHEMISTRY AND PHYSICS
(2023)
Article
Polymer Science
Junji Ueyama, Ryo Ogawa, Akihiko Tsuge, Takeshi Endo
Summary: Curing agents with good storage stability for cyanate ester resins have been developed, allowing for rapid and efficient curing at low temperatures. Despite reduced nucleophilicity, the curing reaction with cyanate esters still occurs immediately, making control of the reaction challenging due to the equilibrium between phenol and amine. By suppressing molecular motions with polymers, the hardeners exhibit improved storage stability and reactivity towards cyanate esters.
JOURNAL OF APPLIED POLYMER SCIENCE
(2021)
Article
Polymer Science
Lyaysan Amirova, Christian Brauner, Markus Grob, Nicolas Gort, Fabian Schadt, Nikos Pantelelis, Thomas Ricard, Wilco Gerrits
Summary: A cure kinetics investigation was conducted on a high temperature-resistant phenol novolac cyanate ester toughened with polyether sulfone blend, using non-isothermal differential scanning calorimetry. Thin ply carbon fiber prepreg based on this blend was fabricated, and plates for in-situ cure monitoring were manufactured using automated fiber placement. Online monitoring of curing behavior was carried out using Optimold sensors and Online Resin State software.
Article
Polymer Science
Gabriele Voto, Leela Sequeira, Alexandros A. Skordos
Summary: This study introduces a cure kinetics methodology for tailoring initial matrix formulations focusing on matrix constituents reactivity. The method has been validated on a wide range of epoxy/amine formulations, allowing the design of customized matrix systems with specific reactivity and cure time.
Review
Thermodynamics
Aneesh Vasudev, Maciej Mikulski, Praveen Ramanujam Balakrishnan, Xiaoguo Storm, Jacek Hunicz
Summary: Many researchers believe multi-zone, chemical kinetics-based models are essential for development of low-temperature combustion engines. However, these models are not widely available and their assumptions vary, impacting their applicability. This study aims to overcome these barriers by providing a comprehensive review and detailed information to inspire improved multi-zone toolchains. It also presents a high-level vision of how multi-zone models can evolve.
PROGRESS IN ENERGY AND COMBUSTION SCIENCE
(2022)
Article
Materials Science, Characterization & Testing
N. Lorenz, M. Mueller-Pabel, J. Gerritzen, J. Muller, B. Groeger, D. Schneider, K. Fischer, M. Gude, Ch Hopmann
Summary: A fast crosslinking reaction is crucial for the economical production of automotive components in liquid composite molding processes. This study provides comprehensive results on the characterization of thermo-mechanical properties, pressure dependent reaction kinetics and shrinkage of fast curing epoxy resins, which give important advice for improved process modeling and facilitate prioritisation for future characterization of such resins.
Article
Materials Science, Textiles
Tong Liu, Lili Xue, Fan Wu, Jin Su, Yanyan Xu, Chao Wang, Wei Fan, Lin Hou
Summary: This paper quantitatively studied the interfacial properties of CF/BMI resin under thermo-oxidative aging and established a prediction model based on grey model theory. The results showed that the interfacial strength decreases exponentially with aging time, and the grey model successfully predicted the interfacial properties. This work is important for studying the evolution of interfacial properties of other fiber-reinforced polymer composites under extreme environments.
TEXTILE RESEARCH JOURNAL
(2023)
Article
Energy & Fuels
Oscar E. Medina, Jaime Gallego, Jose Daniel Redondo, Farid B. Cortes, Camilo A. Franco
Summary: This study evaluates the effect of pressure on the oxidation behavior of saturates, aromatics, and resins (S-Ar-R) fractions. The results show that pressure has a significant impact on the oxidation process of the components. With increasing pressure, the amount of oxygen chemisorbed by the mixtures increases. Additionally, structures formed at high pressure exhibit higher reactivity, resulting in lower temperatures for total consumption of the samples.
Article
Energy & Fuels
Wu Gao, Renato Zagorscak, Hywel Rhys Thomas
Summary: This paper successfully applies a thermal-hydraulic-chemical model to simulate laboratory and ex-situ coal combustion experiments, focusing on temperature development, syngas composition, coal pore structure alteration, and cavity growth in the UCG process. The simulations show good agreement with experimental results and provide insights into the dynamics of UCG reactors.
INTERNATIONAL JOURNAL OF COAL GEOLOGY
(2021)
Article
Energy & Fuels
Shuai Zhao, Wanfen Pu, Jingjun Pan, Sen Chen, Liwei Zhang
Summary: This study analyzed the thermo-oxidative characteristics and kinetics of light, heavy, and extra-heavy oils using accelerating rate calorimetry (ARC). The results showed that light oil could be suitable for air injection, while heavy oil required higher ignition temperatures and longer ignition times. Extra-heavy oil had higher onset self-exothermic and auto-ignition temperatures, indicating the need for even higher ignition temperatures and longer ignition times in in-situ combustion (ISC) processes. The study also provided recommendations for heating heavy and extra-heavy oil reservoirs near the wellbore based on ARC results.
Article
Polymer Science
Abdullah Taner Bisgin, Orhan Gezici
Summary: In this study, two synthetic resins were modified with mussel-inspired chemistry to enhance their ability to adsorb Cu(II). The kinetics of direct Cu(II) adsorption were investigated and modeled using different kinetic models. The results showed that the adsorption mechanisms were diffusion-controlled for one resin and adsorption-controlled for the other. Both resins were able to bind Cu(II) in forms that were not possible in their original state, and exhibited high adsorption capacities at low initial Cu(II) concentrations. These findings are important for understanding the nature of heavy metal adsorption kinetics on porous polymeric resins coated with the modified resins.
JOURNAL OF POLYMER RESEARCH
(2022)
Article
Food Science & Technology
Arnesh Palanisamy, Marco Ramaioli, Paul Menut, Artemio Plana-Fattori, Denis Flick
Summary: This study directly considers the trajectory and swelling of each starch granule through a combination of CFD and DEM simulations, revealing the behavior of starch granules during heating. The results show a shear-induced random walk of particles and indicate that swelling first occurs near the heated wall, followed by migration of swollen granules toward zones of lower solid fraction.
FOOD STRUCTURE-NETHERLANDS
(2021)
Article
Green & Sustainable Science & Technology
Eman L. Omairey, Fan Gu, Yuqing Zhang
Summary: Long-term oxidative ageing in asphalt pavements involves multiple physical fields and requires a comprehensive multiphysics model to accurately assess its effects. A new finite element model was developed to address the high nonlinearity and circular dependency of ageing-related physics. This model successfully predicted pavement temperature profiles and oxidation levels across different climate zones.
JOURNAL OF CLEANER PRODUCTION
(2021)
Article
Multidisciplinary Sciences
Sofia Kapsiani, Brendan J. Howlin
Summary: A machine learning model based on the DrugAge database data was developed to predict whether a chemical compound would extend the lifespan of Caenorhabditis elegans. The best performing classifier using molecular descriptors achieved an AUC of 0.815, with top features related to atom counts and charge properties. The model successfully classified compounds in an external database, with flavonoids, fatty acids, and organooxygen compounds identified as potentially extending the lifespan of Caenorhabditis elegans.
SCIENTIFIC REPORTS
(2021)
Article
Green & Sustainable Science & Technology
Amy M. Fitzgerald, Nathan Wong, Annabel V. L. Fitzgerald, David A. Jesson, Ffion Martin, Richard J. Murphy, Tim Young, Ian Hamerton, Marco L. Longana
Summary: This study evaluated the environmental impact of a new technology and suggested methods to reduce energy demand and reuse water resources. The study also analyzed the environmental impacts of operating the machine in different European countries and found that using renewable energy sources can reduce air pollutants. Furthermore, the transportation method also plays a significant role in the overall environmental impact.
Article
Materials Science, Multidisciplinary
Matthew A. Bone, Brendan J. Howlin, Ian Hamerton, Terence Macquart
Summary: Polymeric materials modelling can accelerate the discovery of new materials, AutoMapper is an open-source application that automates the generation of simulation files, eliminating the majority of human effort through an iterative path search algorithm to accurately map pre- and post-reaction polymerisation structures.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Marcus Purse, Ben Holmes, Marco Sacchi, Brendan Howlin
Summary: This study investigates the pyrolysis and charring mechanisms of large phenol-formaldehyde resin structures using Reactive Molecular Dynamics simulations. It reveals the significant role of ring openings in thermal decomposition and calculates the thermal and mechanical properties of the final pyrolysed structures.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Chemistry, Analytical
Suihua He, Pascaline Bouzy, Nicholas Stone, Carwyn Ward, Ian Hamerton
Summary: By incorporating 1-(2-aminoethyl)piperazine (AEPIP) into a commercial epoxy blend, selective localization of amine-functionalized graphene nanoplatelets (A-GNPs) was achieved, resulting in a bicontinuous microstructure. Spectral imaging techniques and optical photothermal infrared (O-PTIR) spectroscopy were used to study the morphology and structure of the cured blend.
ANALYTICAL CHEMISTRY
(2022)
Article
Chemistry, Applied
Matthew Wearon, Brendan J. Howlin, Chris Lowe, Marie-Laure Abel, John F. Watts
Summary: Computational simulations can save time and costs, providing additional guidance and understanding. This study used molecular dynamics simulations to investigate the interactions and miscibility of immiscible polymer blends, revealing different levels of miscibility and phase segregation depending on the backbone structures. Coarse-grained simulations were also conducted to examine the morphology of polyester blends at a mesoscopic level.
PROGRESS IN ORGANIC COATINGS
(2022)
Article
Nanoscience & Nanotechnology
Zhiwei Huang, Eleonora Calicchia, Izabela Jurewicz, Edgar Munoz, Rosa Garriga, Giuseppe Portale, Brendan J. Howlin, Joseph L. Keddie
Summary: This study introduces a novel method of using self-assembled oligoglycine as a stabilizer for Pickering emulsions, and discovers that the oligoglycine can adsorb at the oil/water interface and stabilize the emulsion. The oligoglycine also shows a strong pH response in an acidic environment. These findings have potential applications in the field of biomedical and pharmaceuticals.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Physical
Narongkorn Krajangsawasdi, Ian Hamerton, Benjamin K. S. Woods, Dmitry S. Ivanov, Marco L. Longana
Summary: This paper explores the use of a novel discontinuous fibre reinforced thermoplastic filament called Discontinuous Aligned Fibre Filament (DcAFF) for 3D printing to produce complex structural parts. The study reshapes initial carbon fibre-poly(lactic acid) (PLA) tape into a circular filament, DcAFF, using a scalable machine designed for high production rates. The filaments are then printed using a general-purpose 3D printer. Tensile and open-hole tensile tests show that the DcAFF specimens have superior mechanical properties compared to other PLA-based 3D printed composites. The failure mechanism of the composite transitions from brittle to ductile through the printing path raster.
Article
Chemistry, Physical
Narongkorn Krajangsawasdi, Duc H. Nguyen, Ian Hamerton, Benjamin K. S. Woods, Dmitry S. Ivanov, Marco L. Longana
Summary: DcAFF is a novel fused filament fabrication (FFF) 3D printing material made of highly aligned discontinuous fibres. This study investigates the challenges in printing accuracy for DcAFF and examines techniques for improving it. By adjusting machine parameters and introducing a compensation algorithm, the printing precision can be improved for complex geometries.
Article
Materials Science, Multidisciplinary
Anuradha Kamble, Suihua He, Jonathan R. Howse, Carwyn Ward, Ian Hamerton
Summary: For the first time, convolutional neural networks (CNN) were used to identify phase-separated microstructures in a novel nano-modified polymer composite. The CNN model achieved an accuracy of 65.4% and a 0.5 F1 score using an initial dataset, which was further improved to 80.1% accuracy and a 0.9 F1 score with additional experiments. The trained CNN model significantly reduced the time and cost required for manual screening and characterization.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Dominic R. Palubiski, Marco L. Longana, Janice M. Dulieu-Barton, Ian Hamerton, Dmitry S. Ivanov
Summary: This study proposes a repair methodology for interlaminar failure in composites using repairable vitrimer resin. By incorporating a vitrimer matrix into the damaged-prone region during manufacturing and utilizing vacuum pressure and heating, interlaminar failure can be repaired without introducing additional damage. The feasibility of incorporating reparable regions at the manufacturing stage has been successfully demonstrated, achieving higher performance than traditional repair methods.
MATERIALS & DESIGN
(2023)
Article
Polymer Science
J. F. Gargiuli, G. Quino, R. Board, J. C. Griffith, M. S. P. Shaffer, R. S. Trask, I. Hamerton
Summary: Four commercial high-performance aerospace aromatic epoxy matrices were evaluated in terms of their mechanical and thermal properties. The results showed that the thermoplastic toughened formulation exhibited improved overall stress values, while the particle-toughened sample displayed decreased stress values past the yield point. The resin with combined toughening agents performed similarly to the baseline material. Additionally, the dilation angles during plastic deformation were close to 0 degrees. The compressive modulus of the fully formulated resins was higher than that of the model resins, although it came at the expense of yield stress.
Article
Materials Science, Multidisciplinary
Yue Tang, Henry E. Symons, Pierangelo Gobbo, Jeroen Sebastiaan Van Duijneveldt, Ian Hamerton, Sebastien Rochat
Summary: A benzoxazine system combining liquid cardanol-based benzoxazine and an effective initiator with bisphenol A-based benzoxazine has been proposed. The mixture shows excellent fluidity and a relatively low peak polymerization temperature, and the cured polybenzoxazine exhibits high thermal decomposition temperature, moderate glass transition temperature, and robust mechanical strength comparable to the homopolymer obtained from curing bisphenol A-based benzoxazine.
ACS APPLIED POLYMER MATERIALS
(2023)
Article
Chemistry, Physical
Cedric Vallee, Brendan J. Howlin, Rebecca Lewis
Summary: This study computed the free energy profiles for ion permeation in two different structures of ASIC1, revealing that Na+ has significantly different energy profiles between the two structures. The results support previous observations and highlight the importance of the 'HG' motif in the interactions between the pore and permeating cations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Applied
Xiaodan Wu, Zihan Wang, Guansong Shao, Bingyang Qin, Ying Wang, Tao Wang, Zhiguo Liu, Yujie Fu
Summary: In this study, a new type of cellulose-based ionic imprinting adsorbent was developed for the selective removal of cobalt ions. The adsorbent exhibited excellent adsorption performance, high cycling stability, and preferential selectivity for cobalt ions. The simple preparation method and promising application prospects make it a promising candidate for water treatment.
REACTIVE & FUNCTIONAL POLYMERS
(2024)
Article
Chemistry, Applied
Chandirasekar Shanmugam, Vanitha Marimuthu, Nagappan Rajendiran
Summary: In this study, monodispersed gold and silver nanoparticles were synthesized using cholic acid functionalized star poly(DL-lactide) as a capping and reducing agent. The synthesized materials were found to be effective heterogeneous catalysts for the reduction reaction.
REACTIVE & FUNCTIONAL POLYMERS
(2024)
Article
Chemistry, Applied
Bianca-Iulia Ciubotaru, Mirela-Fernanda Zaltariov, Mihaela Dascalu, Adrian Bele, Alexandra Bargan, Maria Cazacu
Summary: Porous networks were obtained using polysiloxanes pendant functionalized with aminopropyl groups. The addition of certain substances, such as ammonium bicarbonate and acetic acid, promoted the porosity and covalent cross-linking of the polymer. The resulting materials exhibited high dielectric permittivity and significant electrical output signal when subjected to compression, making them suitable for capacitive pressure sensors.
REACTIVE & FUNCTIONAL POLYMERS
(2024)
Article
Chemistry, Applied
Mohamed A. Zein, Basim H. Asghar, Abdulaziz M. Almohyawi, Norah F. Alqahtani, Ahmed Alharbi, J. Alkabli, Reda F. M. Elshaarawy, Lamia A. Ismail
Summary: In this study, new amphiphilic chitosan-thyme extract-nanosilver nanocomposites were prepared, which synergistically inhibited bacterial biofilm formation and bacterial proliferation. The nanocomposites disrupted bacterial cell membranes, causing cell death, and prevented biofilm formation. In addition, the nanocomposites exhibited good biocompatibility, making them potential candidates for biomedical applications.
REACTIVE & FUNCTIONAL POLYMERS
(2024)
Review
Chemistry, Applied
Norah F. Alqahtani
Summary: This review explores the potential of Imidazolium-based ionic liquids (ImILs) in improving the solubility, stability, and functionality of chitosan, and provides an overview of the types and preparation methods of functionalized imidazolium ionic liquids (FImILs). Additionally, it discusses the various opportunities offered by FImIL-chitosan derivatives.
REACTIVE & FUNCTIONAL POLYMERS
(2024)
Article
Chemistry, Applied
Olesya N. Zabegaeva, Alexey F. Kosolapov, Sergei L. Semjonov, Mariam G. Ezernitskaya, Egor S. Afanasyev, Ivan A. Godovikov, Alexander Chuchalov, Dmitriy A. Sapozhnikov
Summary: Polyimides are commonly used as primary protective coatings for optical fibers in high-temperature applications. However, the manufacturing process is complicated due to certain drawbacks. This study shows the potential use of polyamide-imides as highly reliable protective coatings for optical fibers.
REACTIVE & FUNCTIONAL POLYMERS
(2024)
Article
Chemistry, Applied
Luis Miguel Nunez Tapia, Pascal Thebault, Laurent Bischoff, Alain Ledoux, Florian Defontaine, Olivier Lesouhaitier, Fabrice Burel
Summary: A water soluble cationic bis-cyclocarbonate was prepared through a three steps procedure, and non-isocyanate polyurethanes were prepared in acetonitrile with high yields. The resulting materials exhibited good thermal properties and hydrophilic properties. The polyurethane thermoset showed high inhibition towards bacteria, and the bis-cyclocarbonate oligomer was found to be harmless to organisms.
REACTIVE & FUNCTIONAL POLYMERS
(2024)