Article
Polymer Science
Mujib Ur Rahman, Yonghao Xi, Haipeng Li, Fei Chen, Dongjie Liu, Jinjia Wei
Summary: This study investigated the stability/instability behavior of polystyrene (PS) films of different thickness on silicon substrates, revealing factors such as effective viscosity, solvent strength, and various interactions on the substrate surface that affect the decrement in residual film thickness, growth of holes in the film, and film dewetting. The results showed that the polarity of the rinsing solvent, film thickness, and substrate type impacted the behavior of the polymer film, highlighting the importance of polymer-substrate interactions in determining the overall stability of the PS thin films.
Article
Polymer Science
Martina Plank, Florian Volker Friess, Carina Vera Bitsch, Jens Pieschel, Julija Reitenbach, Markus Gallei
Summary: In this study, a modular strategy using maleimide-thiol reaction was presented for the synthesis of block copolymers (BCPs). Anionic polymerization and atom transfer radical polymerization were used to produce end-functionalized homopolymers. BCPs of different molecular weights and segment ratios, including PHEMA, were successfully synthesized with molecular weights up to 128 kg mol(-1) and a polydispersity index of 1.18. The access of PS-b-PHEMA to isoporous integral membranes by the SNIPS process was confirmed, and the resulting membranes showed high water flux and transmembrane pressure, demonstrating the utility of scalable SNIPS membrane formation for biomedical and water filtration applications.
Article
Thermodynamics
Paolo E. Santangelo, Marcello Romagnoli, Marco Puglia
Summary: Inkjet printing has evolved significantly and is widely used for various applications. This study presents an experimental approach to evaluate the drying kinetics and foam formation in inks used in fuel-cell manufacturing. The methods used in this study allow for the assessment of ink printability, quantitative comparison of different inks, and evaluation of commonly used additives.
EXPERIMENTAL THERMAL AND FLUID SCIENCE
(2022)
Article
Nanoscience & Nanotechnology
Olivier J. J. Ronsin, DongJu Jang, Hans-Joachim Egelhaaf, Christoph J. Brabec, Jens Harting
Summary: In solution processing of thin films, the evaporation kinetics of fluid mixtures play a crucial role in determining the final morphology and properties of the film. A new phase-field model is proposed to simulate the evaporation kinetics of these mixtures, focusing on local liquid-vapor equilibrium and diffusion at the film surface. The simulations show that the evaporation rate is time-dependent for mixtures due to changing composition, but can become almost constant for highly nonideal mixtures in certain conditions.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Physics, Multidisciplinary
Qiyun Tang, Marcus Mueller
Summary: Numerical calculations demonstrate an anomalous liquid expansion when quenching a binary mixture to low pressures in the vapor phase. This evaporation-induced expansion is attributed to pressure imbalance near the liquid-vapor interface, influenced by the complex thermodynamics and dynamic asymmetries of binary mixtures. Careful modulation of pressure quench in the vapor phase can induce spinodal bubble formation inside the liquid phase.
PHYSICAL REVIEW LETTERS
(2021)
Article
Engineering, Chemical
Shu Kikuchi, Ryoka Shoji, Shinji Kanehashi, Guanghui Ma, Kenji Ogino
Summary: Hierarchical nanostructures in polymer blends consisting of PBTPA, PMMA, and PBTPA-b-PMMA were fabricated using a solvent evaporation method. The morphology was influenced by the molecular weight and chemical composition of PBTPA-b-PMMA, molecular weights of homopolymers, and blend composition. The addition of PBTPA-b-PMMA caused a transition from core-shell to Janus or inversed core-shell structures, depending on the molecular weight of PBTPA segment. Watermelon-like particles were observed when the molecular weight of the PMMA segment was higher than that of the PMMA homopolymer. The interfacial tension between PBTPA and the aqueous phase was reduced by PBTPA-b-PMMA.
Article
Materials Science, Multidisciplinary
Maxime Siber, Olivier J. J. Ronsin, Jens Harting
Summary: Understanding the morphology formation process of solution-cast photoactive layers (PALs) is crucial for optimized solar cell fabrication. A Phase-Field computational framework is developed to simulate PAL processing. This study explores the crystallization mechanisms of non-evaporating, crystallizing binary mixtures and provides a comprehensive description of the thermodynamic and kinetic mechanisms associated with different crystallization modes.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
Syed Ibrahim Gnani Peer Mohamed, Siamak Nejati, Mona Bavarian
Summary: The research reports the fabrication of chemically stable and high-permeance polymeric membranes for use in solvent filtration, by synthesizing polymeric nanoparticles and integrating them into thin-film composite membranes. The membranes demonstrate stability in organic solvents and exhibit high permeance, with the main reason behind the improved performance being the use of polymeric nanoparticles compatible with the polyamide layer.
ACS APPLIED POLYMER MATERIALS
(2021)
Article
Energy & Fuels
A. Thomere, N. Barreau, N. Stephant, C. Guillot-Deudon, E. Gautron, M. T. Caldes, A. Lafond
Summary: This study investigates the origin of the bi-layered structure of CuIn1-xGaxS2 (CIGS) films deposited following a 3-stage process. Interrupting the growth at key steps and characterizing the differences using various techniques, a model attributing composition plateaus to the formation of Cu-poor crystalline phases is proposed.
SOLAR ENERGY MATERIALS AND SOLAR CELLS
(2022)
Review
Physics, Multidisciplinary
Changhang Huang, Yanyan Zhu, Xingkun Man
Summary: Block copolymers (BCPs) are a special type of polymeric system with chemically distinct homopolymer blocks tethered together, used in bulk and thin film forms for nanotechnology applications. Progress in tailoring mesoscopic and nanoscopic structures of BCP thin films using external fields relies on precise control of structural orientation, local alignment, and long-range ordering, with conventional polymer field theory and numerical solution schemes playing a key role. Experimental and theoretical insights into the next generation of strategies for obtaining desired BCP thin film patterns and their industrial applications are also provided.
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Sepideh Taheri, Abbas El-Zein
Summary: This study evaluated the effect of Na-CMC additive on the formation of crack patterns in bentonite clay undergoing dehydration. The results showed that polymer-modified samples consistently exhibited reduced levels of desiccation cracking compared to unmodified ones under different environmental conditions. Na-CMC with a DS of 0.9 generated a higher resistance to cracking.
APPLIED CLAY SCIENCE
(2023)
Article
Engineering, Chemical
Jiahui Hu, Gergo Ignacz, Rifan Hardian, Gyorgy Szekely
Summary: This study focuses on the fabrication and characterization of a novel polytriazinane network polymer for TFC membranes. The membranes demonstrated high stability in organic solvents but were susceptible to acidic hydrolysis. A polyimide aerogel support was used in TFC fabrication to achieve high solvent permeance.
JOURNAL OF MEMBRANE SCIENCE
(2023)
Article
Energy & Fuels
Gilmar F. Arends, Jae Bem You, John M. Shaw, Xuehua Zhang
Summary: This study investigates the effects of liquid composition on the displacement process of ternary liquid mixtures in a quasi-2D microchannel, highlighting the importance of manipulating phase separation to enhance mass transport in confinement. The boundary between the solution and displacing liquid changes from a defined interface to a diffusive interface as the initial 1-octanol composition in the solution is reduced, impacting the displacement rate and phase separation behaviors.
Article
Chemistry, Multidisciplinary
Hossein Jalaei Salmani, Hamed Karkhanechi, Sungil Jeon, Hideto Matsuyama
Summary: Organic solvent nanofiltration, reverse osmosis, and forward osmosis have made progress in separating organic liquid mixtures. Predictions of osmotic pressure using the CPA equation of state and original definition show better accuracy than the Van't Hoff equation.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2022)
Article
Engineering, Chemical
M. Rosario Cervellere, Xianghong Qian, David M. Ford, Christina Carbrello, Sal Giglia, Paul C. Millett
Summary: A phase-field model was developed to simulate the formation of porous polymeric membranes via non-solvent induced phase separation, showing good predictive capabilities. Experimental results indicated a correlation between the pore morphology of the membranes and the composition of the coagulation bath.
JOURNAL OF MEMBRANE SCIENCE
(2021)
Article
Nanoscience & Nanotechnology
Daniel Salatto, Zhixing Huang, Peter Todd Benziger, Jan-Michael Y. Carrillo, Yashasvi Bajaj, Aiden Gauer, Leonidas Tsapatsaris, Bobby G. Sumpter, Ruipeng Li, Mikihito Takenaka, Wei Yin, David G. Thanassi, Maya Endoh, Tadanori Koga
Summary: Synergistic nanostructured surfaces combining bactericidal and bacteria-releasing properties were reported in this study. A diblock copolymer was used to fabricate vertically oriented cylindrical structures on silicon substrates. The results demonstrate that these surfaces exhibit highly effective bactericidal and bacteria-releasing properties against Escherichia coli and Listeria monocytogenes. Molecular dynamics simulations were performed to understand the mechanisms underlying these properties.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Polymer Science
Monojoy Goswami, Oluwagbenga Oare Iyiola, Wei Lu, Kunlun Hong, Piotr Zolnierczuk, Laura-Roxana Stingaciu, William T. Heller, Omar Taleb, Bobby G. Sumpter, Daniel T. Hallinan Jr
Summary: The structure and dynamics of a block copolymer were studied to understand the effect of an interfacial block on chain dynamics. It was found that the interfacial rubbery block exhibited slower dynamics and confined layered morphologies, while the chain-end rubbery block dispersed in the rubbery matrix showed faster dynamics. The dynamical slowing at the interface was observed only at length scales larger than the characteristic segmental length, and the disparity between interfacial and chain-end dynamics increased with increasing length.
Article
Chemistry, Multidisciplinary
Anthony Yoshimura, Michael Lamparski, Joel Giedt, David Lingerfelt, Jacek Jakowski, Panchapakesan Ganesh, Tao Yu, Bobby G. Sumpter, Vincent Meunier
Summary: This paper develops a first-principles method that calculates the probability of beam-induced electronic excitations by coupling quantum electrodynamics (QED) scattering amplitudes to density functional theory (DFT) single-particle orbitals. The method considers the effect of these electronic excitations on the sputtering cross section and significantly increases the calculated sputtering cross sections of 2D hexagonal BN and MoS2. The proposed QED-DFT approach can be extended to describe various beam-driven phenomena in any crystalline material.
Article
Chemistry, Multidisciplinary
Jan-Michael Y. Carrillo, Zhan Chen, Uvinduni I. Premadasa, Christian Steinmetz, E. Bryan Coughlin, Benjamin Doughty, Thomas P. Russell, Bobby G. Sumpter
Summary: By conducting experimental and simulation studies, this research addresses the issues of assembly, reconfiguration, and equilibrium conformation of charged star block copolymers at the oil-water interface, with implications for the development of novel surfactants or amphiphiles.
Article
Polymer Science
Zhixing Huang, Yashasvi Bajaj, Jan-Michael Y. Carrillo, Yohei Nakanishi, Kiminori Uchida, Kazuki Mita, Takeshi Yamada, Tsukasa Miyazaki, Bobby G. Sumpter, Maya Endoh, Tadanori Koga
Summary: The interface between the polymer matrix and carbon fiber (CF) in carbon fiber reinforced polymers (CFRPs) significantly affects the macroscopic properties of CFRPs. This study characterized the bound polymer layer (BPL) on the CF surface using experimental and simulation techniques, and found that the crystallinity of the BPL was lower than the bulk, and the bound chains exhibited faster dynamics and formed a high-density region near the CF surface.
Article
Chemistry, Physical
Jan-Michael Carrillo, Yangyang Wang, Rajeev Kumar, Bobby G. Sumpter
Summary: This study investigates the behavior of charged polyelectrolytes in semidilute solutions using explicit-solvent coarse-grained molecular dynamics simulations. The results highlight the importance of explicit-solvent effects in understanding polyelectrolyte solution behavior, particularly in semidilute solutions.
EUROPEAN PHYSICAL JOURNAL E
(2023)
Article
Polymer Science
Catalin Gainaru, Rajeev Kumar, Ivan Popov, Md Anisur Rahman, Michelle Lehmann, Eric Stacy, Vera Bocharova, Bobby G. Sumpter, Tomonori Saito, Kenneth S. Schweizer, Alexei P. Sokolov
Summary: This study investigates the mechanisms controlling the energy barrier for ion hopping in conducting polymers. It is found that the Arrhenius fit of the temperature dependence of conductivity relaxation time for polymer electrolytes leads to unphysical values, and the energy barrier for charge transport in these polymers has strong temperature dependence even below their glass transition temperature. Significant temperature variations of dielectric permittivity and instantaneous shear modulus in the glassy state of these polymers are also observed. The proposed approach reveals that the energy barrier for ion hopping in polymer electrolytes is significantly lower than previously estimated using traditional Arrhenius fit.
Article
Multidisciplinary Sciences
Zhen Xu, Nuwayo Eric Munyaneza, Qikun Zhang, Mengqi Sun, Carlos Posada, Paul Venturo, Nicholas A. Rorrer, Joel Miscall, Bobby G. Sumpter, Guoliang Liu
Summary: Conversion of plastic wastes to fatty acids is an attractive and economically viable method for supplementing the sourcing of high-value chemicals. Our method achieves a conversion rate of up to 80% and produces fatty acids with high molar masses. The process can be applied to municipal PE and PP wastes, and the resulting fatty acids can be further converted into high-value surfactants without the need for subsidies.
Article
Chemistry, Physical
Linke Yu, Fengyu Li, Jingsong Huang, Bobby G. Sumpter, William E. Mustain, Zhongfang Chen
Summary: In this work, a combination of first-principles density functional theory (DFT) and machine learning (ML) was used to explore the potential of double-atom catalysts (DACs) on defective graphene for CO2 reduction reactions. Stable DACs were identified based on their binding energy, formation energy, and dissolution potential, and machine learning models were employed to predict potential electrocatalysts.
Article
Chemistry, Multidisciplinary
Md Arifuzzaman, Bobby G. Sumpter, Zoriana Demchuk, Changwoo Do, Mark A. Arnould, Md Anisur Rahman, Peng-Fei Cao, Ilja Popovs, Robert J. Davis, Sheng Dai, Tomonori Saito
Summary: Plastic recycling is limited due to the difficulty of recycling mixed plastics. A versatile organocatalyst has been developed for selective glycolysis of diverse consumer plastics and their mixed waste streams, providing a chemical recycling path for many existing mixed plastics. The production of condensation polymers from the deconstructed monomers can significantly reduce greenhouse gas emissions and energy input, promoting plastic circularity towards a net-zero carbon society.
MATERIALS HORIZONS
(2023)
Article
Chemistry, Multidisciplinary
Dustin Eby, Mikolaj Jakowski, Valeria Lauter, Mathieu Doucet, Panchapakesan Ganesh, Miguel Fuentes-Cabrera, Rajeev Kumar
Summary: Diblock copolymers undergo microphase separation due to repulsive interactions between dissimilar monomers. In thin films, additional effects make microphase separation more complicated. Physics-based models have been used to extract interaction parameters, but they are time-intensive and prone to errors. This work develops an alternative method using neural networks to extract parameters from neutron scattering length density profiles, paving the way for automated analysis using machine learning tools.
Article
Physics, Multidisciplinary
N. Sivadas, Bobby G. Sumpter, P. Ganesh
Summary: In this study, the out-of-plane switching of local dipoles in CuInP2S6 (CIPS) induced by Cu off-centering was modeled using first-principles calculations. The results suggest that the individual dipoles in CIPS undergo incoherent disordered switching under an electric field, and the switching barrier is determined by the single Cu-ion switching barrier. The mechanism of polarization switching in CIPS is mediated by the switching of each weakly interacting dipole rather than the macroscopic polarization itself as previously hypothesized. These findings provide insights into the behavior of CIPS and its potential for neuromorphic applications.
PHYSICAL REVIEW RESEARCH
(2023)
Article
Chemistry, Physical
Jiawei Tang, Shaohan Li, Duo Wang, Qi Zheng, Jing Zhang, Tao Lu, Jin Yu, Litao Sun, Baisheng Sa, Bobby G. Sumpter, Jingsong Huang, Weiwei Sun
Summary: Recently, two-dimensional FeSe-like anti-MXenes composed of late d-block transition metals and p-block nonmetals have been investigated experimentally and theoretically. In this study, three 2D borides (FeB, CoB, and IrB) were examined to understand their properties and potential applications. The FeB XMene monolayer was found to exhibit robust ferromagnetism with a high Curie temperature and magnetic anisotropic energy. Additionally, it also showed thermal spin current and spin filtration, making it a promising material for information storage and emerging spintronic devices.
NANOSCALE HORIZONS
(2023)
Article
Multidisciplinary Sciences
Zening Liu, Jong K. Keum, Tianyu Li, Jihua Chen, Kunlun Hong, Yangyang Wang, Bobby G. Sumpter, Rigoberto Advincula, Rajeev Kumar
Summary: In this study, the conformational hypotheses of polyzwitterions (PZs) in dilute aqueous solutions are tested by investigating the effects of added salt on the gyration and hydrodynamic radii of poly(sulfobetaine methacrylate). The results reveal the importance of salt in affecting the net charge and conformations of PZs, with the observations of antipolyelectrolyte and polyelectrolyte effects.
Article
Chemistry, Physical
Yiping Yin, Zhe Wang, Hua Zou
Summary: This study presents a novel method for preparing dimpled polymer-silica nanocomposite particles using interfacial swelling-based seeded polymerization. The optimized conditions allow for a relatively high percentage of dimpled particles to be achieved.
Article
Chemistry, Physical
Brenden D. Hoehn, Elizabeth A. Kellstedt, Marc A. Hillmyer
Summary: Porous materials with nanometer-scale pores have important applications as nanoporous membranes. In this study, ABA triblock copolymers were used as precursors to produce nanoporous polymeric membranes (NPMs) in thin film form by degrading the end blocks. Polycyclooctene (PCOE) NPMs with tunable pore sizes were successfully prepared using solvent casting technique. Oxygen plasma etching was employed to improve the surface porosity and hydrophilicity of the membranes. This study provides a straightforward method to produce tough NPMs with high porosity and hydrophilic surface properties.
Article
Chemistry, Physical
Vladislav S. Petrovskii, Stepan I. Zholudev, Igor I. Potemkin
Summary: This article investigates the behavior of linear and ring polypeptide chains in aqueous solution and explores the properties of the complexes formed by these chains with oppositely charged surfactants. The results demonstrate that the complexes of linear supercharged unfolded polypeptides and the corresponding surfactants exhibit impressive adhesive properties.
Article
Chemistry, Physical
Merve Cevik, Serkan Dikici
Summary: Cardiovascular diseases are a leading cause of death globally, and vascular grafts are a promising treatment option. This study focuses on tissue-engineered vascular grafts (TEVGs) using decellularized parsley stems as a potential biomaterial. The decellularized parsley stems showed suitable properties for TEVGs, providing a suitable environment for human endothelial cells to form a pseudo endothelium. This study showcases the potential of using parsley stems for TEVGs.
Article
Chemistry, Physical
Gustavo A. Vasquez-Montoya, Tadej Emersic, Noe Atzin, Antonio Tavera-Vazquez, Ali Mozaffari, Rui Zhang, Orlando Guzman, Alexey Snezhko, Paul F. Nealey, Juan J. de Pablo
Summary: The optical properties of liquid crystals are typically controlled by electric fields. In this study, we investigate the effects of microfluidic flows and acoustic fields on the molecular orientation and optical response of nematic liquid crystals. We identify several previously unknown structures and explain them through calculations and simulations. These findings hold promise for the development of new systems combining sound, flow, and confinement.
Article
Chemistry, Physical
Xinjun Wu, Xin Guan, Shushu Chen, Jiangpeng Jia, Chongyi Chen, Jiawei Zhang, Chuanzhuang Zhao
Summary: This research presents a novel shape memory hydrogel with a remodelable permanent shape and programmable cold-induced shape recovery behavior. The hydrogel is prepared using specific treatment methods to achieve shape fixation by heating and shape recovery by cooling. Additionally, deformable devices can be obtained by assembling hydrogel blocks with different concentrations.
Article
Chemistry, Physical
Rebecca Hengsbach, Gerhard Fink, Ulrich Simon
Summary: This study examines the properties of DNA functionalized pNipmam microgels and pure pNipmam microgels at different concentrations of sodium chloride and in PBS solutions using temperature dependent H-1-NMR measurements. The results show that DNA modification affects the volume phase transition temperature and the addition of salt and PBS further enhances this effect.
Article
Chemistry, Physical
Ningyi Li, Junhong Li, Lijingting Qing, Shicheng Ma, Yao Li, Baohui Li
Summary: This paper investigates the self-assembly behavior of colloids with competing interactions under spherical confinement and finds that different ordered structures can be formed under different sized spherical confinements. Moreover, more perforated structures are formed in smaller spheres.
