Article
Chemistry, Medicinal
Evan R. Antoniuk, Peggy Li, Bhavya Kailkhura, Anna M. Hiszpanski
Summary: In this work, we propose a method that combines a periodic polymer graph representation and a message-passing neural network to tackle the challenges of capturing polymer periodicity and automatically learning polymer descriptors. The approach achieves state-of-the-art performance on multiple polymer property prediction tasks.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Chemistry, Multidisciplinary
Linh Duy Thai, Thiago R. Guimaraes, Lewis C. Chambers, Jochen A. Kammerer, Dmitri Golberg, Hatice Mutlu, Christopher Barner-Kowollik
Summary: This study investigates the impact of macromolecular architecture on the isomerization efficiency of main-chain-incorporated chromophores in both solution and solid state. It is found that branched architectures deliver the highest isomerization efficiency in the solid state, reaching up to 70% compared to solution. The macromolecular design principles established in this study can serve as a blueprint for enhancing the solid-state isomerization efficiency in other polymer systems.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Crystallography
Kelly L. Rue, Susana Herrera, Indranil Chakraborty, Alexander M. Mebel, Raphael G. Raptis
Summary: Prior to 2021, only 4-bromo-1H-pyrazole was structurally characterized among the 4-halogenated-1H-pyrazoles in the CCDC. The crystal structures of 4-chloro-1H-pyrazole and 4-fluoro-1H-pyrazole were published in 2021 and 2023, respectively. This study reports the crystal structure of 4-iodo-1H-pyrazole, completing the crystallographic data for the series of 4-halogenated-1H-pyrazoles. Comparisons of experimental and theoretical spectroscopic data are made to explain some counterintuitive observations.
Article
Polymer Science
Therese Eriksson, Harish Gudla, Yumehiro Manabe, Tomoki Yoneda, Daniel Friesen, Chao Zhang, Yasuhide Inokuma, Daniel Brandell, Jonas Mindemark
Summary: This study compares the properties of solid polymer electrolytes (SPEs) of three different carbonyl-containing polymers. Experimental measurements and molecular dynamics simulations reveal the influence of the polymer structure on ion transport and the possibility of achieving desired transport properties by fine-tuning the polymer chemistry.
Article
Chemistry, Multidisciplinary
Binqing Zhao, Chenxi Lou, Qi Zhou, Yating Zhu, Wei Li, Mu Jingshan
Summary: The chitosan/bis(2-hydroxyethyl)methyl tallow ammonium modified montmorillonite nanocomposites were synthesized via the phase inversion procedure with the assistance of carbon dioxide. The results showed that the incorporation of CO2 reduced the viscosity of the CS/formic acid solution, while the addition of TCN increased the viscosity. The presence of CO2 enhanced the interaction between TCN and carbamic acid, leading to improved mechanical properties of the nanocomposites.
Article
Polymer Science
Peiru Liu, Yongfeng Men
Summary: Temperature-dependent form II to I transition was investigated in low-molar-mass polybutene-1 using fast scanning calorimetry. The crystals formed in the as-crystallized sample had wide distributions of lamellar thickness and intercrystalline link densities, with the well-crystallized form II crystals showing mobility of chain segments even below the glass transition temperature. The transition from form II to form I occurred over a wide temperature range, with form I crystals transformed below the glass transition temperature having higher melting points.
Article
Energy & Fuels
Kunli Song, Chen Gao, Peng Lu, Dandan Ma, Yonghong Cheng, Jian-Wen Shi
Summary: This study successfully developed a bimetallic-modified ferromanganese oxide nanobelt catalyst with improved low-temperature de-NOx performance and SO2 tolerance. Experimental and theoretical calculations demonstrated that the synergy of neodymium, niobium, and manganese enabled the catalyst to exhibit excellent de-NOx activity and good SO2 tolerance.
Article
Polymer Science
Daniel S. Honeycutt, William F. Charbonneau, Alexander J. North, Sara L. Cobb, Derek Lohmann, Massoud J. Miri
Summary: Polyesters with furan groups have attracted attention due to the renewability of furan containing monomers. In this study, 11 diols were evaluated in polymerizations with the dimethyl ester of 2,5-furandicarboxylic acid, and 8 of them were found to be novel. The results showed that the glass transition temperatures of these polyesters could be controlled over a wide range by selecting specifically substituted diols.
Article
Engineering, Environmental
Yisheng Zhang, Hongbo Zhao, Xiaoyu Meng, Pengfei Ou, Xin Lv, Luyuan Zhang, Lixin Liu, Fashang Chen, Guanzhou Qiu
Summary: The study found a possible phase transition from sphalerite to chalcopyrite in acidic cupric ions solution, where the cupric ions can selectively replace zinc in marmatite lattices and diffuse into the matrix, forming a strong correlation with pH value variations. This clarifies the action mechanism of cupric ions on sphalerite dissolution in acidic environments.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Shanlin Li, Zichuang Li, Ruguang Ma, Chunlang Gao, Linlin Liu, Lanping Hu, Jinlin Zhu, Tongming Sun, Yanfeng Tang, Danmin Liu, Jiacheng Wang
Summary: The novel glass-ceramic material with a unique crystalline-amorphous nanostructure synergistically accelerates surface reconstruction, showcasing excellent oxygen evolution reaction activity and potential as an efficient non-precious metal catalyst.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Multidisciplinary Sciences
J. Lim, A. C. Hire, Y. Quan, J. S. Kim, S. R. Xie, S. Sinha, R. S. Kumar, D. Popov, C. Park, R. J. Hemley, Y. K. Vohra, J. J. Hamlin, R. G. Hennig, P. J. Hirschfeld, G. R. Stewart
Summary: High-pressure electrical resistivity measurements and theoretical calculations reveal that superconductivity can be induced in ultra-hard WB2 during compression, originating from the formation of metastable stacking faults and twin boundaries. The appearance of superconductivity is not accompanied by a structural transition, but instead correlated with the formation and percolation of mechanically-induced stacking faults and twin boundaries, as confirmed by synchrotron x-ray diffraction measurements.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Sergey S. Kharintsev, Sergei G. Kazarian
Summary: Thermally induced phase transitions using light at the nanoscale have significant applications in material science. Enhanced optical heating can be achieved with resonant nanostructures. The operating temperature range of a structured heatsink can be controlled to prevent excess heating.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Polymer Science
Xueyan Lin, Weike Zou, Eugene M. Terentjev
Summary: Liquid-crystalline elastomers (LCEs) are commonly used in soft actuator development, but their practical applications are limited due to mechanical failures under heavy loads and high temperatures. This study employs a double-network strategy and successfully develops mechanically tougher LCEs by incorporating diacrylate reacting monomers and thermoplastic polyurethane.
Article
Polymer Science
Teng Chi, Siddhartha Akkiraju, Zihao Liang, Ying Tan, Ho Joong Kim, Xikang Zhao, Brett M. Savoie, Bryan W. Boudouris
Summary: The study introduces the design, synthesis, and characterization of the first low glass transition temperature, n-type radical polymer, PGMS, with galvinoxyl radical pendant groups. PGMS shows robust electrochemical behavior and achieves high solid-state conductivity, attributed to radical-radical aggregation. These findings highlight the importance of developing next-generation open-shell entities for solid-state radical polymer conductors.
Article
Multidisciplinary Sciences
Zahid Hasan, M. Atikur Rahman, Dipta Kumar Das, Hasan Khaled Rouf
Summary: In this study, the structural, electronic, optical, mechanical, and thermodynamic properties of pure BaTiO3 and Ca doped BaTiO3 were compared using first-principles and density-functional-theory calculations. It was found that Ca doping changed the bandgap properties and improved the absorption ability of BaTiO3, making it a suitable candidate for photorefractive and optoelectronic devices.
SCIENTIFIC REPORTS
(2023)
Review
Polymer Science
Antonio Sanchez-Ruiz, Ana Sousa-Herves, Juan Tolosa, Amparo Navarro, Joaquin C. Garcia-Martinez
Summary: Aggregation-Induced Emission (AIE) in organic molecules has recently gained attention for its potential applications. While polymers and oligomers with AIE properties have excellent features, research on them is relatively limited. Fully conjugated molecular structures can lead to the emergence of new photophysical properties.
Article
Chemistry, Applied
Rocio Dominguez, Amparo Navarro, Joaquin C. Garcia-Martinez
Summary: Fluorescence switching of pi-gelators has attracted significant interest due to their potential applications. Two families of luminogens based on bis(styrylbenzene) and bis(alpha-cyanostyryl) benzene were introduced in this study to investigate the gelation induced by acetamido groups and hydrocarbon chains. Density Functional Theory calculations revealed the origin of Aggregation Induced Emission (AIE) and Aggregation Caused Quenching (ACQ) effects, shedding light on the fluorescence behaviors in solution and gel states.
Article
Chemistry, Multidisciplinary
Inmaculada Ortiz-Gomez, Sergio Gonzalez-Alfaro, Antonio Sanchez-Ruiz, Ignacio De Orbe-Paya, Luis Fermin Capitan-Vallvey, Amparo Navarro, Alfonso Salinas-Castillo, Joaquin C. Garcia-Martinez
Summary: A new approach utilizing aggregation induced emission (AIE) properties for the development of fluoride chemosensors was proposed in this study. By combining ACQ and AIE properties between fluorescent molecules, a turn-off chemosensor in solution can be transformed into turn-on in the solid state. The developed device showed high sensitivity and reliable detection capabilities using a microfluidic paper-based analytical system.
Article
Nanoscience & Nanotechnology
Rodrigo Plaza-Pedroche, M. Paz Fernandez-Liencres, Sonia B. Jimenez-Pulido, Nuria A. Illan-Cabeza, Sylvain Achelle, Amparo Navarro, Julian Rodriguez-Lopez
Summary: The photophysical properties of a series of original compounds were investigated, and the emission control through proton transfer and protonation was demonstrated, showing potential applications in chemical sensing and anti-counterfeiting.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Applied
Pedro J. Pacheco-Linan, Amparo Navarro, Juan Tolosa, Monica Moral, Cristina Martin, Ivan Bravo, Johan Hofkens, Joaquin C. C. Garcia-Martinez, Andres Garzon-Ruiz
Summary: This study investigates the optoelectronic properties of p-phenylene vinylene derivatives and their relationship with the flexibility of peripheral groups induced by nitrogen atom hybridization. The studied compounds exhibit high luminescence and solvent dependence, and the position and type of peripheral groups have a significant impact on their photophysical properties. These compounds also show potential for applications in non-doped OLED devices, and the molecular packing has a crucial role in device performance.
Article
Chemistry, Multidisciplinary
Z. Chen, R. Khoo, A. Garzon-Ruiz, C. Yang, C. L. Anderson, A. Navarro, X. Zhang, J. Zhang, Y. Lv, Y. Liu
Summary: This study presents a class of unprecedented quinoid-viologen conjugates with an extended pi-system of the viologen units through N-substitution. These molecules exhibit intriguing optical and electronic properties that combine the characteristics of both viologen and quinoid constituents.
MATERIALS TODAY CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Jesus Fernandez-Sainz, Pedro J. Pacheco-Linan, Jose M. Granadino-Roldan, Ivan Bravo, Jaime Rubio-Martinez, Jose Albaladejo, Andres Garzon-Ruiz
Summary: This study investigated the interactions between novel kinase inhibitors and PLK1 through fluorescence spectroscopy and molecular dynamics calculations. The findings showed stable protein-ligand complexes and higher affinity of the inhibitors for PLK1 compared to the competitive compound ATP.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY
(2022)
Article
Chemistry, Physical
Javier Alvarez-Conde, Andres Garzon-Ruiz, Amparo Navarro, Sonia B. Jimenez-Pulido, Pablo Gonzalez-Rodriguez, Juan Cabanillas-Gonzalez, Eva M. Garcia-Frutos
Summary: This work presents the synthesis, characterization, and theoretical calculations of two new diyne bridged azaindole derivatives. The study reveals that the presence of a diyne group leads to low rotational barrier and large conformational variability. The vibrational stretching mode of the diyne bridge has a significant contribution to non-radiative relaxation and weak fluorescence observed from the compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Applied
Fernando de Lera-Garrido, Rocio Dominguez, M. Paz Fernandez-Liencres, Cristina Martin, Juan Tolosa, Eva M. Garcia-Frutos, Josefina Perles, Johan Hofkens, Joaquin C. Garcia-Martinez, Andres Garzon-Ruiz, Amparo Navarro
Summary: The impact of substituting n-alkyl and n-alkoxy side chains with bulkier side groups on the photophysics of model fluorophores was analyzed. The bulky side groups were found to significantly influence the non-radiative deactivation. Aggregation-induced enhanced emission was attributed to the blocking of photoisomerization and restriction of intramolecular vibrations. In solid state, the bulky side groups played a determining role in the supramolecular structure and photophysical properties, particularly in tetra(styryl)benzene derivatives. Incorporating bulky side groups in oligo(styryl)benzenes improved device performance by reducing electromer formation. Tetra(styryl)benzenes, especially the tert-butyl derivative, exhibited better device performance with lower turn-on voltage, higher current density, and electroluminescent intensity.
Article
Chemistry, Physical
Teresa Anton-Canovas, Sylvain Achelle, M. Paz Fernandez-Liencres, Amparo Navarro, Francisco Alonso, Julian Rodriguez-Lopez
Summary: In this study, new push-pull indolizines with amino and electron-withdrawing groups were synthesized, and their optical response in acidic medium was investigated. Protonation on the amino group led to a hypsochromic shift in the emission spectra. Adjusting the amount of acid allowed for white photoluminescence due to color complementarity between neutral and charged species. Density Functional Theory (DFT) calculations supported the experimental results and provided insights into the electronic and optical properties of these compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Christopher L. Anderson, Tong Zhang, Miao Qi, Ziman Chen, Chongqing Yang, Simon J. Teat, Nicholas S. Settineri, Eric A. Dailing, Andres Garzon-Ruiz, Amparo Navarro, Yongqin Lv, Yi Liu
Summary: In this study, the synthesis of electron-rich fused pentacyclic pyrazino[2,3-b:5,6-b']diindolizine (PDIz) motif is described, and its optical and redox properties are detailed. PDIz exhibits a lower oxidation potential and a reduced optical band gap compared to the isoelectronic pentacene, while maintaining better air stability in both solution and the solid state. A series of conjugated polymers with band gaps as small as 0.71 eV are synthesized using the PDIz motif, and their tunable absorbance throughout the biologically relevant near-infrared I and II regions enables efficient photothermal therapy for cancer cell laser ablation.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Alvaro Ruiz-Arias, Francisco Fueyo-Gonzalez, Carolina Izquierdo-Garcia, Amparo Navarro, Marta Gutierrez-Rodriguez, Rosario Herranz, Chiara Burgio, Antonio Reinoso, Juan M. Cuerva, Angel Orte, Juan A. Gonzalez-Vera
Summary: Lanthanides have unique photoluminescence properties and are ideal for biological imaging applications. However, photobleaching is a major drawback of photoluminescence imaging microscopy. In this study, a small aqueous-soluble lanthanide antenna was developed to mitigate photobleaching in PLIM microscopy, allowing for more stable imaging.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Polymer Science
Yuanzhang Jiang, Xuyi Wang, Yanting Han, Dakai Gong, Yingchun Gu, Lin Tan
Summary: In this study, FeCl3 and poly(acrylic acid) (PAA) were doped into waterborne polyurethanes (WPUs) to create multifunctional materials with self-healing and antimicrobial properties. WPU/Fe/PAA-5.5, containing 5.5 wt % PAA, exhibited excellent mechanical properties, strong self-healing capabilities, and an impressive antimicrobial rate of over 90%. These supramolecular films were also highly recyclable through hot-pressing.
Article
Polymer Science
Longyu Tian, Min Wang, Guangming Liao, Baoliang Liu, Sujuan Zhang, Yucheng Sun, Zhen Meng, Jintao Zhang, Zaijun Lu
Summary: Two kinds of benzoxazine monomers were synthesized and used to prepare polybenzoxazine anion exchange membranes (AEMs) with quaternary ammonium functionalization. The LQPBZ AEM exhibited better ion conductivity and alkaline stability.
Article
Polymer Science
Claire A. Lemarchand
Summary: This study investigates the shock behavior of three different polymers through molecular dynamics simulations. The results reveal specificities in the shock behavior of polymers, including deviations from the linear relation between shock velocity and particle velocity, as well as differences in shear stress relaxation behind the shock front. It is found that the deviation of the Hugoniot locus is related to the change in the relative contribution of bonding and non-bonding potential energies, while polymers with higher glass transition temperatures exhibit slower shear stress relaxation.
Article
Polymer Science
Zengquan Liu, Xiaochun Yin, He Zhang, Shuo Gao, Qinglin Kuang, Yanhong Feng
Summary: A powder solid-state extension (PSSE) technology was proposed to address the high melt viscosity issue of UHMWPE. By uniaxial extension and sintering in the solid state, a highly self-reinforced material was prepared. X-ray diffraction and scattering techniques were used to study the structural evolution during the PSSE process, and a solid-phase induced transformation model was established.
Article
Polymer Science
Zhike Li, Anyu Luo, Rui Zhou, Xin Li, Haiyan Li
Summary: A novel high temperature resistance IL@SiO2 nanocapsules were successfully prepared and their friction and wear properties in PA6 composites were studied. The addition of IL@SiO2 nanocapsules reduced the friction coefficient and wear rate without affecting the mechanical properties of PA6. The synergy between the IL core and SiO2 wall in the nanocapsules improved the self-lubricating performance of the PA6 composites.
Article
Polymer Science
Xin Liu, Xuhong Guo, Qi Liao
Summary: In this study, an algorithm for accurately estimating viscosity is developed using molecular dynamics simulations and the Green-Kubo formula. This algorithm can be applied to complex systems with long correlations, such as macromolecular and biological simulation systems.
Article
Polymer Science
Hao Pu, Yun-Lei Hou, Jing -Zhou Chen, Dong -Lin Zhao
Summary: The use of modified graphene improves the interfacial adherence of carbon fibers to epoxy resin, resulting in enhanced interfacial and bending properties of CF and matrix in CF/EP composites, as well as increased interlaminar shear strength and flexural strength.
Article
Polymer Science
Wei-Chung Ke, Jin-Wei Lin, Manohar Reddy Busireddy, Yueh-Hsing Lee, Jiun-Tai Chen, Chain-Shu Hsu
Summary: This study introduces a crosslinkable monomer, TAIC, to synthesize three crosslinked polyimide films, which exhibit improved thermal, mechanical, and dielectric properties. The introduction of TAIC enhances the tensile strength, reduces the dielectric constant and dielectric loss, and decreases the coefficient of thermal expansion of the polyimide films.
Article
Polymer Science
Alex Kwasi Kumi, Ruiling Fan, Ye Chen, Yumei Zhang
Summary: The difference in leaching of amylopectin from cellulose/amylopectin/1-butyl-3-methylimidazolium chloride ([Bmim][Cl]) blends during regeneration in water and aqueous ethanol has been studied. Molecular dynamics simulations showed that the dissolution and regeneration mechanisms of amylopectin in [Bmim][Cl] are similar to cellulose in ionic liquids. Water regeneration leads to weak electrostatic interactions, resulting in high leaching of amylopectin. In contrast, ethanol-water interactions enhance electrostatic interactions among amylopectin chains, limiting amylopectin leaching in aqueous ethanol.
Article
Polymer Science
Xi Zeng, Junwei Zhou, Junbiao Peng, Chunsheng Zhang, Danling Wang, Yihu Song, Qiang Zheng
Summary: This study utilizes an oligomer deep eutectic solvent (DES) based on polyethylene glycol to regulate the vulcanization kinetics of rubber. The results show that the DES can accelerate vulcanization at low temperatures without affecting the crosslinking density and Mullins effect.
Article
Polymer Science
Qianqian Yue, Yongfei Peng, Xingjian Liu, Aihua He, Huarong Nie
Summary: The addition of metal deactivators can effectively suppress the aging of TBIR, prolong its lifespan, and have no negative effects on its physical and processing properties. These research findings are of great importance for improving the stability and aging resistance of polymers.
Article
Polymer Science
J. Gomez-Caturla, J. Ivorra-Martinez, R. Tejada-Oliveros, V Moreno, D. Garcia-Garcia, R. Balart
Summary: This work focuses on the development of environmentally friendly PLA formulations by using different esters derived from geraniol as plasticizers. The results show that these esters have good compatibility with PLA, and they can effectively enhance the elongation and plasticity of PLA, reduce its glass transition temperature, and slightly improve its water absorption capabilities.
Article
Polymer Science
Dandan Li, Zhaohui Lu, Zhao Ke, Ke Xu, Fengna Dai, Youhai Yu, Guangtao Qian, Chunhai Chen
Summary: In this study, cross-linked PI aerogel membranes with low dielectric constant and high moisture resistance were prepared by co-polymerization and scraping coating technology. The incorporation of fluorinated blocks and benzimidazole ring structures resulted in novel PI aerogel membranes with fascinating dielectric properties and outstanding moisture resistance.
Article
Polymer Science
Zhaoyang Chu, Qing Zhang, Haihua Luo, Han Zhou, Fapei Zhang, Wei Chen, Wenhua Zhang
Summary: Multi-physical fields solution processing strategy is a universal and facile method for preparing various conjugated polymer films and high-performance devices. In this study, we employed a combined microfluidic flow and ultrasonication strategy (FU) for processing CP solutions, and found a pronounced synergetic effect in promoting the pre-ordering of chains in solution. The conformation order and anisotropy of the solution were revealed through various characterizations. A non-classical nucleation model for polymer crystallization in non-equilibrium solution processing was confirmed. The roles of microfluidic flow and ultrasonication in chain aggregation and crystallization were addressed through multi-physical simulations. Compared to pristine solutions, the FU strategy showed improved solution anisotropy and crystallization kinetics, resulting in higher crystallinity in films and increased mobilities in OFET devices. The FU processing strategy provides a universal approach for regulating chain conformation and aggregation in conjugated polymer solutions.