MACROMOLECULES
·
2020
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IF 5.918
Xue-Wei Wei,Guoyong Huang,Jing Wang,Xiaoyu Meng,Qiong Zhou,Hai-Mu Ye
Isodimorphism and isomorphism are becoming mature approaches but separately used to regulate crystallization behavior of random copolymers and thus their performances. Most of the research work is focused on binary copolymers while leaves random copolymers containing more than two kinds of comonomeric units rarely studied in which both isodimorphism and isomorphism may occur together. This experiment is realized in the terpolymers of poly(butylene adipate-ran-butylene succinate-ran-butylene fumarate) (PBASF) wherein butylene adipate (BA) displays isodimorphic behavior with either butylene succinate (BS) or butylene fumarate (BF), and BF builds an isomorphic structure with BS. When the BA content is kept almost unchanged at ∼50 mol %, PBASF can be subtly tailored from a pseudoeutectic state to only isomorphic state by increasing the BF content that suppresses the crystallizability of the PBA-rich phase but hardly affects the PBSF-rich phase. Crystallization behaviors of PBASF from both melt and quenched samples are assayed in detail by using a differential scanning calorimeter, X-ray diffractometer/scatterometer, and Fourier transformation infrared spectrometer, and the mechanism of confined crystallization is clearly unraveled, which is relied on both intersegment hydrogen-bonding interaction and physical restriction. Furthermore, a crystal phase diagram for random terpolymer of PBASF is proposed, which provides an overall guide to tailor its crystallization. This example of the strategy combining isodimorphism and isomorphism raised here sheds light on precise regulation of properties and performances of terpolymer and copolymer with more complicated chain structures.
研究领域:
材料科学
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高分子化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR STRUCTURE
·
2025
·
IF 4.7
Gang Li,Wenxia Sun,Jingming Yang,Hanbin Shan,Hongjuan Pan,Fuli Zhang,Lingjing Zuo,Jialiang Zhong
This study reports the successful preparation and detailed characterization of the isostructural ethanol (N-EA) and isopropanol (N-IPA) solvates of nirmatrelvir. Single-crystal X-ray diffraction reveals that both crystallize in the monoclinic P 2₁ space group, exhibiting nearly identical molecular conformations, packing modes, and hydrogen-bond networks. PXRD, TGA/DSC, and hot-stage microscopy confirmed stepwise solvent release, while dynamic vapor sorption demonstrated that the desolvation–resolvation cycle is rapid and strongly affects crystallite integrity. Compared with the solvent-free form N-I, incorporation of ethanol or isopropanol reduces crystal stability, resulting in marked increases in equilibrium solubility (2.6 - 2.9 mg·mL⁻¹ at pH 1.2 and 6.8) and intrinsic dissolution rate (up to 33-fold). These findings demonstrate that isostructural ethanol and isopropanol solvates enable precise modulation of nirmatrelvir’s physicochemical properties and offer a practical strategy for crystal-form engineering.
研究领域:
药物晶体工程
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药剂学
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结构化学
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分子药理学
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固态化学
✓ 已验证
产品关联
DOI
高影响因子
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
·
2023
·Vol. 25
·期 29
·19606-19611
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IF 3.3
Xiaotong Zhang,Yang Gao,Zhenfang Xing,Di Peng,Yonghao Han
In this work, we prepared a BiOBr powder sample by the coprecipitation method for in situ high-pressure AC impedance spectroscopy tests, in situ high-pressure Raman measurements and in situ high-pressure X-ray diffraction experiments to explore its structural properties and electrical transport processes under compression. Two pressure-driven isostructural phase transitions, T–T′ and T′–T′′ (T – tetragonal, T′ – tetragonal 1 and T′′ – tetragonal 2), were discovered at around 10.0 and 15.0 GPa, respectively. The pressure-induced changes in the crystal structure and electrical transport of BiOBr can provide a reference for explaining the mechanism of the isostructural phase transition of other similar compounds after compression.
研究领域:
材料科学
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固体物理
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凝聚态物理
✓ 已验证
DOI
PubMed
高影响因子
CHEMICAL ENGINEERING JOURNAL
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2025
·
IF 13.2
Yuhan Cui,Jing Sun,Yining Wang,Lijie Zhao,Jiawei Wang,Yue Song,Ruixiang Xu,Zhongmin Su
Reasona ble structural frame modification and further optimization design of traditional substrates are favorable schemes to break through the current insufficient energy density of electrode materials for supercapacitors. Transition metal chalcogenides are being investigated as electrode materials for supercapacitors due to their exceptional energy storage capacity. However, single transition metal selenides, transition metal sulfides, or traditional transition metal selenides all have the problems of insufficient conductivity and structural collapse caused by charging and discharging, which limit their path to marketization. In this work, an isomorphic cobalt‑manganese‑selenium sulfide supported by MXene quantum dots (MQDs) based on ZIF was developed using a two-step hydrothermal method to address the energy storage disadvantages of chalcogenides. Thanks to the unique isomorphic skeleton design (enhancing the synergistic effect of selenium and sulfur) and the advantages of MQDs (short-range ion diffusion path) wrapped inside and outside selenium sulfide, MQDS@Mn 0.6 Co 0.4 Se/Mn 0.77 Co 0.23 S composite as supercapacitor electrode broke through the voltage window (0.5 V) of transition metals in alkaline environment, and its charge-discharge window was as high as 0.55 V when the specific capacitance was 1 A g −1 . The assembled asymmetric supercapacitor (ASC) can operate within a large voltage window of 1.6 V. When the power density reaches 817.52 W kg −1 , the energy density is as high as 83.91 Wh kg −1 . At 1.6 V (0.1 V above traditional), capacitance retention drops by only 13.09 % over 10,000 cycles. This study proposes a novel approach to the rational design of transition metal chalcogenides and the transformation of MXene substrates, resulting in electrode materials with prolonged charge-discharge times and a wide voltage window. This discovery provides a new avenue for developing advanced supercapacitor electrodes.
研究领域:
材料科学
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电化学
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纳米材料
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能源存储
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功能材料
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无机化学
✓ 已验证
产品关联
DOI
高影响因子
Journal of Energy Storage
·
2024
·
IF 8.9
Zhimin Li,Shuqi Gou,Ziyu Zhang,Yuying Yang,Shengwei Wang,Zhongai Hu,Xiaoquan Lu
An all-in-one flexible and all-solid-state matrix conductive hydrogel electrode with high capacitance has been effectively generated in this work. Using multi-dimensional materials collaborative construction, one-dimensional (1D) polypyrrole (PPy) nanofibers and two-dimensional (2D) reduced graphene oxide (RGO) nanolayers are incorporated into a three-dimensional (3D) polyvinyl alcohol (PVA) matrix. The cross network of PVA effectively prevents PPy aggregation and inhibits the collapse of the PPy skeleton, while is uniformly distributed and immobilized the RGO layer within the three-dimensional matrix of physically cross-linked PVA. This further enhances the overall material's mechanical properties and the conductivity. The confined growth PPy provides certain capacitive properties to the material. The hydrogen bonding and synergistic effect between each component make the PVA/RGO/PPy-0.5 hydrogel electrode to have an excellent area specific capacitance of 483.3 mF/cm 2 at 1 mA/cm 2 , along with outstanding flexibility and 91.2 % high cycle stability after 5000 charge-discharge cycles. By employing a layer-gelation strategy, an all-in-one flexible and all-solid-state supercapacitor set has a high energy density of 44.6 μWh/cm 2 and high cycling stability of 94.8 % after 10,000 charge-discharge cycles. Moreover, there is no significant capacitance loss when supercapacitor bent at various angles, demonstrating the great potential of the feasible flexible supercapacitors with high capacitance and deformability made possible through multi-dimensional materials collaborative construction.
研究领域:
材料科学
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能源存储技术
✓ 已验证
产品关联
DOI
高影响因子
MOLECULAR CRYSTALS AND LIQUID CRYSTALS
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2025
·
IF 0.7
Yang Yun-Xia,Fu Shi-Huia,Ma Xiao-Na,Guo Ying-Wa,Wu Xiang-Xiang
In this article, two novel complexes with 5-[[4-(2H-Tetrazol-5-yl)phenyl]methoxy]-1,3-benzenedicarboxylic (HL) as ligand were synthesized under solvothermal conditions: [Co2L(H2O)2]∙2H2O (1), [Zn2L(H2O)2]∙2H2O (2). However, these two complexes are very unstable because they tend to lose their water molecules under room temperature. Single crystal X-ray diffraction analysis under low temperature show that these two complexes are isomorphic and the Schleffli symbol of the topological structure is {322.416.57}{341.468.511}. Interestingly, two unique Co atoms link with one water molecules to form a binuclear cluster, then the cluster further coordinates with the organic ligand and water molecules to infinitely extend to be one-dimensional chain, and the chains are connected with four nitrogen atoms of the ligands to form a two-dimensional layer structure, which are further connected to generate the final three-dimensional framework.
研究领域:
无机化学
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配位化学
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晶体学
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材料科学
✓ 已验证
产品关联
DOI
高影响因子
MACROMOLECULES
·
2023
·
IF 5.5
Lu-Lu Yang,Xue-Wei Wei,Tianyu Wu,Xiaoyu Meng,Hai-Mu Ye
Isomorphism is a distinctive kind of co-crystallization behavior of random copolymers and provides opportunities to regulate the crystalline structure and performance without the loss of crystallinity. Though the intrinsic structural differentiation would induce variation of accommodation capacity in the co-crystal lattice for different co-monomeric units, subtle manipulation of isomorphism has not been realized yet. In this study, butylene adipate (BA) as the crystallizable unit is incorporated into an isomorphism system model of poly(butylene succinate-ran-butylene fumarate) (PBSF) to form the terpolymers of PBSFA, and the crystallization features are investigated. It is confirmed that part of BA (i.e., ≤20 mol %) does not hinder the isomorphism formation in the terpolymers of PBSFA but influences the accommodation capacities of the isomorphic counterparts of butylene succinate (BS) and butylene fumarate (BF). When BA with 10 mol % is copolymerized, the adoption of BS unit in isomorphism becomes less favorable in comparison to the biopolymers of PBSF, showing an increase of the defect Gibbs free energy for the co-crystal and a decrease of the accommodation ratio of BS. However, with a further lifting of the BA content to 20 mol %, the accommodation preference of BS and BF in the isomorphism lattice reverses, and BS turns into a favorable unit instead of BF. Such a transition of accommodation capacity might be due to the deterioration of intersegmental interaction caused by the third co-crystallizable unit of BA. This work directly reveals the differentiation of co-monomeric units in the isomorphic lattice and sheds light on the manipulation of isomorphism.
研究领域:
聚合物科学
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材料科学
·
化学工程
✓ 已验证
产品关联
DOI
高影响因子
EXPERT SYSTEMS WITH APPLICATIONS
·
2023
·
IF 8.5
Guanxing Chen,Haohuai He,Lu Zhao,Qiujie Lv,Calvin Yu-Chian Chen
The COVID-19 pandemic’s profound impact on global health and the economy underscores the need for new computational strategies to rapidly identify potential antiviral drugs against emerging and re-emerging infectious diseases. AI-based drug repurposing methods have the potential to significantly shorten the drug discovery process, rendering them a crucial and efficacious approach for screening anti-SARS-CoV-2 compounds. In this paper, we proposed GINCM-DTA, an AI-based graph isomorphism network with protein contact map representation for drug–target affinity (DTA) prediction, and presented the COVID-DTA dataset for SARS-CoV-2-specific drug repurposing. Pre-training GINCM-DTA on large-scale Davis and KIBA datasets achieved state-of-the-art performance, while fine-tuning on the COVID-DTA dataset using transfer learning resulted in a mean square error of 0.026 and concordance index of 0.967. Utilizing the fine-tuned GINCM-DTA model, we predicted DTAs for drugs against SARS-CoV-2 main targets, focusing on key conserved proteins and unmutated spike proteins for virtual screening. We integrated GINCM-DTA predictions with molecular docking simulations to identify five candidates. In vitro assays revealed Hydralazine (5.737 nM) as a potential inhibitor of ACE2 and TMPRSS2, effectively blocking SARS-CoV-2 infection. Moreover, the results highlight the potential of Hydralazine as a broad-spectrum drug candidate, demonstrating its efficacy in obstructing the binding between ACE2 and spike proteins of multiple Omicron variants, including the currently dominant strains BQ.1, BQ.1.1, XBB.1.5, and XBB.1.16. Our method offers a novel computational strategy for COVID-19 antiviral screening and prepares for potential future epidemics incited by emerging viruses.
研究领域:
人工智能
·
药物发现
·
计算生物学
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病毒学
·
药学
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）