Article
Materials Science, Multidisciplinary
Qi Zheng, Xinle Li, Qiubo Zhang, Daewon Lee, Haiyan Mao, Chongqing Yang, Karen C. Bustillo, Jeffrey A. Reimer, Yi Liu, Jinyang Jiang, Haimei Zheng
Summary: In this study, a closed-cage, onion nanostructure of covalent organic framework (COF) was successfully synthesized through low-temperature solvothermal method. The atomic arrangement, layer stacking modes, and geometrical defects in the COF onion were characterized using transmission electron microscopy. A corresponding model was constructed to predict the properties of the COF onion. The results showed that the COF onion has a potential application in sensors, photocatalysts, and nanoelectronics.
Article
Chemistry, Multidisciplinary
Enquan Jin, Shuai Fu, Hiroki Hanayama, Matthew A. Addicoat, Wenxin Wei, Qiang Chen, Robert Graf, Katharina Landfester, Mischa Bonn, Kai A. Zhang, Hai Wang, Klaus Mullen, Akimitsu Narita
Summary: Synthesis of covalent organic frameworks with desirable organic units leads to advanced materials with unique functionalities, with sp(2)-carbon-conjugated COFs providing a platform to build highly stable and crystalline porous polymers. A 2D olefin-linked COF using nanographene, dibenzo[hi,st]ovalene (DBOV), as a building block was prepared, showing ABC-stacked lattices, enhanced stability, and high charge-carrier mobility.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Jing Tan, Weijun Weng, Jinyao Zhu, Shujing Liu, Jie Xu, Shuhao An, Changchun Wang, Jia Guo
Summary: In this study, we synthesized a phosphine-amine-linked two-dimensional covalent organic framework (COF) through a phosphine-amine substitution reaction. The COF exhibited a staggered stacking structure and could be easily delaminated into few-layer ionized nanosheets for solid electrolyte design.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Pengyuan Wang, Yuan Peng, Chenyu Zhu, Rui Yao, Hongling Song, Lun Kun, Weishen Yang
Summary: Three types of high-quality beta-ketoenamine-type COF nanosheets with different pore sizes were developed and aggregated into ultrathin nanosheet membranes with distinctive staggered stacking patterns. The narrowed pore sizes derived from the micro-structures and selective adsorption capacities synergistically endowed the COF membranes with intriguing CO2-philic separation performances, among which TpPa-2 with medium pore size exhibited an optimal CO2/H-2 separation factor of 22 and a CO2 permeance of 328 gas permeation units at 298 K. This membrane performance reached the target of commercial feasibility for syngas separations.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Lihong Zhou, Xiaofeng Li, Kecheng Cao, Zhimin Jia, Honghan Long, Yang Li, Guohong Tao, Ning Liu, Jie Zhang, Lijian Ma
Summary: A novel COF membrane with bidirectional anisotropic Turing structures was synthesized for deacidification of highly acidic industrial wastewater, demonstrating excellent water permeability and metal ion interception capabilities. The membrane allows for efficient deacidification of high acidic solutions, providing a new solution for the treatment of industrial wastewater.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Xue Liu, Cheng Yang, Hai-Long Qian, Xiu-Ping Yan
Summary: The research demonstrates the fabrication of the first 3D COF-based monolithic column by incorporating nanoporous 3D-IL-COF-1 into a porous organic monolith, showing uniform structure, good permeability, and high mechanical stability, making it suitable for broad-spectrum chromatographic separation.
ACS APPLIED NANO MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Chao Sun, Yuhao Zhu, Pengpeng Shao, Liwei Chen, Xin Huang, Shuang Zhao, Dou Ma, Xuechun Jing, Bo Wang, Xiao Feng
Summary: This study demonstrates that 2D covalent organic frameworks (COFs) with hydrophobic skeletons, proper hydrophilic site density, and 1D open channels can significantly lower the water diffusion and desorption energy barrier, thereby improving the efficiency of atmospheric water harvesting.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Shumin Lin, Zhe Zhao, Jiapei Lv, Li Guan, Hui Du, Shu-xuan Liang
Summary: This study synthesized a binary metal-organic framework and covalent organic framework composite for the efficient removal of fluoroquinolone pollutants in water environments. The composite adsorbent showed improved adsorption performance and stability compared to independent materials, and demonstrated selective adsorption through multiple interaction mechanisms.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Dongyang Zhu, Yifan Zhu, Qianqian Yan, Morgan Barnes, Fangxin Liu, Pingfeng Yu, Chia-Ping Tseng, Nicholas Tjahjono, Po-Chun Huang, Muhammad M. Rahman, Eilaf Egap, Pulickel M. Ajayan, Rafael Verduzco
Summary: The study presents a simple and versatile approach for the fabrication of pure macroscopic, crystalline, and porous COF aerogels without any binders or additives. Testing six different COFs revealed that the crystallinities and porosities of the COF aerogels matched those of COF powders, suggesting potential adsorption and capture properties.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Physical
Yingying Zhang, Miroslav Polozij, Thomas Heine
Summary: Research on the inherent disorder in the structure of layered COFs has led to discrepancies between experimental and predicted results, utilizing statistical models to better simulate experimental data, demonstrating the importance of the ABC stacking mode and solvent molecules in layered COFs.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Physical
Meng Xia, Ying Liang, Wenqi Luo, Dong Cai, Peng Zhao, Fanfan Chen, Yongpeng Li, Zhuyin Sui, Linlin Shan, Ruimei Fan, Fusheng Pan, Dong Wang, Meng Li, Yijun Shen, Juanxiu Xiao, Xilong Wu, Qi Chen
Summary: In this study, a composite photothermal material MoCOF with a core-shell structure was prepared by encapsulation of MoS2 micron-flowers with TpPa-COF. The MoCOF exhibited enhanced photothermal performance and lower cost. A MoCOF@Gel SSG evaporator was fabricated by introducing MoCOF composites into the PVA polymer network, showing high evaporation rate and energy efficiency, as well as robust mechanical property and antibacterial activity.
MATERIALS TODAY ENERGY
(2022)
Article
Chemistry, Applied
Yanyang Wu, Jiabo Rao, Qing Yi, Zhihui Ma, Bin Wu, Kui Chen, Lijun Ji
Summary: This study investigated the adsorption performance of metal-organic frameworks (MOFs) for separating 2-Phenylethanol from 1-Phenyl-2-propanol and 2-Ethylphenol. NH2-UiO-66(1) was found to be a feasible adsorbent for this separation process.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
Article
Energy & Fuels
Ji-Long Shi, Keyu Feng, Huimin Hao, Calvin Ku, Patrick H-L Sit, Wey Yang Teoh, Xianjun Lang
Summary: This study presents a method to enhance the photocatalytic performance of COFs using π-π stacking interactions, synthesizing a pyrene-tethered TEMPO derivative cocatalyst and immobilizing it in Por-sp(2)c-COF, which significantly improves the efficiency of photoinduced hole transfer and stability for selective oxidation reactions. The research highlights the merit of π-π stacking as a facile and efficient approach for immobilizing hole transfer cocatalysts in 2D COF photocatalysts without disrupting their physiochemical properties.
Article
Chemistry, Multidisciplinary
Rui Wang, Hang Lyu, Gerald Siu Hang Poon Ho, Huanhuan Chen, Yufei Yuan, Ki-Taek Bang, Yoonseob Kim
Summary: This study reports the development of covalent-organic framework films (CuPc-AQ-COF) with ultrahigh conductivity, comparable to metals, through the vapor-assisted synthesis method. The high conductivity is attributed to the molecular design of CuPc-AQ-COFs and the generation of high-quality crystals. These films set new records of conductivity and mobility for COFs, representing a significant advancement in the field of electronic, catalytic, and electrochemical applications of COFs.
Review
Chemistry, Physical
You Tao, Wenyan Ji, Xuesong Ding, Bao-Hang Han
Summary: Covalent organic frameworks (COFs) are crystalline porous organic polymers with designable pore sizes, widely used in fields such as gas storage, catalysis, and sensing. Exfoliating COFs into single/few-layered nanosheets is a simple and effective method to prepare exfoliated nanosheets (eNSs), which has greatly advanced the development of COFs.
JOURNAL OF MATERIALS CHEMISTRY A
(2021)
Article
Materials Science, Multidisciplinary
Massimiliano Lupo Pasini, Gang Seob Jung, Stephan Irle
Summary: We developed HydraGNN, a PyTorch-based architecture, which utilizes graph convolutional neural networks (GCNNs) to predict the formation energy and bulk modulus of solid solution alloy models with different atomic crystal structures and relaxed volumes. The GCNN surrogate model was trained using a dataset for nickel-niobium (NiNb) generated by the embedded atom model (EAM) empirical interatomic potential for demonstration purposes. The dataset was generated by calculating the formation energy and bulk modulus for optimized geometries starting from initial body-centered cubic (BCC), face-centered cubic (FCC), and hexagonal compact packed (HCP) crystal structures, covering the possible compositional range for each structure type. Numerical results demonstrate that the GCNN model effectively predicts the formation energy and bulk modulus based on the optimized crystal structure, relaxed volume, and configurational entropy of the solid solution alloy models.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Chemistry, Physical
Van-Quan Vuong, Caterina Cevallos, Ben Hourahine, Balint Aradi, Jacek Jakowski, Stephan Irle, Cristopher Camacho
Summary: We accelerated the density-functional tight-binding (DFTB) method on single and multiple graphical processing units (GPUs) using the MAGMA linear algebra library. Our implementation addressed two major computational bottlenecks of DFTB ground-state calculations: the Hamiltonian matrix diagonalization and the density matrix construction. The code was tested on the SUMMIT IBM Power9 supercomputer and an in-house Intel Xeon computer, showing good performance and parallel scalability for carbon nanotubes, covalent organic frameworks, and water clusters.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Rabi Khanal, Stephan Irle
Summary: We studied the electron transport within the MXene layers as a function of composition and found a linear relationship between current and voltage at lower potentials in all MXene compositions, indicating their metallic character. However, the conductivity varies among different compositions, with MXenes without surface terminations exhibiting higher conductivity compared to MXenes with surface functionalization. The conductivity also changes with the ratio of -O and -OH on the MXene surface. The surface composition-dependent conductivity of MXenes provides a way to enhance the pseudocapacitive performance.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Review
Energy & Fuels
Krishna K. Ghose, Joshua J. Brown, Terry J. Frankcombe, Alister Page, Alicia Bayon
Summary: Water splitting driven by solar energy is a promising strategy for producing renewable hydrogen with minimal environmental impact. Perovskite oxides have unique structural features that make them suitable for water splitting applications. Density functional theory (DFT) calculations are used to accurately predict the critical properties of perovskite oxides relevant to water splitting processes. The challenges associated with the choice of exchange-correlation functional in DFT methods are discussed in this review.
WILEY INTERDISCIPLINARY REVIEWS-ENERGY AND ENVIRONMENT
(2023)
Article
Chemistry, Physical
Kasimir P. Gregory, Grant B. Webber, Erica J. Wanless, Alister J. Page
Summary: Hofmeister effects and specific ion effects are common in biological systems, but they may not always follow the Hofmeister series in complex biological systems like ion channels. Studying the interaction energies between anions and amino acids can help explain why certain binding interactions are favored. The strength of interactions follows the Hofmeister series and increases with the polarity of amino acids, except for negatively charged amino acid side chains. Interactions involving both the side chain and protic moieties of the backbone are generally most favorable, and the total interaction energy is primarily determined by the electrostatic component and the thorn ('sho') value of the anion.
ELECTRONIC STRUCTURE
(2023)
Article
Computer Science, Artificial Intelligence
Gang Seob Jung, Hunjoo Myung, Stephan Irle
Summary: Understanding the mechanics and failure of materials at the nanoscale is crucial. Neural network potentials (NNPs) have emerged as a promising tool for accurate and efficient modeling. However, their application to deformation and failure processes in materials is still limited.
MACHINE LEARNING-SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Akito Fukui, Keigo Matsuyama, Hiroaki Onoe, Shun Itai, Hidekazu Ikeno, Shunsuke Hiraoka, Kousei Hiura, Yuh Hijikata, Jenny Pirillo, Takahiro Nagata, Kuniharu Takei, Takeshi Yoshimura, Norifumi Fujimura, Daisuke Kiriya
Summary: In this paper, a selective DMF sensor using a molybdenum disulfide (MoS2) field-effect transistor (FET) is proposed. The sensor responds to DMF molecules but not to similar molecules of formamide, N,N-diethylformamide, and N,N-dimethylacetamide. The thin structure of MoS2-FET can be incorporated into a microfluidic chamber, which allows for real-time DMF monitoring by exchanging solutions subsequently. The designed device shows DMF monitoring in NaCl ionic solutions from 1 to 200 μL/mL. This work proposes the concept of selectively monitoring redox-inactive molecules based on the nonideal atomic affinity site on the surface of two-dimensional semiconductors.
Article
Chemistry, Multidisciplinary
Ryo Ohtani, Jianeng Xu, Junichi Yanagisawa, Yuudai Iwai, Takumi Ehara, Kiyoshi Miyata, Ken Onda, Jenny Pirillo, Yuh Hijikata, Tomoaki Hiraoka, Shinya Hayami, Benjamin Le Ouay, Masaaki Ohba
Summary: We synthesized an organic-inorganic hybrid material that undergoes drastic structural changes upon exposure to water vapor. The change in structure results in different photo-physical properties, with one form emitting near-infrared light and shifting to blue with increasing temperature, while the other form emits visible light and shifts to red.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Thomas Bourke, Kasimir P. Gregory, Alister J. Page
Summary: The origins and behaviour of specific ion effects have been extensively studied in water and nonaqueous molecular solvents. However, the impacts of specific ion effects on more complex solvents, such as nanostructured ionic liquids, are still unclear. This study hypothesizes that the influence of dissolved ions on the hydrogen bonding in nanostructured ionic liquid PAN constitutes a specific ion effect.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Physical
Sophie Baker, Joshua Pagotto, Timothy T. Duignan, Alister J. Page
Summary: Neural network potentials have proven to be an efficient tool for accelerating ab initio molecular dynamics simulations. This study explores the use of existing DFTB molecular dynamics data to train graph neural network potentials and accurately reproduce solvation structures in NaCl solutions.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Anand Kumar, Vincent S. J. Craig, Hayden Robertson, Alister J. Page, Grant B. Webber, Erica J. Wanless, Valerie D. Mitchell, Gunther G. Andersson
Summary: Using neutral impact collision ion scattering spectroscopy (NICISS), the concentration depth profiles (CDPs) of various monovalent ions at the vapor-formamide interface were directly measured. The results reveal a reverse Hofmeister series in the presence of inorganic ions at the vapor-formamide interface compared to the water-vapor interface, with the CDPs being independent of the counterion for most ions studied.
Article
Chemistry, Multidisciplinary
Xinyu Li, Javen Qinfeng Shi, Alister J. Page
Summary: Despite the current challenges in commercial-scale graphene production using chemical vapor deposition (CVD), this study introduces a new approach combining high-throughput density functional theory and machine learning to identify new prospective catalyst materials with comparable performance to established catalysts. The approach discovered combinations of early- and late-transition metals, including unconventional partners like Zr, Hf, and Nb. This study highlights the importance of finding novel catalyst materials for CVD growth of low-dimensional nanomaterials.
Article
Chemistry, Physical
Xinyu Li, Raymond Chiong, Zhongyi Hu, Alister J. Page
Summary: This study demonstrates the use of local environment pooling instead of global pooling in conjunction with graph neural networks to predict adsorption energy. We achieved mean absolute errors of 0.096 and 0.073 eV in predicting CO and H adsorption energies, respectively, on transition metal catalyst surfaces, surpassing the performance of previously reported state-of-the-art machine learning models.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Haruka Yoshino, Masaki Saigo, Kiyoshi Miyata, Ken Onda, Jenny Pirillo, Yuh Hijikata, Wataru Kosaka, Hitoshi Miyasaka
Summary: A luminescent three-dimensional coordination polymer (CP) of [Cd-II(pmd){Ag-I(CN)(2)}(2)] (1; pmd = pyrimidine) with two different coordination modes of Ag+ ions was synthesized. 1 exhibited thermochromic luminescence with positive thermal elongation of the Ag center dot center dot center dot Ag distance. Moreover, 1 showed a bright phosphorescence with the highest photoluminescence quantum yield (Phi(em)), approximately 60% at room temperature, among previously reported phosphorescent Ag-based CPs or metal-organic frameworks.
CHEMICAL COMMUNICATIONS
(2023)
Meeting Abstract
Chemistry, Physical
Robert K. Szilagyi, Nicholas P. Stadie, Stephan Irle, Hirotomo Nishihara
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)
