Article
Thermodynamics
Robert E. Ferguson, Alan A. Esparza, Evgeny Shafirovich
Summary: Green monopropellants based on hydroxylammonium nitrate (HAN) show potential as a replacement for hydrazine in space propulsion systems, but their combustion mechanisms at high pressures are not well understood. Experiments revealed that the decomposition temperature of HAN decreases with increasing pressure, while the linear burning rate shows different dependencies on pressure at various ranges.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2021)
Article
Thermodynamics
Maria C. M. Sequeira, Helena M. N. T. Avelino, Fernando J. P. Caetano, Joao M. N. A. Fareleira
Summary: New high-pressure viscosity measurements were conducted for 1-butyl-3-methylimidazolium triflate ([BMIM][ OTf]) and 1-hexyl-3-methylimidazolium triflate ([HMIM][OTf]) using a vibrating-wire technique. The viscosity and density data were correlated, showing good agreement and the analysis of alkyl substituents on the viscosity and density of these ionic liquids was performed using previously published data.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2021)
Article
Chemistry, Multidisciplinary
Xuejie Zhu, Minyong Du, Jiangshan Feng, Hui Wang, Zhuo Xu, Likun Wang, Shengnan Zuo, Chenyu Wang, Ziyu Wang, Cong Zhang, Xiaodong Ren, Shashank Priya, Dong Yang, Shengzhong (Frank) Liu
Summary: In this study, DMIMPF6 ionic liquid was used to passivate surface defects of perovskite, resulting in increased solar cell efficiency and enhanced long-term stability of the device.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Yuval Simha, Gil Daniels, Amalya Goldman, Elihay Kuniavsky, Dmitry Tsvelikhovsky
Summary: A new strategy for direct access to fully substituted polycyclic imidazolium salts using alpha-enaminones and proline as the reagents is reported. This open-flask operation is a catalyst-, metal-, and Lewis acid-free green process, which does not require an ion-exchange step. It can produce good yields with minimal formation of side products, and is not limited to aryl substituents.
Article
Chemistry, Physical
Pratik Dhakal, Wyatt Gassaway, Jindal K. K. Shah
Summary: Knowledge of frontier orbital energies, such as HOMO and LUMO, is crucial for studying stability, corrosion inhibition potential, and reactivity of compounds. Density functional theory (DFT) calculations provide an approach to estimate these energies, but it becomes computationally intensive for large-scale screening. In this article, a machine learning model based on extreme gradient boosting is developed to predict HOMO and LUMO energies, resulting in significantly reduced computational time.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Jakub Suchodolski, Joanna Feder-Kubis, Anna Krasowska
Summary: Imidazolium ionic liquids with alkyl or alkyloxymethyl chains and a natural menthol substituent showed high antifungal and antiadhesive properties against various Candida species. They disrupted fungal plasma membranes without significant hemolytic properties, inhibiting biofilm formation on different denture materials. The compounds could potentially be used as anti-fungal denture cleaners or fixatives, with low toxicity towards mammalian erythrocytes.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Polymer Science
David Domingo Huguet, Aitor Gual, Ricard Garcia-Valls, Adrianna Nogalska
Summary: This study demonstrates the potential of improving CO2 capture capabilities by supporting ionic liquids (ILs) on a polymeric matrix. The internal morphology and surface characteristics of the membrane were found to influence the ILs sorption capacity and CO2 solubility.
Article
Materials Science, Multidisciplinary
Huizhe Niu, Minling Ding, Xin Li, Xiangyu Su, Xin Han, Nan Zhang, Ping Guan, Xiaoling Hu
Summary: Ionic liquid gel polymer electrolytes (GPE) have the advantages of high ionic conductivity, safety, and compatibility with electrodes. However, the addition of ionic liquid plasticizers to enhance conductivity compromises the mechanical strength. Polymerized ionic liquids (PIL) combine the properties of polymers and ionic liquids, offering superiorities beyond traditional ionic liquids. In this study, a PIL was synthesized and blended with PVDF, an ionic liquid, and a lithium salt to prepare PIL gel electrolyte (PIL-GPE@IL) for lithium batteries. The PIL-GPE@IL exhibited moderate mechanical strength, high ion conductivity, and excellent electrochemical stability. The lithium batteries assembled with PIL-GPE@IL demonstrated outstanding rate performance and cycle performance, indicating the potential of PIL-GPE@IL to enhance battery performance.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Agricultural Engineering
Hailian Gao, Jiebin Wang, Meixuan Liu, Shunxin Wang, Wenbo Li, Qingda An, Kunlan Li, Ligang Wei, Chi Han, Shangru Zhai
Summary: The aerobic oxidation of lignin model 2-phenoxyacetophenone (2-PAP) in cooperative ionic liquid mixtures (CoILs) with [C(2)C(1)im]OAc and [B(Z)C(1)im]NTf2 was investigated. The CoILs showed higher conversion and product yields compared to pure ILs, indicating the cooperative effects of the two ILs. [C(2)C(1)im]OAc promoted the catalytic cleavage of aryl-ether bonds and solvation, while [B(Z)C(1)im]NTf2 induced the formation of alkyl radicals and enhanced the product selectivity.
BIORESOURCE TECHNOLOGY
(2022)
Article
Chemistry, Physical
Salhah H. Alrefaee
Summary: Through DFT computational study, it was found that imidazolium and pyridinium based ionic liquids exhibit good anticorrosive potential, with corrosion inhibition performance depending on the nature of alkyl groups and halide ions. Among the studied ionic liquids, certain compounds were found to show the best corrosion inhibition performance in both imidazolium and pyridinium based categories.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Energy & Fuels
Di Zhao, Yao Xiong, Yonggang Wang, Beibei Lu, Haiyong Zhang
Summary: In this study, the effective separation of anthracene and carbazole was achieved by synthesizing imidazolium-based ILs. The purity of refining anthracene reached 94.89% and that of crude carbazole reached 81.60%. Additionally, the process allowed for the recovery and recycling of ILs.
Article
Chemistry, Physical
Zeqi Wang, Yidan Wu, Zidan Cao, Yu Li, Yinge Bai, Xiangping Zhang, Tao Li, Baozeng Ren
Summary: A series of imidazolium-based ionic liquids were synthesized as absorbents for ethylene dichloride (EDC) absorption. Among them, [Bmim][DCA] showed the best absorption performance with a capacity of 0.3700 g EDC/g IL. The anions of the ionic liquids played a more significant role in EDC absorption compared to the cations.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Sergiy Rogalsky, Oksana Tarasyuk, Alina Vashchuk, Oleg Dzhuzha, Tetiana Cherniavska, Stanislav Makhno
Summary: This research developed low-cost proton-conducting electrolytes for fuel cells operating at high temperatures by preparing two room temperature protic ionic liquids (PILs), IM-DBP and IM-BEHP. The synthesized PILs were optimized using density functional theory and showed hydrogen bonding between the cation and anion. Both PILs exhibited low glass transition temperatures, high thermal degradation points, and viscosity that decreased with increasing temperature. The ionic conductivity of the PILs reached the desired level above 140 degrees C. The obtained results suggest that imidazolium dialkyl phosphates can be used as proton conducting electrolytes for medium temperature fuel cell applications.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Chemical
Kun Jiang, Guohui Zhou, Timing Fang, Xiaomin Liu
Summary: The self-assembly behavior of ionic liquids in aqueous solution was studied through molecular dynamics simulations, revealing the dominant role of interactions between tail groups in stabilizing vesicles and the influence of membrane thickness and alkyl chain arrangement on vesicle permeability. The interdigitated structure of tail groups reduced water exchange rate, while the orientation of the imidazolium ring promoted water molecules approaching hydrophobic regions. These findings suggest the potential for obtaining vesicles with excellent permeability properties by screening the hydrophilic and hydrophobic properties of ILs for applications in separation and drug delivery processes.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Chemistry, Physical
Yawen Li, Hui Liu, Kai Pan, Xiaoqing Gou, Kai Zhou, Danni Shao, Yi Qi, Qi Gao, Yi Yu, Jiaxin Tian
Summary: In this study, four ionic liquids were used to treat FeS, the main component of sulfur corrosion products, in order to explore their inhibition effect on the pyrophoricity. The microstructure of the samples was characterized by a scanning electron microscope, and the spontaneous combustion process and specific heat capacity changes were analyzed. The results showed that the ionic liquids had different degrees of inhibition effect, with [BMIM][I] having the most significant effect.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
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)
