Article
Chemistry, Physical
Omar A. El Seoud, Thais A. Bioni, Marcella T. Dignani
Summary: The study investigated the dissolution of microcrystalline cellulose in mixtures of DMSO with ILs, revealing that multi-parameter correlations can quantify the importance of cellulose-solvent interactions. The results indicate that an efficient cellulose solvent should disrupt the hydrogen bonding within cellulose and hydrophobic interactions caused by the biopolymer's amphiphilic nature.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Environmental Sciences
Juan Jose Parajo, Pablo Vallet, Luis Miguel Varela, Maria Villanueva, Josefa Salgado
Summary: The study found that aprotic ILs are more toxic than protic ILs, and aromatic ILs are more toxic than non-aromatic ILs. Mixing inorganic salts with ILs, especially certain salts like Al(NO3)(3)center dot 9H(2)O, significantly increases toxicity levels.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
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
Ramakant, Subhash Chandra Shrivastava, Vinay Sanguri, Shekhar Srivastava, J. D. Pandey
Summary: The effective Debye temperature of seven pure ionic liquids and their binary mixtures has been calculated in this first attempt to study the thermal properties. The concept of excess Debye temperature (θ(E)(D)) has been introduced and correlated with interactions in ionic liquid systems, using input data of density, sound speed, heat capacity, and ratio of heat capacities (C-P/C-V).
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Teresa Poblete, Daniela Millan, Marcos Caroli Rezende
Summary: The preferential solvation of two perichromic dyes, 4-AMP and Nile Red, in binary mixtures of ionic liquids with protic or non-protic solvents was studied. Synergism was observed in mixtures where the pure components had similar polarity values. Ionic liquids can act as solvatotropes, promoting dye solvation by forming solute-specific aggregates and generating a hyperpolar milieu. Solvatotropism offers a more realistic picture of preferential solvation in binary mixtures with ionic liquids compared to the solvent-exchange model.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Biochemistry & Molecular Biology
Elena Gomez, Pedro Velho, Angeles Dominguez, Eugenia A. Macedo
Summary: By studying the thermal properties of binary mixtures, it was found that their thermal behavior differs significantly from that of pure ionic liquids, while the molar heat capacities closely approximate the average value of the two pure ionic liquids.
Article
Chemistry, Physical
Hangzhi Wu, Xiaomin Zhang, Wenjie Xiong, Jian Liang, Shule Zhang, Xingbang Hu, Youting Wu
Summary: This work investigated the deep eutectic behavior and solid-liquid phase equilibrium data of protic ionic liquids (PILs) through the preparation of four PILs and six binary mixture systems. The molecular interactions were studied using quantum calculations, and the solid-liquid equilibrium data were successfully calculated using the Margules equation. The findings provide guidance for expanding the application range of ionic liquids and tuning their physical properties.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Md Iqbal Hossain, G. J. Blanchard
Summary: Room temperature ionic liquids (RTILs) have unique properties, including the ability to support induced free charge density gradient. When diluted, RTILs form micelle-like structures and show compositional non-uniformity. In this study, we investigated the dilution of two imidazolium RTILs with polar aprotic solvents and found that the properties depend on the RTIL anion. Evidence of aggregated domains in the non-affected regions of RTILs was observed, and the domain size increased with increasing dilution.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Jose L. Trenzado, Ylenia Rodriguez, Alberto Gutierrez, Alberto Cincotti, Santiago Aparicio
Summary: The properties of [EMIM][BF4] + [EMIM][TFSI] double salt ionic liquid were studied, with a focus on the mixture composition and temperature. Experimental and molecular simulation methods were used to provide a comprehensive characterization of the fluids' structuring and intermolecular forces. The results offer insights into designing IL-type solvents for specific applications by not only considering ion identity but also the ion ratio.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Polymer Science
Omar A. El Seoud, Marc Kostag, Shirley Possidonio, Marcella T. Dignani, Paulo A. R. Pires, Matheus C. Lourenco
Summary: The dependence of silk fibroin dissolution in mixtures of DMSO with ionic liquids on temperature and DMSO mole fraction was studied. Design of experiments was used to determine the relationship between mass fraction of dissolved silk fibroin and temperature and DMSO mole fraction. The results showed that different ionic liquids have different effects on silk fibroin dissolution.
Article
Chemistry, Physical
Pratik Dhakal, Sudip Kumar Das, Jindal K. Shah
Summary: Molecular dynamics simulations were used to study the molecular-level interactions between various ion pairs in a reciprocal ionic liquid mixture. The simulation results showed that the cation [C2mim]' preferred to interact favorably with the anion [DCA]- and its hydrogen bond lifetime increased by a factor of two in the reciprocal mixture.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Polymer Science
Ming-Xuan Du, Ya-Fei Yuan, Jin-Ming Zhang, Chen-Yang Liu
Summary: The solubility of polymers in ionic liquids is mainly determined by hydrogen bonding interactions. The excess interaction parameter chi(HB), which accounts for the difference in hydrogen-bonding parameters between the polymer and solvent, provides a significant correction in the Flory-Huggins theory. This finding offers a new screening tool for the solubility of polar polymers, in addition to the like dissolves like principle.
Article
Chemistry, Physical
Hadi Esmaeili, Hassan Hashemipour
Summary: This study used Multi-Gene Genetic Programming (MGGP) to predict the surface tension of binary mixtures containing ionic liquids, obtaining accurate correlations that can determine the surface tension with just mole fraction and constant temperature. The results of this study are promising for simplifying and determining the surface tension of such mixtures.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Diego Pontoni, Marco DiMichiel, Moshe Deutsch
Summary: X-ray scattering was used to investigate the nanoscale layering of binary mixtures of [C(n)mim][NTf2] room temperature ionic liquids (RTILs) with n = 8, 12. It was found that the lateral structure of the layers is dominated by the Coulomb interaction of the common headgroups in the polar slab and the van der Waals interaction of the chain-chains in the apolar slab, with the longitudinal layer spacing decreasing with increasing mole fraction x. These deviations from ideal mixing and the hierarchical order of RTILs support an interdigitated chain packing in the apolar slab.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Diego Pontoni, Marco DiMichiel, Moshe Deutsch
Summary: The nanoscale structure of equimolar binary mixtures [C(12)mim](0.5)[C(n)mim](0.5)[NTf2] was investigated and it was found that all mixtures exhibited local layering and thermal contraction as the temperature increased. The layer-spacing varied minimally with the alkyl chain length and the longer component dominated the layering. At low chain lengths, the structure resembled lipid bilayer solutions. The study also revealed a linear relationship between the layer spacing and the molecular-scale deviation from ideality, as well as the normalized chain length difference of the mixtures.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)