Article
Chemistry, Physical
Chunning Zhao, Ao Zhu, Shan Gao, Lijing Wang, Xiang Wan, Ansheng Wang, Wei-Hua Wang, Tao Xue, Shikuan Yang, Deyan Sun, Weichao Wang
Summary: This study discovered the intrinsic correlation between phonon modes and the vibrations of reactant intermediates during NO oxidation on the mullite catalyst YMn2O5 by combining various in situ characterization techniques. Phonon resonance catalysis (PRCAT) was proposed based on this discovery, which transfers the energy of high-energy phonons to reactants, increasing the vibrational amplitude and reducing the Gibbs energy of activation.
Review
Chemistry, Multidisciplinary
Thomas J. Macdonald, Luis Lanzetta, Xinxing Liang, Dong Ding, Saif A. Haque
Summary: Substituting lead with tin in perovskite solar cells is a promising route for developing lead-free devices, but current tin-based cells still face challenges in achieving high efficiency due to oxidation. This review summarizes the evolution and stability improvement approaches of tin-based cells, including composition engineering, additive engineering, and interface engineering. The knowledge gained from studying these properties is also relevant to other devices using tin-based perovskite absorber layers.
ADVANCED MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Xinjun Han, Hongli Liu, Shirong Wang, Yichen Pan, Xianggao Li
Summary: A simplified TADF-OLED without HIL and HTL was achieved by modifying the surface of ITO with a composite self-assembled monolayer. This method increased the work function of ITO, improved the quality of the emitting layer film, and facilitated hole injection. The HIL/HTL-free TADF-OLED exhibited favorable luminescence performance and provided an effective method for simplifying TADF-OLED structures for commercial application.
ACS MATERIALS LETTERS
(2023)
Article
Physics, Condensed Matter
Y. El-Helou, K-T Wu, A. Bruyant, W-Y Woon, M. Kazan
Summary: This study experimentally investigates the transition from surface phonon-polariton to surface phonon-plasmon-polariton by thermal injection of free carriers. The results demonstrate that injecting free carriers can tune the characteristics of surface phonon-polariton, leading to a shorter mean free path.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Agriculture, Multidisciplinary
Yu Yang, Stephanie Frank, Xibu Wei, Xingjie Wang, Yunkui Li, Martin Steinhaus, Yongsheng Tao
Summary: To investigate the molecular rearrangement of terpenes in aging wine, the changes in linalool, alpha-terpineol, nerol, and geraniol were studied in model wine stored in the dark at low temperature for 90 days. The terpenes were qualitatively and relatively quantified using headspace-gas chromatograph-mass spectrometer/olfactometry. Quantum mechanical calculation was used to analyze the Gibbs free energy. The results showed that nerol was converted into D-limonene, terpinolene, linalool, and alpha-terpineol, while geraniol was converted into beta-ocimene, terpinolene, and linalool. Linalool was converted into terpinolene. The conversion rates differed for different terpenes, with nerol to terpinolene having the highest rate at 5.94%. alpha-Terpineol did not spontaneously convert into other terpenes due to its lowest Gibbs free energy, indicating that cyclization and isomerization occurred spontaneously through an exothermic reaction. However, the dehydroxylation of linalool, nerol, and geraniol required an energy source.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2023)
Article
Chemistry, Physical
Charu Kandpal, J. D. Pandey, Ranjan Dey, Arvind Kumar Singh, Vinod Kumar Singh
Summary: This study conducted a comparative evaluation of important transport properties for ether-alkane mixtures, including viscosity, thermal conductivity, diffusion coefficient, and Gibbs free energy. Various methods were used to calculate these properties, aiming to understand the nature of intermolecular interactions in the mixture.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Joshua Leveillee, George Volonakis, Feliciano Giustino
Summary: This study calculated the phonon-limited mobility of charge carriers in Cs2AgBiBr6 through ab initio calculations, revealing that the lower mobility of this compound compared to lead-based perovskites is attributed to heavier carrier effective masses. The results suggest that reducing effective masses, for example through cation engineering, is necessary to increase the mobility of lead-free perovskites.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Green & Sustainable Science & Technology
A. Sangeetha, S. Shanmugan, Shiva Gorjian
Summary: This study investigates the potential of enhancing the productivity of a solar still by coating its sides with matte black paint mixed with activated carbon nanoparticles. The results show that this new design can increase the water temperature of the solar still, enhance its performance, and produce distilled water suitable for drinking.
JOURNAL OF CLEANER PRODUCTION
(2022)
Article
Chemistry, Physical
Hamidreza Soltani Panah
Summary: This study simulated the supercritical water gasification process of ethanol and glycerol by considering the effect of Ru/Al2O3 catalyst concentration in thermodynamic modeling. The results showed that the concentration of catalyst has a substantial impact on the modeling, affecting the H2 and CH4 curves differently.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Xuhang Shi, Yimeng Xun, Yan Dong, Fuqiang Wang, Xinping Zhang, Ziming Cheng
Summary: This study proposes the idea of regulating the radiation field to match the solar thermochemical energy conversion on-demand, and introduces a biomimetic hierarchical porous structure as a solar thermochemical reactor to improve the conversion efficiency.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Physics, Condensed Matter
M. Habibinejad, R. Khordad, A. Ghanbari
Summary: In this paper, the thermodynamic properties of boron nitride (BN) were obtained using a q-deformed exponential-type potential within the framework of statistical mechanics. The predicted results for specific heat at constant pressure, enthalpy, and Gibbs free energy were found to have average absolute deviations of 3.9716%, 2.3567%, and 8.5868% from experimental data, respectively.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Physics, Applied
Megan Stokey, Rafal Korlacki, Sean Knight, Alexander Ruder, Matthew Hilfiker, Zbigniew Galazka, Klaus Irmscher, Yuxuan Zhang, Hongping Zhao, Vanya Darakchieva, Mathias Schubert
Summary: This study reports a complete set of all optical phonon modes predicted by symmetry for bixbyite structure indium oxide using a combination of spectroscopic ellipsometry and first principles calculations. Experimental results are in excellent agreement with density functional theory calculations and previously reported values. Various physical parameters of indium oxide are determined through multiple methods.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Physics, Applied
D. D. Satikunvar, N. K. Bhatt, B. Y. Thakore
Summary: This study investigates the influence of phonon anharmonicity and electronic free energy on thermal expansion and other thermodynamic properties of ytterbium. Through first principles density functional perturbation theory and anharmonic oscillator modeling, the researchers were able to analyze the effects of anharmonicity connecting quantum correction to classical values. The study suggests the need for higher-order terms in anharmonic perturbation series for accurate calculations of specific heat and enthalpy, while highlighting the importance of electronic agitations and intrinsic phonon thermal stress in determining properties such as entropy and enthalpy.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Physical
Salih Ozbay, Nursev Erdogan, Fuat Erden, Merve Ekmekcioglu, Busra Rakop, Mehtap Ozdemir, Gulnur Aygun, Lutfi Ozyuzer
Summary: ITO, ZTO, AZO, and Ag are commonly used in multilayer thin films of transparent conducting oxide (TCO)/metal/TCO electrodes, with critical knowledge of surface free energy (SFE) being important for designing desirable TCO-based sandwich structures. Contact angle measurements of different liquids were used to evaluate the wettability properties of TCO, Ag interlayer, and TCO/Ag/TCO. The results showed that the SFE components varied depending on the TCO type, the total SFE values of TCO/Ag/TCO films were lower than TCO films, and AZO/Ag adhesion was stronger than other TCO/Ag structures.
APPLIED SURFACE SCIENCE
(2021)
Article
Computer Science, Interdisciplinary Applications
Hongjin Wang, Jingyi Zhuang, Zhen Zhang, Qi Zhang, Renata M. Wentzcovitch
Summary: The Python code pgm is developed to compute the free energy and thermodynamic properties using the phonon gas model, which can handle the temperature-dependent phonon frequencies in high-pressure and high-temperature conditions.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
