Article
Biochemistry & Molecular Biology
Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Savas Kaya, Goncagul Serdaroglu
Summary: The adsorption of 2,4,6-tribromoaniline, 2,4,6-trifluoroaniline, and 2,4,6-trichloroaniline onto the surface of coronene/fullerene/fullerene-like nanocages led to significant changes in chemical descriptors and nonlinear optical properties. Energy gap values decreased for all nanoclusters, increasing the conductivity of complexes except for fullerene. UV-visible wavenumbers of all complexes shifted to shorter wavelengths, with fullerene showing particularly high values. This study suggests the potential for designing nanocage sensors for detecting these compounds using surface-enhanced Raman scattering (SERS).
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Engineering, Chemical
Zizhen Liu, Lihao Wang, Genzhe Shen, Zixin Guo, Chengjin Qin, Xinyi Ni, Jing Cao, Xingtao Xu, Yong Liu, Xun Yuan
Summary: By utilizing a temperature-mediated in-situ synthesis strategy, we successfully fabricated Sb nanoclusters embedded in carbon nanofibers (Sb NCs@CNF) as Cl- capturing electrodes for high-efficiency FDI, achieving fast desalination rate and excellent cycling stability. This study provides a novel approach for temperature-controlled in-situ synthesis of non-coinage MNCs and offers a paradigm for the design and application of carbon-protected MNCs.
Article
Thermodynamics
Qiang Yan, Xia Chen, Chuanyou Xiao, Xiaoxue Ma, Dawei Fang, Jie Wei
Summary: Two types of ionic liquids were synthesized and characterized in this study, and their vaporization enthalpy, heat capacity difference, polarity, and molar surface Gibbs free energy were experimentally determined. The traditional Eotvos equation was improved to accurately predict the surface tension of the ILs based on the calculated parameters.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2022)
Article
Geochemistry & Geophysics
Khoren Avetisyan, Alexey Kamyshny
Summary: This study aims to accurately measure the thermodynamic constants of disulfide formation. The constants for the formation of longer polysulfides were found to be in good agreement when measured using different techniques. The study also demonstrated that the concentration of disulfide can be reliably determined under certain conditions, and the thermodynamic values obtained can be used to calculate the standard Gibbs free energy, standard enthalpy, and molar entropy of disulfide formation.
GEOCHIMICA ET COSMOCHIMICA ACTA
(2022)
Article
Chemistry, Inorganic & Nuclear
Y. Shyma Mary, Y. Sheena Mary, Zakir Ullah
Summary: The adsorption of sorbic acid drug onto C60/fullerene/fullerene-like nanocages was studied using theoretical calculations. Results showed that the drug connected the nanoclusters through oxygen and hydrogen atoms, leading to significant changes in chemical descriptors and nonlinear optical properties. The energy gap values of all nanocluster systems decreased, enhancing the conductivity of systems except for fullerene. Ultraviolet-visible wavenumbers of all complexes shifted to the blue end, with particularly high values for coronene and fullerene complexes, suggesting potential applications in nanocage sensor development.
JOURNAL OF CLUSTER SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Aymard Didier Tamafo Fouegue, Vincent de Paul Zoua, Gervais Ndongo Kounou, Brice Laure Ndjopme Wandji, Julius Numbonui Ghogomu, Rahman Abdoul Ntieche
Summary: This paper investigates the adsorption ability of both pure and boron-doped C-24 towards the anticancer drug temozolomide using the DFT/M05-2X-D3/6-31+G(d,p) theoretical chemistry method. The results show that boron-doped C-24 forms a stable molecular complex with temozolomide, demonstrating its good adsorption ability.
NANOSCALE ADVANCES
(2023)
Article
Materials Science, Multidisciplinary
Jason L. Baker, Josh T. White, Aiping Chen, Tasheima Ulrich, Robert R. Roback, Hongwu Xu
Summary: This study investigated the low-temperature heat capacity of U3Si5 intermetallic compound, observing an enhancement in heat capacity at low temperatures attributed to potential spin-fluctuations. Several thermodynamic parameters were determined based on the experimental data.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Physics, Multidisciplinary
Abdul Jawad, Shahid Chaudhary, Kazuharu Bamba
Summary: The study reveals that the first-order correction of entropy caused by thermal quantum fluctuations has a substantial impact on thermodynamic quantities in the massive gravity of a logarithmic corrected charged black hole, but does not disturb the holographic duality of the black hole.
Article
Chemistry, Multidisciplinary
Wannan Wang, Rui-Peng Ren, Yong-Kang Lv
Summary: In this study, the adsorption and cracking mechanism of CH3OH on the Cu@CnB8 surface were investigated using density functional theory (DFT). The results showed that Cu@CnB8 can serve as an effective catalyst for the cracking of CH3OH.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Physical
Manabu Watanabe, Masayoshi Adachi, Hiroyuki Fukuyama
Summary: This study investigates the correlations between excess volumes, thermodynamic functions, and phase diagrams of binary alloy melts, with a focus on binary Au-X (X = Cu, Pd, and Ni) alloy melts. The densities of these alloy melts are determined accurately by employing electromagnetic levitation technique and static magnetic field. The results reveal the relationship between excess volume and excess Gibbs energy and confirm that binary alloy systems with order-disorder transitions belong to a specific group defined by V-E >= 0 and G(E) < 0. The effect of composition on excess volume is also examined, particularly in the Au-Ni system.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Mathematics, Applied
Shaobo Gan, Fan Yang, Jiagang Yang, Rusong Zheng
Summary: In this paper, the semi-continuity of physical-like measures for diffeomorphisms with dominated splittings is considered, and it is proven that the weak-* limit of physical-like measures along a sequence of C-1 diffeomorphisms must be a Gibbs F-state for the limiting map f, leading to the establishment of statistical stability for perturbations of Lorenz attractors and continuity of physical measures for diffeomorphisms constructed by Bonatti and Viana.
Article
Chemistry, Physical
E. S. Eyube, C. A. Onate, E. Omugbe, C. M. Nwabueze
Summary: Using the improved generalized Po center dot schl-Teller oscillator, analytical equations for predicting molar Gibbs free energy and specific heat capacity at constant pressure were obtained. These equations were applied to diatomic molecules and yielded results in good agreement with experimental data.
Article
Engineering, Electrical & Electronic
Cheng Wang, Peng Shi
Summary: Dielectric capacitors have attracted attention due to their fast charge/discharge rate and high power density, but their large-scale application is limited by energy storage density. Chemical modification was used in this study to improve the energy storage density of BNT-based ceramics, resulting in the successful preparation of ceramics with desirable properties.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Mir Saleh Hoseininezhad-Namin, Zahra Javanshir, Elaheh Rahimpour, Abolghasem Jouyban
Summary: Metal oxide nanoclusters (Zn12O12, Mg12O12, and Be12O12) were used to adsorb phenytoin (PHT) drug, and their adsorption energies were calculated using density functional theory. The Be12O12 nanocluster showed a significant change in electrical conductivity after PHT adsorption, making it a suitable candidate for PHT detection. The nanoclusters also exhibited an ideal recovery time for PHT desorption and could be used in biological samples. UV-vis calculation showed a red shift in the spectrum after PHT adsorption on Be12O12, further supporting its suitability for PHT detection.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Miguel Recio-Poo, Angel Morales-Garcia, Francesc Illas, Stefan T. T. Bromley
Summary: In this study, the interrelation between crystallinity, surface hydroxylation, and electronic structure in titania nanoparticles (NPs) was investigated using density functional theory-based calculations. The results showed that the local coordination environments of the atoms in annealed non-crystalline NPs became similar to those in faceted crystalline anatase NPs with increasing hydroxylation. Highly hydroxylated annealed NPs also exhibited similar electronic energy gaps and band edge orbital characters to crystalline anatase NPs. These findings suggest that the anatase crystal structure may not be essential for TiO2 NP applications, and crystal-like NPs could exist in other nanomaterials.
Article
Materials Science, Multidisciplinary
Davoud Tavakoli, Amir Tarighat, Javad Beheshtian
PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART L-JOURNAL OF MATERIALS-DESIGN AND APPLICATIONS
(2019)
Article
Engineering, Electrical & Electronic
M. Goudarzi, S. S. Parhizgar, J. Beheshtian
JOURNAL OF ELECTRONIC MATERIALS
(2019)
Article
Chemistry, Multidisciplinary
Mehran Amiri, Javad Beheshtian, Farzaneh Shayeganfar, Mahdi Faghihnasiri, Rouzbeh Shahsavari, Ali Ramazani
Article
Physics, Condensed Matter
S. Shabnam Daryabari, Javad Beheshtian, Sakineh Mansouri
SUPERLATTICES AND MICROSTRUCTURES
(2020)
Article
Biochemical Research Methods
Ali Ahmadi Peyghan, Javad Beheshtian
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2020)
Article
Chemistry, Physical
Chenjiao Ge, Mingli Li, Mingxuan Li, Ali Ahmadi Peyghan
JOURNAL OF MOLECULAR LIQUIDS
(2020)
Article
Materials Science, Multidisciplinary
Ali Ahmadi Peyghan, Javad Beheshtian
Article
Metallurgy & Metallurgical Engineering
Sara Sadat Parhizgar, Shabnam Taheriniya, Javad Beheshtian
Summary: The study investigates the structural, electronic, and magnetic properties of porous alumina using theoretical results and experimental measurements. It is found that porous alumina has a lower band gap compared to nonporous alumina, and DFT simulation confirms the existence of ferromagnetic properties in porous samples.
TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS
(2021)
Article
Chemistry, Physical
Hoda Mousavi Berenjaghi, Sakineh Mansouri, Javad Beheshtian
Summary: The study revealed that AlNNC is a more promising anode material for PIB compared to BNNC due to its higher voltage, ion mobility, and diffusion coefficient. Using diethyl ether as a solvent, the cell voltage is decreased by about 0.03 and 0.15 V in the case of BNNC and AlNNC, respectively.
APPLIED SURFACE SCIENCE
(2021)
Article
Physics, Multidisciplinary
F. Tizroespeli, Sara Sadat Parhizgar, J. Beheshtian, A. Boochani
Summary: The effects of doping Fe on the boron nitride (BN) sheet have been studied, revealing metallic behavior for Fe-N/BN and half-metallic behavior for Fe-B/BN and Fe-BN/BN. Fe/BN is considered a good candidate for spintronic applications, while Fe-N/BN monolayer serves as a good infrared reflector and mirror.
INDIAN JOURNAL OF PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Mahdi Faghihnasiri, S. Hannan Mousavi, Farzaneh Shayeganfar, Aidin Ahmadi, Javad Beheshtian
Article
Chemistry, Physical
Mahdi Faghihnasiri, Javad Beheshtian, Farzaneh Shayeganfar, Rouzbeh Shahsavari
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Article
Chemistry, Multidisciplinary
Farzaneh Shayeganfar, Javad Beheshtian, Rouzbeh Shahsavari
