Article
Chemistry, Physical
Hung Ba Tran, Tetsuya Fukushima, Kazunori Sato, Yukihiro Makino, Tamio Oguchi
Summary: The study proposed a new model and scheme to investigate the magnetocaloric properties of Mn1-xCuxCoGe alloy, and found that the enhancement of magnetostructural coupling significantly affects the isothermal magnetic entropy change, depending on the conditions of magnetic phase transition temperatures.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Multidisciplinary
Bernardino Tirri, Gloria Mazzone, Alistar Ottochian, Jerome Gomar, Umberto Raucci, Carlo Adamo, Ilaria Ciofini
Summary: The combination of Monte Carlo sampling with TD-DFT calculations has been successfully used to estimate absorption spectra of Merocyanine dyes, showing reliable results that agree well with experimental data, providing a workable compromise for accuracy and time-consuming challenges in studying these systems.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2021)
Article
Polymer Science
Hana Ferkous, Karima Rouibah, Nour-El-Houda Hammoudi, Manawwer Alam, Chahrazed Djilani, Amel Delimi, Omar Laraba, Krishna Kumar Yadav, Hyun-Jo Ahn, Byong-Hun Jeon, Yacine Benguerba
Summary: This study investigated the adsorption mechanisms of methylene blue onto olive waste treated with KOH and onto a composite of KOH-treated waste and PEG-silica gel. The research found that electrostatic attraction and hydrogen bond formation are critical for the adsorption process.
Article
Materials Science, Ceramics
Georgy Lazorenko, Anton Kasprzhitskii
Summary: A comparative study on water sorption by different components of the binder phase formed in geopolymerization was conducted using the GCMC simulation method. The results showed that structural changes in the host framework significantly affect water sorption properties. The simulation results provide valuable information on the behavior of water confined in geopolymeric binder phase, contributing to a better understanding of water adsorption mechanism.
CERAMICS INTERNATIONAL
(2022)
Article
Engineering, Chemical
Rajesh Haldhar, Seong-Cheol Kim, Avni Berisha, Valbone Mehmeti, Lei Guo
Summary: In this study, the anti-corrosion abilities of phytochemicals such as eugenol, methyl eugenol, and cinnamyl acetate were investigated through quantum chemical calculations and simulations. The results showed that methyl eugenol exhibited the highest adsorption energy and corrosion inhibition performance.
JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Physical
Hung Ba Tran, Tetsuya Fukushima, Hiroyoshi Momida, Kazunori Sato, Yukihiro Makino, Tamio Oguchi
Summary: The magnetocaloric effects of FeRh alloy, including both direct and inverse effects, have been studied using first-principles calculations and Monte Carlo simulations. The research successfully reproduces experimental results and reveals that FeRh alloy has a giant relative cooling power due to its large saturation magnetizations and first-order antiferromagnetic-ferromagnetic phase transition.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Feng Zhang, Qiang Wu, Xin Bi, Wei Chen, Xin Huang, Lan Bi, Yi Xu, Gang Yan, Huaihong Zhao, Jing Hu, Yunhui Wang, Zhihong Yang
Summary: In this study, the potential of Li and K atom modified naphthylene for hydrogen storage was explored using Density Functional Theory and Grand Canonical Monte Carlo simulations. The results demonstrate that Li-decorated naphthylene exhibits efficient hydrogen storage capacity, making it a promising material for hydrogen application.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Physical
Peter Ogrin, Tomaz Urbic
Summary: We have developed an isothermal-isobaric algorithm for non-equilibrium Monte Carlo simulations. By comparing the results with canonical Monte Carlo simulations, we have shown the accuracy of the new method. The study examines the impact of translational and rotational degrees of freedom on the properties of the water model.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Materials Science, Multidisciplinary
Yogeshwar Prasad
Summary: In this study, we performed finite-temperature determinant quantum Monte Carlo simulation to investigate the attractive Hubbard model on a half-filled bilayer square lattice. We studied various single-particle properties and correlations and found the stable phase under specific interaction range. We also mapped out the phase diagram and observed the absence of competing charge density wave order in the bilayer model.
Article
Chemistry, Multidisciplinary
Mohammed Elkabous, Yasser Karzazi
Summary: This investigation aims to elucidate the influence of chemical modifications of the pi-bridge on the optoelectronic properties of a newly designed series of dyes. The results suggest that these dyes have promising characteristics as potential promoters for solar cells.
ARABIAN JOURNAL OF CHEMISTRY
(2024)
Article
Engineering, Petroleum
F. Cala, E. Nunez, N. Bahamon, J. A. Fuentes
Summary: A comparison was made between uncertainty assessments using the GUM framework and the Monte Carlo method, confirming the adequacy of the GUM method for liquid hydrocarbon measurements with a vertical fixed-top tank and a positive displacement meter. The maximum differences between GUM and MCM uncertainties were found to be within acceptable tolerance levels for both examples.
Article
Materials Science, Multidisciplinary
Hung Ba Tran, Hiroyoshi Momida, Yu-ichiro Matsushita, Koun Shirai, Tamio Oguchi
Summary: This study investigates the temperature dependence of magnetocrystalline anisotropy energy in CrI3 and its effect on the thermodynamic properties. The research successfully reproduces the negative sign of the isothermal magnetic entropy changes and reveals the role of anisotropic magnetic susceptibility and magnetization anisotropy. The findings shed light on the connection between magnetic field direction, entropy change, and free energy difference in CrI3.
Article
Chemistry, Inorganic & Nuclear
Snehasish Thakur, Antonio Frontera, Shouvik Chattopadhyay
Summary: A newly synthesized dinuclear vanadium(V) complex has been characterized by single crystal X-ray diffraction study, confirming the structure with water molecules forming tetrameric clusters and further connecting with the complex to generate a 1D supramolecular chain in the solid state. DFT calculations and MEP surface analysis were used to study interaction energies and possible cooperativity effects.
INORGANICA CHIMICA ACTA
(2021)
Article
Physics, Condensed Matter
Y. Selmani, M. Mouatassime, F. Goumrhar, H. Labrim, L. Bahmad, A. Benyoussef
Summary: In this study, the structural, electronic, and magnetic properties of perovskite YMnO3 were investigated using ab-initio calculations and Monte Carlo simulations. The material showed metallic behavior and underwent a ferromagnetic to paramagnetic phase transition at a critical temperature of Tc = 145 K.
SOLID STATE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Prajay Patel, Robert H. Wells, David M. Kaphan, Massimiliano Delferro, Rex T. Skodje, Cong Liu
Summary: This study investigates the impact of surface heterogeneity on catalytic activity of supported organovanadium(III) catalysts, utilizing density functional theory (DFT) and kinetic Monte Carlo (kMC) simulations to model potential active sites and reveal reaction pathways, highlighting the importance of modeling surface heterogeneity in computational catalysis.
Article
Optics
Cyril Van de Steen, Malika Benhenni, Rene Kalus, Bruno Lepetit, Florent Xavier Gadea, Mohammed Yousfi
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2018)
Article
Physics, Fluids & Plasmas
Cyril Van de Steen, Malika Benhenni, Rene Kalus, Rajko Cosic, Silvie Illesova, Florent Xavier Gadea, Mohammed Yousfi
PLASMA SOURCES SCIENCE & TECHNOLOGY
(2019)
Article
Chemistry, Physical
Rene Kalus, Ivan Janecek, Florent Xavier Gadea
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2019)
Article
Physics, Fluids & Plasmas
Cyril Van de Steen, Malika Benhenni, Rene Kalus, Rajko Cosic, Florent Xavier Gadea, Mohammed Yousfi
PLASMA SOURCES SCIENCE & TECHNOLOGY
(2020)
Article
Chemistry, Physical
Ales Vitek, Daniel J. Arismendi-Arrieta, Martina Sarmanova, Rene Kalus, Rita Prosmiti
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Chemistry, Physical
Ales Vitek, Martina Sarmanova, Rene Kalus
Summary: Parallel-tempering Monte Carlo calculations were used to study the behavior of Hg8 cluster in an isothermal-isobaric ensemble. The effects of temperature and pressure on cluster residual heat capacity and Pearson correlation coefficient for cluster energy and volume were analyzed over a wide range of cluster temperatures and external pressures. The calculated data were then used to investigate structural changes in Hg8 induced by increased pressure and temperature, presenting a global picture of these changes in the form of a cluster temperature-pressure phase diagram.
THEORETICAL CHEMISTRY ACCOUNTS
(2021)
Article
Chemistry, Physical
Milan Oncak, Rajko Cosic, Rene Kalus
Summary: A comparative study was conducted to evaluate the reliability of a diatomics-in-molecules (DIM) representation in calculating the photoabsorption spectra of charged helium clusters. The results showed that the DIM approach is suitable for simulating larger ionic helium clusters with good agreement with accurate ab initio methods.
Article
Chemistry, Physical
Ales Vitek, Rene Kalus
Summary: Classical Monte Carlo simulations were performed to investigate the structural changes of Hg-13 cluster under elevated temperature and pressure in the isothermal-isobaric ensemble. A comprehensive picture of the structural changes in Hg-13 was obtained through a phase diagram constructed in the temperature-pressure plane. The effect of the cluster's complex electronic structure on its electronic ground state and equilibrium thermodynamics was studied.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Martina Sarmanova, Ales Vitek, Rajko Cosic, Rene Kalus
Article
Physics, Fluids & Plasmas
Cyril Van de Steen, Malika Benhenni, Rene Kalus, Rajko Cosic, Florent Xavier Gadea, Mohammed Yousfi
PLASMA SOURCES SCIENCE & TECHNOLOGY
(2019)
Article
Chemistry, Physical
Cyril Van de Steen, Malika Benhenni, Rene Kalus, Rajko Cosic, Silvie Illesova, Florent Xavier Gadea, Mohammed Yousfi
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Article
Physics, Fluids & Plasmas
Cyril Van de Steen, Malika Benhenni, Rene Kalus, Bruno Lepetit, Florent Xavier Gadea, Mohammed Yousfi
PLASMA SOURCES SCIENCE & TECHNOLOGY
(2018)
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)