Article
Chemistry, Physical
M. Khnifira, S. El Hamidi, M. Sadiq, S. Simsek, S. Kaya, N. Barka, M. Abdennouri
Summary: Computational tools were used to study the adsorption behavior of cationic methylene blue on zeolite 4A, revealing that the protonated form of CMB is unstable and highly reactive.
APPLIED SURFACE SCIENCE
(2022)
Review
Chemistry, Multidisciplinary
Ryan J. DiRisio, Jacob M. Finney, Anne B. McCoy
Summary: Diffusion quantum Monte Carlo (DMC) is a powerful method for obtaining the ground state energy and wave function of molecules and ions. It is particularly well suited for studying fluxional molecules and allows for easy transferability between different chemical systems. DMC calculations can be performed in Cartesian coordinates, making it a useful tool for studying nuclear quantum effects.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2022)
Article
Chemistry, Physical
Xiao-Dong Li, Yao-Dong Wang, Feng Guo, Shi-Quan Feng, Xiu-Ying Liu, Jiao-Nan Yuan, Zheng Chen
Summary: Six novel borophosphonate cube (BP-COFs) based covalent organic frameworks with high-connectivity were computationally designed for CH4/H2 adsorption and separation. The structural characterization showed that these BP-COFs possess high porosity, low density, suitable pore size, large pore volume, and accessible surface area, which are beneficial for gas adsorption. The simulation results revealed that BP-COF-10, -11, and -12 had higher CH4 and H2 adsorption capacity compared to BP-COF-7, -8, and -9. The CH4/H2 adsorption separation simulation indicated that BP-COF-7, -8, and -9 exhibited better CH4/H2 selectivity at 298 K. The excellent gas adsorption and separation capacity of these BP-COFs suggest their potential as high-performance gas adsorption/separation materials.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Environmental Sciences
Bahareh Fahimirad, Rahime Eshaghi Malekshah, Mansour Arab Chamjangali, Reza Khaleghi Abasabadi, Samira Bromand
Summary: A simple approach based on synthesizing different morphologies of ZnO and Au-ZnO photocatalysts was developed. It was found that the flower morphology of ZnO and Au-ZnO exhibited higher efficiency in photocatalytic degradation and decolorization of methyl orange dye. Quantum and Monte Carlo calculations revealed that Au enhanced the interaction between methyl orange and ZnO surface.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
Article
Chemistry, Physical
Oliver A. Bramley, Timothy J. H. Hele, Dmitrii Shalashilin
Summary: Zombie states are a formalism that describes coupled coherent fermionic states in a computationally tractable manner. This study extends the previous work on Zombie states and develops efficient algorithms for evaluating operators and addressing normalization. It also presents techniques for improving accuracy and calculating low-lying excited states.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Supakit Tiewcharoen, Thana Maihom, Jarinya Sittiwong, Jumras Limtrakul
Summary: This study investigated the effects of cation exchange and tetravalent metal substitution in Lewis acidic BEA zeolites on phenol adsorption and tautomerization reactions. It was found that the strongest adsorption interaction occurred when phenol chemisorbed to Li-Sn-BEA due to high charge transfers. The catalytic activity for phenol tautomerization on Sn-BEA can be improved with cation exchange, and the catalytic activity ranking of tetravalent metal centers in BEA was determined to be Zr≈Hf > Sn > Ti.
CHEMICAL PHYSICS LETTERS
(2021)
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
Materials Science, Multidisciplinary
Yuichi Motoyama, Kazuyoshi Yoshimi, Junya Otsuki
Summary: Analytic continuation from the imaginary-time Green's function to the spectral function is crucial for studying the dynamical properties of quantum many-body systems. However, this process is unstable and has advantages and disadvantages. Combining SpM AC with Pade approximation in the SpM-Pade method can provide more accurate and stable results.
Article
Chemistry, Physical
Lumeng Liu, Wenmao Zeng, Shiliang (Johnathan) Tan, Meng Liu, D. D. Do
Summary: The water adsorption behavior on carbonaceous materials is unique and requires a profound understanding of the microscopic process. Experimental results on bimodal micro-mesoporous carbon show different adsorption behaviors at high and low temperatures, which need to be explained from a microscopic perspective. Monte Carlo simulations reveal that the filling of micropores and mesopores is influenced by temperature and thermal fluctuations. These findings provide insights for characterizing bimodal porous carbon through water adsorption.
Article
Multidisciplinary Sciences
Yan-Cheng Wang, Meng Cheng, William Witczak-Krempa, Zi Yang Meng
Summary: The experimental discovery of Anyons in two-dimensional electron gases has opened up new possibilities for studying quantum particles beyond bosons and fermions. Large-scale quantum Monte Carlo simulations have revealed unique conductivity properties near a phase transition, with implications for quantum materials research.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Jonas Feldt, Antoine Bienvenu, Roland Assaraf
Summary: In this paper, a new estimator in the variational Monte Carlo framework is proposed, which utilizes numerically cheap single-core subsamplings to improve the estimation of molecular properties. Furthermore, a spin-dependent core definition is introduced to simplify the algorithm and enhance its efficiency.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Giovani L. Rech, Andre L. Martinotto, Janete E. Zorzi, Claudio A. Perottoni
Summary: The relative stability between the crystal structure of alpha-F-2, space group C2/c, and a hypothesized high-pressure phase, space group Cmce, was investigated using Density Functional Theory and Quantum Monte Carlo calculations. The analysis of the phonon dispersion spectra showed that the Cmce phase exhibits dynamical instability near the Gamma-point at ambient pressure, which disappears under increasing pressure. This instability is attributed to the absence of sigma-holes in the fluorine molecule, resulting in repulsive head-to-head interactions between molecules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Physics, Multidisciplinary
Julia A. Davies, Christoph Schran, Fabien Brieuc, Dominik Marx, Andrew M. Ellis
Summary: In this study, infrared spectroscopy is used to investigate 4HeN center dot center dot center dot H3O+ complexes. It is found that the rotational behavior of H3O+ undergoes significant changes as 4He atoms are added.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Physical
Tina N. Mihm, William Z. Van Benschoten, James J. Shepherd
Summary: A new approach using low-cost calculations was developed to find a twist angle that matches the coupled cluster doubles energy in a finite unit cell. The method was shown to have comparable accuracy with exact methods beyond coupled cluster doubles theory. Additionally, for small system sizes, the same twist angle can be found by comparing energies directly, suggesting a potential route towards twist angle selection.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Leon Otis, Eric Neuscamman
Summary: We discuss recent progress in excited-state-specific quantum chemistry and quantum Monte Carlo and show how combining methods from these fields can predict excited states accurately. Important advances in both fields include improved optimization methods, handling of complicated wave function forms, and balancing the quality of wave functions for ground and excited states. Demonstrations using a combination of specific quantum chemistry and variational Monte Carlo show that this approach is more reliable and accurate than other high-level methods and can provide clarity in cases where existing methods do not agree.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2023)
Article
Computer Science, Artificial Intelligence
Hossein Rezaei, Mahmoud Rahmati, Hamid Modarress
NEURAL COMPUTING & APPLICATIONS
(2017)
Article
Chemistry, Physical
Mohammad Masoud Mirhosseini, Mahmoud Rahmati, Seyed Shahrooz Zargarian, Reza Khordad
JOURNAL OF MOLECULAR STRUCTURE
(2017)
Article
Energy & Fuels
Parisa Naeiji, Farshad Varaminian, Mahmoud Rahmati
JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING
(2017)
Article
Chemistry, Physical
Amin Tirjoo, Behrouz Bayati, Hossein Rezaei, Mahmoud Rahmati
JOURNAL OF MOLECULAR LIQUIDS
(2019)
Article
Engineering, Multidisciplinary
Taher Shahryari, Ali Mostafavi, Daryoush Afzali, Mahmoud Rahmati
COMPOSITES PART B-ENGINEERING
(2019)
Article
Energy & Fuels
Amin Tirjoo, Behrouz Bayati, Hossein Rezaei, Mahmoud Rahmati
JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING
(2019)
Article
Materials Science, Multidisciplinary
Mahmoud Rahmati, Marjan Jangali
COMPUTATIONAL MATERIALS SCIENCE
(2019)
Article
Thermodynamics
Parisa Naeiji, Farshad Varaminian, Mahmoud Rahmati
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2019)
Article
Chemistry, Physical
Mahmoud Rahmati, Marjan Jangali, Hossein Rezaei
JOURNAL OF MOLECULAR LIQUIDS
(2019)
Article
Materials Science, Biomaterials
Homa Iesavand, Mahmoud Rahmati, Dariush Afzali, Sina Modiri
MATERIALS SCIENCE AND ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS
(2019)
Article
Thermodynamics
Nikoo Ghahramani, Mahmoud Rahmati
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2020)
Article
Chemistry, Physical
Mahmoud Rahmati
Summary: The investigation focused on the aggregation of N9 asphaltene molecules in aromatic solvents, revealing that their tendency to aggregate is influenced by the OH groups and pi-stacking interactions between carbon rings. The behavior of N9 asphaltene molecules varies in different aromatic solvents, with complete solubility in phenols and closer proximity in isopropylbenzene. The results confirm the impact of molecular structure, including poly aromatic compounds, heteroatoms, and aliphatic chains, on the aggregation mechanism.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Polymer Science
Mahmoud Rahmati, Saeid Rajabzadeh, Amira Abdelrasoul, Yuki Kawabata, Tomohisa Yoshioka, Hideto Matsuyama, Toraj Mohammadi
Summary: Recent studies using molecular dynamics simulations have shown that the temperature plays a crucial role in the formation of the selective layer of nanofiltration membranes, with no reaction occurring below 298 K.
JOURNAL OF APPLIED POLYMER SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Norafiqah Ismail, Mohamed Essalhi, Mahmoud Rahmati, Zhaoliang Cui, Mohamed Khayet, Naser Tavajohi
Summary: The use of green solvents for polyvinylidene fluoride (PVDF) membrane fabrication was investigated in this study. Membranes fabricated in ethylene carbonate (EC) or propylene carbonate (PC) yielded exclusively the beta-phase product, while butylene carbonate (BC) led to a mixture of alpha and beta phase material. The PVDF membrane formed in EC exhibited the highest porosity and pure water permeability, showing promising results in direct contact membrane distillation (DCMD) for permeate flux and salt rejection. These findings suggest that large-scale production of piezoelectric PVDF membranes using green solvents is feasible.
Article
Engineering, Chemical
Xu Yang, Jieshi Xiao, Jian Huang, Kaixiang Peng
Summary: This study introduces an online convolutional adversarial autoencoder (AAE) model to learn representative industrial process information. By extracting features that reflect diverse information and follow a Gaussian distribution, the model improves the accuracy of fault detection and removes redundant information through a feature selection strategy.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2024)
Article
Engineering, Chemical
Shao-Yang Wu, Meng-Tsun Lai, Chung-Hui Hsu, Kevin C. W. Wu, Yesong Gu
Summary: This study investigated the effectiveness of using Fe-based MOF or MIL-100(Fe) in conjunction with a PEDOT-modified Pt electrode for detecting the synthetic azo dye tartrazine. By modifying the electrode with two different methods, favorable lower reductive potentials, competitive sensitivities, and good repeatability and stability were achieved in all MIL-100(Fe)/PEDOT/Pt electrodes.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2024)
