Article
Chemistry, Applied
Christopher Kessler, Johannes Eller, Joachim Gross, Niels Hansen
Summary: A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for the calculation of adsorption equilibria in covalent organic frameworks (COFs). The results show excellent agreement between PC-SAFT DFT and GCMC simulations for adsorption isotherms in COFs, indicating the predictive power of the method in selective accumulation of longer hydrocarbons in binary mixtures.
MICROPOROUS AND MESOPOROUS MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Junqing Meng, Zihan Zhou, Jie Wang, Xin Liang, Hao Fu, Yunting Zhan, Baisheng Nie
Summary: This study investigates mainstream metal-organic frameworks (MOFs) using molecular simulation techniques to improve H2S adsorption in confined spaces. The results show that the interaction energy and isosteric heat of adsorption are important for H2S adsorption performance. The regulation of open metal sites and the pore structure of MOFs also play a role in H2S capture. This study provides design strategies for high-performing MOFs in H2S adsorption.
Article
Green & Sustainable Science & Technology
Y. R. Tao, G. H. Zhang, H. J. Xu
Summary: In this study, the adsorption and separation behaviors of several metal-organic frameworks (MOFs) for CO2 and N2 were simulated. It was found that MOF-5 had the highest saturation adsorption capacity for pure CO2, while Mg-MOF-74 showed the highest selectivity for CO2. The existence of coordinated unsaturated metal sites enhanced the CO2 adsorption capacity of MOFs.
SUSTAINABLE MATERIALS AND TECHNOLOGIES
(2022)
Article
Chemistry, Multidisciplinary
Primoz Poredos, He Shan, Chenxi Wang, Fangfang Deng, Ruzhu Wang
Summary: Sorption and radiative sky cooling technologies have the potential to provide decentralized fresh water, but continuous operational devices are needed. Current energy materials and system designs have limitations that hinder continuous AWH. By addressing these challenges, 24-hour continuous fresh water generation can be achieved.
ENERGY & ENVIRONMENTAL SCIENCE
(2022)
Article
Chemistry, Physical
Robert Stanton, Dhara J. Trivedi
Summary: Nanoporous materials like MOFs and COFs are important candidates for environmental remediation. Functionalized versions of these materials have shown improved performance in CO2 capture. This study uses computational methods to investigate the impact of amino acid functionalization on CO2 uptake metrics in three nanoporous materials.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Vitaly A. Gorbunov, Anastasiia I. Uliankina, Pavel Stishenko, Alexander Myshlyavtsev
Summary: The self-assembly of TPyB-Cu networks on MXene surface was investigated, revealing different local environments and thermal stabilities of metal-organic structures. The self-assembly offers opportunities for stabilizing and tuning catalyst properties.
APPLIED SURFACE SCIENCE
(2022)
Article
Physics, Fluids & Plasmas
Philipp Stroeker, Karsten Meier
Summary: The methodology developed by Lustig is applied to derive rigorous expressions for thermodynamic properties of fluids in the grand canonical ensemble, which are expressed by phase-space functions related to derivatives of the grand canonical potential. The derived expressions are validated by Monte Carlo simulations, providing more reliable results compared to previous literature and becoming equivalent to corresponding expressions in the canonical ensemble in the thermodynamic limit.
Article
Mechanics
Pipat Harata, Prathan Srivilai
Summary: We calculate the grand canonical partition function of a serial metallic island system using the imaginary-time path integral formalism. All electronic excitations in the lead and island electrodes are described using Grassmann numbers, and the Coulomb charging energy is represented in terms of phase fields. By using the large channel approximation, we determine the explicit phase dependence of the tunneling action. The partition function is represented as a path integral over phase fields, with a path probability given in an analytically known effective action functional. Additionally, we propose a method to calculate the average electron number and construct the quantum stability diagram of the serial island system using winding numbers.
JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT
(2022)
Article
Chemistry, Physical
Xiangyuan Deng, Yun Liao, Meng Wang, Detao Xiao
Summary: Radon is a significant factor in the development of lung cancer. This study investigates the impact of pore size on the adsorption of radon by activated carbon (AC). Both simulations and experiments demonstrated that AC with a pore size of approximately 0.55 nm exhibited improved radon adsorption performance.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Mirjam Balbisi, Reka A. Horvath, Milan Szori, Pal Jedlovszky
Summary: The adsorption of acetamide on the surface of crystalline and low density amorphous ices was investigated under tropospheric conditions. The adsorption is primarily governed by the formation of new hydrogen bonds. The adsorption monolayer exhibits remarkable stability and forms a plateau in a broad range of chemical potential values.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Reda M. Abdelhameed, Mohamed Taha, Hassan Abdel-Gawad, Bahira Hegazi
Summary: The study focused on the adsorption behavior of dimethoate insecticide by amino-functionalized aluminum-based metal-organic frameworks. Results indicated a significant impact of the amino group content in the modified materials on adsorption efficiency, with the material containing 50% amino groups showing the best performance.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Physics, Multidisciplinary
Meng-Meng Zhang, Feng Zhang, Qiang Wu, Xin Huang, Wei Yan, Chun-Mei Zhao, Wei Chen, Zhi-Hong Yang, Yun-Hui Wang, Ting-Ting Wu
Summary: Grand canonical Monte Carlo simulation (GCMCs) was used to study the hydrogen storage gravimetric density of pha-graphene at different metal densities, temperatures, and pressures. The optimal adsorbent location for Li atoms was found to be the center of the seven-membered ring of pha-graphene. Li-decorated pha-graphene exhibited a higher binding energy than the cohesive energy of Li atoms, indicating that Li can be distributed on the surface of pha-graphene without forming metal clusters. The GCMC results showed that pha-graphene has the potential to meet the US Department of Energy's standard for hydrogen storage.
Article
Chemistry, Multidisciplinary
Jelle Vekeman, Daniel Bahamon, Inmaculada Garcia Cuesta, Noelia Faginas-Lago, Jose Sanchez-Marin, Alfredo Sanchez de Meras, Lourdes F. Vega
Summary: The ideal interlayer distance for slit-shaped graphene pores was determined using Grand Canonical Monte Carlo simulations with Improved Lennard-Jones potentials, studying the adsorption behavior of methane, hydrogen and their mixtures in different graphene pore sizes. It was found that an interlayer distance of about twice the van der Waals distance of the adsorbate enhances the adsorbing ability and that graphene structures with slit-shaped pores are effective for adsorbing and separating methane under reasonable working conditions.
Article
Physics, Multidisciplinary
Tobias Dornheim
Summary: A practical analysis of the fermion sign problem in fermionic path integral Monte Carlo simulations in the grand-canonical ensemble showed that the sign problem in the GCE is more severe than in the canonical ensemble. Despite these challenges, fermionic PIMC simulations in the GCE are still feasible in many cases, providing access to important quantities for research fields such as warm dense matter, ultracold atoms, and electrons in quantum dots.
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL
(2021)
Article
Chemistry, Physical
Seyed Mohamad Moosavi, Balazs Almos Novotny, Daniele Ongari, Elias Moubarak, Mehrdad Asgari, Oezge Kadioglu, Charithea Charalambous, Andres Ortega-Guerrero, Amir H. Farmahini, Lev Sarkisov, Susana Garcia, Frank Noe, Berend Smit
Summary: A machine learning approach has been developed to accurately predict the heat capacity of materials such as zeolites, metal-organic frameworks, and covalent-organic frameworks, providing an important theoretical basis for carbon capture applications.
Article
Chemistry, Applied
Stefan Andersson, Stefan Radl, Ingeborg-Helene Svenum, Stephen A. Shevlin, Z. Xiao Guo, Shahriar Amini
Article
Chemistry, Physical
Stefan Andersso
Summary: This paper presents computational studies on the gas-phase reactions of SiO and Si2O2. The oxidation of SiO can lead to the efficient formation of silica or silicate dust particles in various environments. The reactions of SiO and the smallest SiO cluster, Si2O2, with OH radicals and H2O molecules are important factors influencing dust formation. The results suggest that the Si2O2 + OH reaction is faster than the SiO + OH reaction. The reaction of SiO + H2O is endothermic with high activation energies, while the formation of molecular complexes is more efficient. The efficiency of the Si2O2 + H2O reaction in producing Si2O3 may not be as high as previously thought, as the dissociation of H2O molecules to form OH radicals could accelerate the oxidation of SiO and Si2O2.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Anders Lervik, Ingeborg-Helene Svenum, Zhaohui Wang, Raffaela Cabriolu, Enrico Riccardi, Stefan Andersson, Titus S. van Erp
Summary: The effect of pressure and defects on the wurtzite to rock salt transition in cadmium selenide was investigated using molecular dynamics and path sampling techniques. It was found that the transition paths predominantly evolve through an intermediate 5-coordinated structure, and the presence of defects changes the transition mechanism and rate.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Applied
Lulu Wan, Gan Ye, Yuying Chang, Zhaohan Yang, Guangming Shi, Qiuli Zhang, Jin Wang
Summary: This study developed an efficient approach to upgrade the oxidative desulfurization (ODS) performance of Zr-MOFs with proton stimulation. Experimental results showed that the introduction of protons can significantly improve the ODS efficiency. This work provides a facile and efficient strategy for enhancing the ODS performance of pristine MOFs.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
Article
Chemistry, Applied
Qiqi Lu, Xiu-Zhi Wei, Qi Zhang, Xinghua Zhang, Lungang Chen, Jianguo Liu, Yubao Chen, Longlong Ma
Summary: The application of Pd-M bimetallic clusters in the selective hydrogenation reaction was investigated, and the Pd0.6Ni@S-1 catalyst was found to exhibit high selectivity in the conversion of phenylacetylene to styrene. The confinement effect of zeolite inhibited over-hydrogenation and improved the stability of the catalysts. Furthermore, the solvent properties also influenced the product distribution.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
Review
Chemistry, Applied
Bo Li, Lumin Hong, Changdi Jing, Xianyang Yue, Huabo Huang, Qianqian Jiang, Jianguo Tang
Summary: MOF materials with adjustable pore structure and polymetallic sites have been explored as electrocatalysts for OER. Bimetallic materials show higher electrocatalytic activity than monometallic materials, while carbon-coated and doped MOF catalysts exhibit stable and good OER activity. The synergistic interaction between polymetallic active sites effectively improves the intrinsic activity of MOF on OER.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
Article
Chemistry, Applied
Shichun Gu, Ruyi Wang, Junxiong Zhang, Hairong Dong, Liping Deng, Xue Wang, Yapeng He
Summary: In this study, monodispersed hollow mesoporous organosilica nanospheres with controlled core cavity and mesoporous shell were successfully synthesized. These hollow nanospheres showed a high adsorption capacity for Pb2+ in water solution and exhibited acceptable recycling and stability.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
Article
Chemistry, Applied
Lucie Havelkova, Bogdana Bashta, Michaela Vankova, Jiri Zednik, Jiri Brus, Jan Svoboda, Alice Vagenknechtova, Jan Sedlacek
Summary: An atom-economic one-step chain-growth coordination homopolymerization providing high yields of functionalized hyper-cross-linked polyacetylenes with a permanent micro/mesoporous texture and a BET area of up to 1062 m2/g is reported. The homopolymerization is highly compatible with the heteroatom groups of the monomers and allows the preparation of well-defined porous networks with a wide spectrum of univalent groups.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
Article
Chemistry, Applied
Shirui Pang, Yuxin Liu, Zhe Zhang, Yuxin Li, Chunguang Li, Zhan Shi, Shouhua Feng
Summary: This study focuses on using a functional separator to suppress the shuttle effect of soluble lithium polysulfides in Li-S batteries. It is found that the functionalized sulfonic acid group not only accelerates the conduction of lithium ions, but also repels polysulfide anions through electrostatic interactions. The performance of the batteries is significantly improved with the use of this functionalized separator.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
Article
Chemistry, Applied
Pingping Li, Lei Han, Donghun Kim, Kemal Celebi
Summary: This study presents a fast synthetic strategy for the preparation of high-quality platelike MFI crystals using a thin-wall tubular reactor. The strategy is efficient, time-saving, and can be optimized, making it applicable to the preparation and optimization of other important materials.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
Article
Chemistry, Applied
Haitao Yin, Wei Wang, Yuxin Li, Hu Wen, Shuang Chen, Nanzhe Jiang
Summary: This study presents a template-free and solid-state-like crystallisation method for the synthesis of ZSM-5 zeolite, which can be scaled-up in production. Mechanical mixing of starting material components improves the dispersion of materials, leading to ZSM-5 zeolite with high crystallinity and size uniformity.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
Article
Chemistry, Applied
Congli Li, Jiang Wang, Zhenfei Wang, Jinxiang Dong, Qi Shi
Summary: This study investigates the evolution and autoreduction behavior of Cu species in CuCl/NaY adsorbent during vacuum thermal activation. It is found that Cu species migrate from supercages to the nearby plane of the six-membered ring connecting the supercage and sod cage during vacuum activation. At 150 degrees C, vacuum autoreduction occurs, resulting in the formation of Cu+Cl- species. The results provide reference for the preparation of pi-complex adsorbents.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
Article
Chemistry, Applied
Irena Khatrin, Iman Abdullah, Alan J. Mccue, Yuni K. Krisnandi
Summary: Hierarchical porous system with two types of mesopores provides a solution to the diffusion limitation in conventional zeolites. Cobalt oxide impregnated hierarchical ZSM-5 zeolite samples with intra- and inter-crystalline mesopores were synthesized using two different strategies. The physicochemical properties of the modified catalysts were analyzed, revealing distinct features given by the two mesoporous configurations. Catalytic activity analysis showed that Co-oxide/ZSM-5 with inter-crystalline mesopores exhibited higher activity in methane partial oxidation reaction compared to Co-oxide/ZSM-5 with intra-crystalline mesopores.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
Article
Chemistry, Applied
Nataliia Reinders, Martin Durovic, Pavla Honcova, Zaneta Dohnalova, Jana Luxova, Stanislav Slang, Jhonatan Rodriguez-Pereira, Petra S. Sulcova
Summary: This study presents a new method for preparing a microporous Ni2P/C catalyst with high catalytic activity. The redox reaction and carbon matrix formation during high-temperature treatment contribute to the stability and activity of the catalyst. Experimental and analytical results suggest that the microporous structure of the composite plays a crucial role in its catalytic performance. These findings are important for practical applications of efficient hydrogen production by water electrolysis.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
Article
Chemistry, Applied
Ana Raquel Bertao, Viktoriya Ivasiv, Cristina Almeida-Aguiar, Patricia R. Correia, Antonio M. Fonseca, Manuel Banobre-Lopez, Fatima Baltazar, Isabel C. Neves
Summary: This study developed a zeolite-based delivery system (ZDS) using silver and 5-Fluorouracil as antimicrobial and antineoplastic agents. The ZDS was characterized and its antimicrobial properties were investigated, showing better antibacterial effectiveness for the ZDS containing both silver and 5-FU.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
Article
Chemistry, Applied
Naonobu Katada, Nobuki Ozawa, Etsushi Tsuji, Keigo Kanehara, Akiho Otsuka, Taiga Sakamoto, Kirari Umezawa, Hitoshi Matsubara, Satoshi Suganuma, Momoji Kubo
Summary: First principles calculations were used to investigate the pathway for methylation of benzene with methane catalyzed by MFI type zeolite-supported Co species. The strong adsorption of benzene on Co is found to lower the activation energy for methane dissociation and promote the formation of toluene precursor. The activation energy of methane dissociation is also affected by the Al-Al distance.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
Article
Chemistry, Applied
Yuan Liu, An T. Ta, Kyoung Chul Park, Shenyang Hu, Natalia B. Shustova, Simon R. Phillpot
Summary: We use density functional theory to investigate the interactions of cerium, americium, and curium cations with crown ethers. Our results demonstrate that crown ethers can capture cerium, americium, and curium ions, and modifying the crown ether structure by substituting nitrogen atoms for oxygen atoms significantly increases their binding energies with radionuclides.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
Article
Chemistry, Applied
Zhengwu Peng, Shixing Wang, Yihui Wu, Xiang Liu, Hongliang Liu, Dekun Zhang, Likang Fu
Summary: An efficient adsorbent for recovery of germanium was prepared and characterized in this study. The adsorption behavior of Ge(IV) on the adsorbent was analyzed, and the results showed that it follows pseudo-secondary kinetic model and Langmuir isotherm model. The adsorbent exhibited good anionic anti-interference ability and can still maintain high adsorption efficiency after repeated adsorption.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
