Article
Chemistry, Physical
Shashwat Srivastava, Sachin P. Shet, S. Shanmuga Priya, K. Sudhakar, Muhammad Tahir
Summary: Metal organic frameworks (MOFs) are widely used in adsorption and separation due to their porous nature and high surface area. In this study, hydrogen adsorption in four copper MOFs was analyzed using molecular simulation. The results showed that PCN-60 exhibited high hydrogen uptake at both 298 K and 77 K.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Bo Han, Anutosh Chakraborty
Summary: This study focuses on using Grand Canonical Monte Carlo simulation to investigate the water adsorption behavior of functionalized MOFs. The simulation results were compared with experimental data, showing the accuracy of the simulation. The findings demonstrate the potential of GCMC simulation in designing and optimizing MOFs for heat transformation applications.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Quang K. Loi, Krittamet Phothong, Ryuto Yuasa, Toshihide Horikawa, D. D. Do
Summary: The adsorption mechanism of ethanol on graphite was comprehensively investigated using experimental measurements and computer simulation. The study highlights the unique interplay of clustering and molecular layering of ethanol. Ethanol exhibits intermediate characteristics between simple gases and water during adsorption. The mechanism of ethanol adsorption involves the formation and growth of discrete clusters, predominantly in the form of tetramers and pentamers, followed by the coalescence of growing clusters. The interplay of clustering and coalescence depends on temperature.
Article
Engineering, Chemical
Ying-Bo Wang, Xiu-Yuan Li, Xin-Feng Du, Chaozheng He, Chenxu Zhao, Wei Yang
Summary: A novel porous MOF was successfully constructed using flexible 4-(3',5'-dicarboxylphenoxy)isophthalic acid (H(4)dcpia) and In3+ ion, exhibiting high gas adsorption capacity and CH4 separation performance. GCMC simulations revealed that different interactions between the framework and gas contribute to the disparity in the adsorption process.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Chemistry, Physical
Saurabh Mishra, Nitin Luhadiya, S. I. Kundalwal
Summary: This study investigates the adsorption and desorption behavior of hydrogen on polycrystalline carbon nanotubes (PCNTs) using molecular dynamics simulations. The results reveal that PCNTs with a moderate grain size exhibit stable and high-capacity hydrogen storage at both 77K and 300K, especially when functionalized with Li adatoms.
Article
Environmental Sciences
Junying Wang, Wen Cao, Wenwen Wei, Hui Jin
Summary: Polycyclic aromatic hydrocarbons (PAHs), as widespread organic pollutants, pose significant threats to human health. Adsorption technology, with its low cost, simple design, and absence of secondary pollution, has become a main method for PAHs treatment. Solid media, particularly activated carbon, exhibit strong adsorption capacities for PAHs. In this study, the adsorption behavior of three PAHs (naphthalene, anthracene, and phenanthrene) on activated carbon was explored at the molecular level using the Grand Canonical Monte Carlo (GCMC) method. The effect of different functional groups and temperature on the adsorption isotherms and heat of adsorption of PAHs on activated carbon was evaluated. Results revealed that the carbonyl functional group had the most significant influence on PAH adsorption, while acid functional groups were more favorable than alkali functional groups. Moreover, the adsorption capacity and heat of adsorption decreased with increasing temperature, and the adsorption performance of bicyclic aromatic hydrocarbons was more affected by temperature than that of tricyclic aromatic hydrocarbons.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Engineering, Chemical
Hojatollah Moradi, Hedayat Azizpour, Mohammad Mohammadi
Summary: In this study, the adsorption behavior of propane and propylene mixture on Chabazite (CHA) zeolite was investigated using molecular dynamics simulation. The presence of Na+ and Ca2+ cations was found to affect the adsorption of propylene, while the K+ cation decreased the adsorption capacity of propylene.
Article
Polymer Science
Xiu-Yuan Li, Ying-Bo Wang, Yan Song, Dan Xiang, Chaozheng He
Summary: A new porous metal-organic framework ([Pb-5(OAc)(7)(nIm)(3)](n) (1)) has been successfully synthesized using 2-nitroimidazole ligand and Pb2+ ion, with a ribbon-shaped Pb-O structure and a 2D framework with a 1D tubular channel. The framework exhibits moderate CO2 adsorption uptake and confirmed adsorption sites due to the presence of the electronegative O atom of the nitro group and Lewis acid metal ion in the channel. Additionally, the electronic structures and luminescence properties of the framework were investigated, demonstrating an effective approach to enrich multifunctional porous Pb-MOFs.
JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS
(2021)
Article
Engineering, Chemical
Flor R. Siperstein, Carlos Avendano, Jordan J. Ortiz, Alejandro Gil-Villegas
Summary: Analytic expressions for isosteric heats of adsorption are derived for commonly used isotherm models and a two-dimensional molecular equation of state based on the SAFT-VR approach. The predicted isosteric heat of adsorption exhibits strong variations in regions where experimental data is insufficient.
Article
Chemistry, Multidisciplinary
Jinzhang Jia, Hailong Song, Peng Jia, Bin Li
Summary: Doping-modified coal samples can enhance the adsorption of CO2 effectively. The study investigated the micro-mechanism of the adsorption of different gases through the synergistic effect of N/S atomic doping and functional groups in coal. The findings provide a valuable theoretical foundation for the development of novel adsorbent materials.
ARABIAN JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Applied
Christopher Kessler, Robin Schuldt, Sebastian Emmerling, Bettina V. Lotsch, Johannes Kaestner, Joachim Gross, Niels Hansen
Summary: This study investigates the adsorption isotherms of gases in COF-LZU1 using molecular simulations and reveals the significant influence of the real structure on the adsorption properties.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Thermodynamics
Bo Han, Anutosh Chakraborty
Summary: Metal organic frameworks (MOFs) are promising materials for achieving cooling, heating, and water desalination with zero or negligible carbon footprint. This article investigates the water adsorption and desorption characteristics of different functional group-assisted MOFs in the adsorption heat transformation (A-HT) process, and evaluates their performance in terms of cooling, heating, and desalination capacities.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Chemistry, Physical
Ningru Sun, Yanjun Li, Nianxiang Qiu, Joseph S. Francisco, Shiyu Du
Summary: Hydrate Based Gas Separation (HBGS) technology is being developed as a solution for air pollution caused by flue gas. The study shows that the presence of H2S, SO2, and N2O in mixed gases can promote the formation of CO2 hydrate, and the ratio between CO2 and impurity gases can predict the gas recovery yield under different conditions.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Biochemistry & Molecular Biology
Azita Amouzad Khalili, Saeid Yeganegi
Summary: The adsorptions and separations of various gases in NUM-3a Metal-Organic Framework were studied using GCMC simulation method. Results showed that OPLS had the best accuracy for methane, while Dreiding was the best for CO2 and N2. NUM-3a exhibited higher affinity for H2S and CO2 compared to CH4, making it a promising adsorbent material for separating CO2 and H2S from methane.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Engineering, Environmental
Rafay Ahmed, Guijian Liu, Balal Yousaf, Abdul Rehman, Mehr Ahmed Mujtaba Munir, Samina Irshad, Muhammad Saqib Rashid, Ayesha Imtiyaz Cheema
Summary: Nitrogen-doped carbonaceous adsorbents with high ultra-microporous structure were successfully synthesized in this study, showing the highest CO2 adsorption value at 700 degrees C due to the synergistic effect of nitrogen, high specific surface area, and micropore volume. The heterogeneous nature of the adsorbent, along with a strong interaction between the adsorbent and adsorbate, contributed to the high CO2 uptake efficiency.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2021)
Article
Chemistry, Physical
Panpan Zhang, Xu Wang, Yangyang Yang, Haifeng Yang, Chunsheng Lu, Mingru Su, Yu Zhou, Aichun Dou, Xiaowei Li, Xiaochuan Hou, Yunjian Liu
Summary: In this study, the influence of transition metal doping on the electronic and mechanical properties and electrochemical performance of 2HMoS2/NC was investigated using Cobalt (Co) as an example. Co doping was found to effectively improve the electronic conductivity and active site areas of 2H-MoS2/NC at different positions, optimizing the adsorption and diffusion capability of potassium ions. Furthermore, the study revealed the optimal roles of different types of nitrogen atoms in kinetic adsorption, diffusion, and interfacial stability of potassium ions. These findings provide guidance for the experimental design of high rate 2H-MoS2/NC electrode materials and the optimal design of other functional composite materials.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2024)
Article
Chemistry, Physical
Zeeshan Ajmal, Mahmood Ul Haq, Shahid Zaman, M. K. Al-Muhanna, Anuj Kumar, Mohammed M. Fadhali, Siwar Ben Hadj Hassine, Muhammas Qasim, K. F. Alshammari, Ghulam Abbas Ashraf, Abdul Qadeer, Adil Murtaza, Sulaiman Al-Sulaimi, Huaqiang Zeng
Summary: This study presents a novel heterojunction structure (SrTiO3/CN-TAL10.0) for enhanced photocatalytic water splitting (PWS). The incorporation of thiophenedicarboxaldehyde (TAL) through copolymerization significantly improves the photocatalytic activity of carbon nitride (CN) while maintaining its photostability performance. The optimized composition allows efficient isolation of photoinduced charge carriers and enhanced charge transport, resulting in a remarkable increase in overall photocatalytic efficiency.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2024)
Article
Chemistry, Physical
Angela Arnosa-Prieto, Patricia Diaz-Rodriguez, Manuel A. Gonzalez-Gomez, Pelayo Garcia-Acevedo, Lisandra de Castro-Alves, Yolanda Pineiro, Jose Rivas
Summary: Macrophages can exhibit different phenotypes depending on the microenvironment and the characteristics of magnetic iron oxide nanoparticles (MNPs). This study demonstrates that the concentration and morphology of MNPs can influence the polarization of macrophages. The findings have implications for therapeutics targeting tissue regeneration and tumor progression.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2024)
Article
Chemistry, Physical
Yu Fang, Cheng-Ye Zhu, Hao-Cheng Yang, Chao Zhang, Zhi-Kang Xu
Summary: This study demonstrates the advantages of vacuum-assisted interfacial polymerization (VAIP) in fabricating polyimide nanofiltration membranes. By using vacuum filtration, aqueous solutions of PIP can be evenly distributed on different microfiltration substrates, leading to the fabrication of uniform and ultra-thin polyamide layers with excellent performance. The membranes exhibit high rejection rates and water permeance, as well as satisfactory long-term stability.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2024)
Article
Chemistry, Physical
Isaac J. Gresham, Edwin C. Johnson, Hayden Robertson, Joshua D. Willott, Grant B. Webber, Erica J. Wanless, Andrew R. J. Nelson, Stuart W. Prescott
Summary: Understanding the interactions between polymers and surfactants is crucial for optimizing commercial systems. This study tested the behavior of polymer-surfactant systems, revealing that they do not behave like polyelectrolytes in the presence of salt. Additionally, the structure of polymer-surfactant complexes under confinement differs from that of polyelectrolytes.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2024)
Article
Chemistry, Physical
Yunxiao Xie, Cui Liu, Jie Zhang, Yan Li, Bin Li, Shilin Liu
Summary: This study aimed to improve the microstructure and rheological properties of W/W Pickering emulsions by crosslinking sodium alginate at the water-water interface, thereby enhancing the activity of encapsulated probiotics in simulated gastrointestinal digestion.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2024)
Article
Chemistry, Physical
Sang Ho Lee, Yige Sun, Patrick S. Grant
Summary: This research developed an effective approach to enhance the charging rates of lithium ion batteries (LIBs) by strategically incorporating carbon nanotube (CNT) conductivity boosters into Li4Ti5O12 (LTO) electrodes. Multi-layer architectures comprising CNT-rich and CNT-free LTO electrode layers were manufactured using a layer-by-layer spray coating method to promote charge transfer kinetics of high mass loading electrodes. The best performing multi-layer was paired with a spray-coated LiFePO4 (LFP) positive electrode, resulting in attractive power performance that outperformed conventional LTO || LFP combinations.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2024)
Article
Chemistry, Physical
Jingwei Liang, Shaobin Li, Fengbo Li, Li Zhang, Yufeng Jiang, Huiyuan Ma, Kun Cheng, Liang Qing
Summary: A molybdenum-regulated self-supporting electrode material with rich vacancy defects has been successfully synthesized and shows exceptional catalytic activities and stability for electrocatalytic overall water splitting. This study provides a new perspective for the design and synthesis of non-precious metal bifunctional electrocatalysts.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2024)
Article
Chemistry, Physical
Jonas Blahnik, Jennifer Schuster, Rainer Mueller, Eva Mueller, Werner Kunz
Summary: This study investigates the relationship between the morphology of PMMA monopolymers and PMMA-PHEMA copolymers with the expected nature of surfactant-free microemulsions (SFMEs) before polymerization. It is found that previously mesostructured, surfactant-free mixtures can produce porous polymers of different morphologies, while unstructured, oil-rich regions lead to solid, transparent polymers without nanostructured morphologies. Additionally, a surfactant-based reference system shows similar phase behavior and polymer morphologies as the comparable surfactant-free system, indicating the importance of the hydrotropic behavior of HEMA in this system.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2024)
Article
Chemistry, Physical
Zheng-Fen Pu, Wen-Zhi She, Rong Sheng Li, Qiu-Lin Wen, Bi-Chao Wu, Chun-Hua Li, Jian Ling, Qiue Cao
Summary: This study synthesized two framework-isomeric covalent organic frameworks (COFs) and discovered that the light scattering signal of COFs can be used for the analytical detection of lead ions. By controlling synthesis conditions and introducing regulators, the morphology of COFs could be controlled and framework-isomeric COFs could be precisely synthesized.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2024)
Article
Chemistry, Physical
Yuchen Weng, Ying Hong, Jingyu Deng, Sicheng Cao, Li-Juan Fan
Summary: This paper reports the preparation of dynamic color-changing fluorescent polymer nanoparticles (PNPs) by constructing a fluorescence resonance energy transfer (FRET) pair. The PNPs show excellent anti-counterfeiting effects and reproducibility. The study demonstrates a promising encryption strategy that can achieve multiple outputs with simple operation.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2024)
Article
Chemistry, Physical
Guodong Liu, Zijian Wang, Jianing Wang, Hanbin Liu, Zhijian Li
Summary: This study investigates the combination of multicolor switchable polyaniline (PANI) electrode and 1-methyl-4,4'-bipyridyl iodide (MBI), which demonstrates superior optical properties in visible and near-infrared light modulation, as well as excellent electrochemical performances. This combination can be used to develop novel electrochromic devices for applications in smart packaging, smart labels, and flexible smart windows.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2024)
Article
Chemistry, Physical
Huying Yan, Yang Guo, Xingzhi Bai, Jiawei Qi, Haipeng Lu
Summary: By modifying Ti3C2Tx through heterogeneous interface engineering, optimized impedance matching is achieved, leading to enhanced electromagnetic wave absorption performance.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2024)
Article
Chemistry, Physical
Kehu Zhang, Yang Zhou, Silvia Moreno, Simona Schwarz, Susanne Boye, Brigitte Voit, Dietmar Appelhans
Summary: This article presents an advanced crosslinking strategy to fabricate clustered polymersomes using host-guest interactions. By controlling the input of crosslinker and environmental conditions, reversible aggregation and disassembly of these polymersomes can be achieved. The size and structure of these clustered polymersomes can be regulated and visualized through a fluorescent enzymatic cascade reaction.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2024)
Article
Chemistry, Physical
Junjie Xu, Weixiong Huang, Ruiling Li, Li Li, Jinjin Ma, Jiaou Qi, Haiyan Ma, Min Ruan, Lilin Lu
Summary: In this study, a potassium doped palladium catalyst was developed for acetylene hydrogenation, showing excellent catalytic performance and durability. The doping of potassium effectively weakened the adsorption of ethylene, improved ethylene selectivity, and lowered the barriers of hydrogen activation and transfer reactions.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2024)