Article
Chemistry, Physical
Ruchi Jha, Pratim Kumar Chattaraj
Summary: The structure, stability, and isomerization of the Be-3(-2) system inside different-sized confinement (C-60, C-70, and C-80) were investigated using CDFT based reactivity descriptors and time dynamics simulation. The study reveals that the linear Be-3(-2) system tends to transform into the more stable cyclic Be-3(-2) structure, but this tendency is lost inside confined environments. Although the linear structure becomes bent inside confinement, the complete D-3h structure cannot be achieved.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Liwen He, Wenqian Fu, Leyi Li, Yuxian Huang, Liyu Chen, Danni Wu, Lei Zhang, Tiandi Tang
Summary: The study demonstrated that Pt catalysts supported on ZSM-22 zeolites treated with citric acid showed enhanced catalytic activity in the hydroisomerization of n-dodecane, mainly due to the increased Brønsted acid sites on the treated zeolites.Pt/ZSM-22-CA-2 and Pt/ZSM-22-CA-3 exhibited similar catalytic activity and yield, with different C-12-isomers distribution, attributed to the different ratios between accessible Pt sites and B acidic sites.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Physical
Xiaosheng Huang, Fang Dong, Guodong Zhang, Zhicheng Tang
Summary: In this work, two types of confined catalysts, Pore-CeW/OMT and FW-CeW/OMT, were successfully designed for NH3-SCR process. The results showed that the FW-CeW/OMT structure could effectively prevent the migration and aggregation of dispersed nanoparticles. The citric acid pretreatment significantly enhanced the catalyst's surface acidity and catalytic activity. The framework confined FW-CeW/OMT exhibited a wide operating temperature window, good thermal stability, and strong sulfur resistance in NH3-SCR process.
JOURNAL OF CATALYSIS
(2023)
Article
Chemistry, Multidisciplinary
Ben Woods, Katherine C. Thompson, Nicolas Szita, Shu Chen, Lilia Milanesi, Salvador Tomas
Summary: In living organisms, most chemical reactions occur within lipid-membrane bound compartments, and confinement within a lipid membrane is believed to be crucial for the origin of life. Previous research has shown that confinement in the aqueous cavity of a lipid vesicle provides protection against hydrolysis, a phenomenon known as the confinement effect (C-e), which is attributed to the interaction with the lipid membrane. In this study, we demonstrate that both the size and shape of the vesicle cavity modulate the C-e, and propose a mathematical model that relates the C-e to the vesicle radius and lipid packing parameter.
Article
Environmental Sciences
Xu He, Haiwei Guo, Xiaoyao Liu, Jiaxin Wen, Gengbo Ren, Xiaodong Ma
Summary: Morphology engineering is an effective strategy for catalysis, and TiO2 nanosheet supported MnCeOx exhibits excellent catalytic activity, enhanced water resistance, and good stability.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
Article
Chemistry, Physical
Mengdan Yu, Chuanguo Cui, Natarajan Mookan, Zhiyin Xiao, Wei Zhong
Summary: In this study, two new diiron(I) complexes of ferrole or ferracyclopentadiene type were synthesized. The structures of these complexes were characterized, and their rotational isomerization was observed, leading to unique catalytic activity in the hydroboration reaction.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Engineering, Chemical
Yujing Chen, Jipeng Meng, Di Bai, Chuang Li, Xiao Chen, Changhai Liang
Summary: The performance of Pt/xFe/ZSM-23 catalysts can be controlled by adjusting the extra-framework Fe content, with the catalyst exhibiting excellent hydroisomerization performance when the Fe content is 1.98wt%. The conversion of n-C(16) and selectivity to i-C-16 can both reach over 80wt% at a reaction temperature of 310 degrees Celsius.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
Songbo He, Thomas Sjouke Kramer, Dian Sukmayanda Santosa, Andre Heeres, Hero Jan Heeres
Summary: A catalytic co-conversion strategy using glycerol in combination with other bio-based feeds for the production of bio-based aromatics was investigated, showing synergistic effects and optimal operating conditions were achieved. This study provides valuable insights for the development of optimized co-feeding strategies for BTX formation.
Article
Chemistry, Physical
Kudzaishe Caren Tome, Senliang Xi, Yuanyi Fu, Chang Lu, Ni Lu, Meili Guan, Shixue Zhou, Hao Yu
Summary: This study investigates the catalytic effect of Ni and ZrO2 nanoparticles on the hydrogen absorption and desorption properties of MgH2. The nanocomposites were prepared using high-energy ball-milling and characterized by various techniques. The homogenous dispersion of ZrO2 and Ni nanoparticles in the MgH2 matrix significantly decreases the apparent activation energy for dehydrogenation, resulting in improved hydrogenation and dehydrogenation kinetics.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Applied
Lei Miao, Zhe Hong, Xiaoxia Wang, Wenzhi Jia, Guoqing Zhao, Yanqing Huang, Zhirong Zhu
Summary: High-performance xylene isomerization catalysts were prepared by physically mixing and reasonably modifying ZSM-5. Silica deposition adjusted the pore opening size and passivated acid sites, while MoO3 loading reduced the distribution of acidic site density. Optimizing the catalyst's mixing ratio and reaction temperature further improved its synergistic catalysis, resulting in high EB conversion rate, high PX yield, and low xylene loss.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Chemistry, Physical
Lizhe Yang, Qingling Liu, Rui Han, Kaixuan Fu, Yun Su, Yanfei Zheng, Xueqian Wu, Chunfeng Song, Na Ji, Xuebin Lu, Degang Ma
Summary: A zeolite-confined PtMn bimetal catalyst was synthesized using a ligand-assisted hydrothermal method, exhibiting extraordinary catalytic activity and durability for VOCs removal, holding promising industrial prospect.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2022)
Article
Energy & Fuels
Shuai Yan, Xuan Qu, Zihong Xia, Caixia Chen, Jicheng Bi
Summary: The experimental results demonstrate that calcium as an additive has a promoting effect on cobalt, and temperature and hydrogen pressure have significant impacts on the formation of products in the catalytic hydrogasification process. A two-stage reactor scheme was proposed, successfully achieving staged hydrogenation of coal.
Article
Chemistry, Multidisciplinary
Jiaqi Zhang, Quanhui Hou, Yanbing Liu, Xinglin Yang
Summary: A novel hydrangea-like NiO@NiMoO4 composite catalyst was prepared and doped into MgH2 to address the high dehydrogenation temperature and slow kinetics of MgH2. The composite showed improved hydrogen desorption and absorption properties compared to pure MgH2. The addition of biomass charcoal further enhanced the hydrogen storage capacity.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2023)
Review
Chemistry, Multidisciplinary
Jingjing Dai, Hongbo Zhang
Summary: The confinement effect in micro/meso-porous crystalline materials plays a crucial role in catalytic reactions, providing shape selectivity and modulating the surface electron distribution of active species, thereby affecting catalytic reactivity, selectivity, and stability. This systematic review offers valuable insights for researchers aiming to design excellent porous crystalline catalysts based on the concept of confinement effect in heterogeneous catalysis.
Article
Energy & Fuels
Olga A. Kosareva, Denis N. Gerasimov, Igor A. Maslov, Irina Pigoleva, Svetlana Zaglyadova, Vadim V. Fadeev
Summary: Research shows that catalyst activity, dewaxed product yield, and quality indicators are highly sensitive to zeolite channel size. Catalysts based on EU-2 and ZSM-12 with wider channels exhibit the highest activity. Wider zeolite channels promote the reduction in aromatic hydrocarbon content of dewaxed products.
Article
Chemistry, Multidisciplinary
Kaihang Shi, Erik E. Santiso, Keith E. Gubbins
Review
Food Science & Technology
Fernando Luis Barroso da Silva, Paolo Carloni, David Cheung, Grazia Cottone, Serena Donnini, E. Allen Foegeding, Muhammad Gulzar, Jean Christophe Jacquier, Vladimir Lobaskin, Donal MacKernan, Zeynab Mohammad Hosseini Naveh, Ravi Radhakrishnan, Erik E. Santiso
ANNUAL REVIEW OF FOOD SCIENCE AND TECHNOLOGY, VOL 11
(2020)
Article
Chemistry, Physical
Haihang Wang, Priya Gopal, Silvia Picozzi, Stefano Curtarolo, Marco Buongiorno Nardelli, Jagoda Slawinska
NPJ COMPUTATIONAL MATERIALS
(2020)
Article
Biochemistry & Molecular Biology
Laalitha S. Liyanage, Jagoda Slawinska, Priya Gopal, Stefano Curtarolo, Marco Fornari, Marco Buongiorno Nardelli
Article
Engineering, Chemical
Alexander Veremyev, Laalitha Liyanage, Marco Fornari, Vladimir Boginski, Stefano Curtarolo, Sergiy Butenko, Marco Buongiorno Nardelli
Summary: Modeling and analysis of the materials universe is an emerging research area aimed at creating a map of materials using network science tools, revealing complex relationships among materials, and identifying clusters of materials with similar properties. The networks are based on the open-source materials data repository AFLOW.org, where each material is a node and connected by links if they exhibit high similarity in their Density of States (DOS) functions. Importance of similarity measure selection, basic structural properties of resulting networks, and advantages and limitations of the proposed approaches are discussed. Materials networks, similarity measures, DOS function, materials informatics, network analysis, clique are key components of this research.
Article
Chemistry, Physical
P. Montero de Hijes, K. Shi, E. G. Noya, E. E. Santiso, K. E. Gubbins, E. Sanz, C. Vega
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Kaihang Shi, Erik E. Santiso, Keith E. Gubbins
Summary: The estimation of a microscopic pressure tensor for an adsorbed thin film on a planar surface is challenging, but defining a coarse-grained tangential pressure can yield unique results. This method has potential applications in porous materials and can help understand pressure enhancement in strongly wetting systems.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Jennifer A. Clark, Erik E. Santiso
Summary: This work presents predictive combining rules within the SAFT-gamma-Mie framework by deriving them from density functional theory calculations of molecular fragments. The resulting model accounts for various effects such as ionization energies, partial charges, dipole moments, and quadrupole moments, leading to realistic cross-interaction energies without the need for experimental data. Good qualitative agreement was obtained for phase equilibria calculations of various binary mixtures, showing the potential of the proposed methodology.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Jennifer A. Clark, Pranav J. Thacker, Charles J. McGill, Jason R. Miles, Phillip R. Westmoreland, Kirill Efimenko, Jan Genzer, Erik E. Santiso
Summary: In this study, the esterification of TMCD and TPA was shown to proceed through an intramolecular acyl-transfer mechanism from the tin complex. These findings provide crucial insights into polyester synthesis and the prevention of undesirable side reactions during production.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Biographical-Item
Chemistry, Physical
Martin Schoen, Robert Evans, Keith E. Gubbins, Juergen P. Rabe, Matthias Thommes, George Jackson
Article
Polymer Science
Amulya K. Pervaje, Melissa A. Pasquinelli, Saad A. Khan, Erik E. Santiso
Summary: In this paper, a multiscale approach is presented to predict the mechanical properties of polypropylene fibers based on chemical and physical characteristics. The method relies on validation with experimental data and utilizes molecular simulations and neural network models to predict parameters for a chosen constitutive model.
Article
Chemistry, Physical
Kaihang Shi, Edward R. Smith, Erik E. Santiso, Keith E. Gubbins
Summary: This paper reviews methods for calculating the microscopic pressure tensor and establishes connections between different pressure forms for equilibrium and nonequilibrium systems. It also points out challenges in the field, including historical controversies over the definition of the microscopic pressure tensor, difficulties with many-body and long-range potentials, insufficient software and computational tools, and a lack of experimental routes to probe the pressure tensor at the nanoscale. Possible future directions are suggested.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Ishan D. Joshipura, Chung Kim Nguyen, Colette Quinn, Jiayi Yang, Daniel H. Morales, Erik Santiso, Torben Daeneke, Vi Khanh Truong, Michael D. Dickey
Summary: Metals, like gallium, can supercool even in the presence of nucleation sites. The native oxide on gallium provides a smooth interface that prevents direct contact with surfaces, promoting supercooling. Differential scanning calorimetry shows that gallium with oxide freezes at a lower temperature than without oxide. These findings have implications for applications that rely on gallium's liquid state.