Article
Chemistry, Physical
Weikai Fan, Chaofan Liu, Chen Hu, Xiaojing Liu, Xiaodong Wang, Jiang Wu, Zixiao Yu, Peiyang Cheng, Tianshuo Yang, Qizhen Liu, Yongfeng Qi
Summary: In this study, transition metals anchored in VTe2 electrolytic water catalysts were designed and calculated based on first principles. The strong covalent bond formed between the highly electronegative Te atom and the catalytically active TM atom improved the catalytic activity and stability. The calculated results showed that Cr@VTe2 and Fe@VTe2 exhibited good catalytic activity for HER with a 60% lower overpotential than the original VTe2. Ni@VTe2 showed excellent catalytic performance for OER with a 60% lower overpotential than the original VTe2. Fe@VTe2 and Ni@VTe2 showed significant catalytic activity for ORR, surpassing the benchmark catalyst Pt. Fe@VTe2 is considered as a three-functional catalyst for HER, OER, and ORR under certain conditions. This work provides theoretical support for the practical application of cost-effective VTe2-based catalysts for water electrolysis.
APPLIED SURFACE SCIENCE
(2023)
Article
Multidisciplinary Sciences
Tiago Janela, Juergen Bajorath
Summary: Compound potency predictions play a crucial role in drug discovery, but benchmark calculations have inherent limitations. Machine learning methods and simple controls show similar performance, with narrow error margins. Intermediate potency compounds have a significant impact on potency predictions, regardless of learning, and can be accurately predicted.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Analytical
Lorena Parra, Sandra Viciano-Tudela, David Carrasco, Sandra Sendra, Jaime Lloret
Summary: The paper presents a low-cost multiparametric probe that can be deployed in coastal areas and integrated into a wireless sensor network. The probe is composed of physical sensors capable of measuring water temperature, salinity, and total suspended solids (TSS). Calibration results show no effect of temperature on the sensors and no interference of salinity in the measuring of TSS or vice versa. The calibration models for salinity and TSS show good correlation coefficients and low mean absolute errors.
Article
Multidisciplinary Sciences
Julius Knoeppel, Maximilian Moeckl, Daniel Escalera-Lopez, Kevin Stojanovski, Markus Bierling, Thomas Boehm, Simon Thiele, Matthias Rzepka, Serhiy Cherevko
Summary: Recent research shows a severe difference in the dissolution of oxygen evolution reaction catalysts in aqueous model systems and membrane electrode assemblies. The main contributors to this dissolution discrepancy are identified as the overestimated acidity in the anode catalyst layer and the stabilization of catalysts over time in real devices.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Wei Li, Shaohua Zhang, Sjoerd J. Rijpkema, Daniela A. Wilson
Summary: The surface area of anisotropic polymeric assemblies is difficult to determine using traditional techniques. In this study, a molecular probe loading method is developed to measure the surface area of anisotropic polymersomes in different shapes. The method utilizes an amphiphilic molecular probe and correlates the surface area with the loading amount of probes. By measuring the loading amount, the surface area of anisotropic polymersomes can be successfully determined. This method has the potential to assist in real-time surface area characterization and customization of functions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Materials Science, Multidisciplinary
Birute Serapiniene, Laima Gudaviciute, Skirmante Tutliene, Asta Griguceviciene, Algirdas Selskis, Jurga Juodkazyte, Rimantas Ramanauskas
Summary: Porous 3D Cu layers were electrodeposited and different electrochemically active surface area determination methods were evaluated. The results showed that double-layer capacitance measurements yield higher values compared to underpotential deposition technique for Cu 3D nanostructures.
Article
Chemistry, Multidisciplinary
Joydev Hatai, Pragati Kishore Prasad, Naama Lahav-Mankovski, Noa Oppenheimer-Low, Tamar Unger, Yael Fridmann Sirkis, Tali Dadosh, Leila Motiei, David Margulies
Summary: NTA-based fluorescent probes were developed to image His-tagged outer membrane protein C in live E. coli, with one probe designed to light up upon binding, allowing assessment of changes in His-OmpC expression levels through a simple fluorescence spectrum.
CHEMICAL COMMUNICATIONS
(2021)
Article
Mathematics, Applied
B. Benesova, M. Kampschulte, S. Schwarzacher
Summary: In this work, we investigate the existence of weak solutions for a class of coupled systems involving a highly deformable, poroelastic material in an incompressible fluid driven by the Navier-Stokes equations in two or three space dimensions. By employing a variational approach, we demonstrate the existence of such solutions. Our study focuses on the unsteady case, which requires the consideration of the Frechet-derivative of a non-convex functional and (second order in time) inertia terms in the PDE for the poroelastic solid.
NONLINEAR ANALYSIS-REAL WORLD APPLICATIONS
(2023)
Review
Chemistry, Physical
Dominika Zabiegaj, Farzaneh Hajirasouliha, Angela Duilio, Stefano Guido, Sergio Caserta, Margaritis Kostoglou, Maria Petala, Thodoris Karapantsios, Anna Trybala
Summary: Biofilm is a layer of syntrophic microorganisms sticking to each other and to the surface, with significant importance in various industrial applications and human everyday life. The effects of biofilms can be positive or negative, with wetting being one of the most important surface properties that dictate liquid spreading and penetration on biofilms. Research efforts on biofilm wetting in the space industry are crucial for future advancements.
CURRENT OPINION IN COLLOID & INTERFACE SCIENCE
(2021)
Article
Chemistry, Physical
Logan Lang, Adam Payne, Irais Valencia-Jaime, Matthieu J. Verstraete, Alejandro Bautista-Hernandez, Aldo H. Romero
Summary: The researchers conducted computational investigation on the structures and properties of nickel titanium alloys, identifying 34 stable structures and new phases. Through analysis, a new convex hull lower in energy than existing databases was discovered, along with two previously unreported phases.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
N. A. Smirnov
Summary: This paper presents an ab initio calculation approach for predicting the electron transport properties of solid-state metals under nonequilibrium heating. The approach, derived from the Boltzmann transport equation and Allen's method, provides formulas for the electrical resistivity and thermal conductivity of metals at different electron and lattice temperatures. It performs well even under equilibrium heating and considers the Fermi smearing and energy dependence of the electron-phonon spectral function. The study successfully reproduces the temperature dependencies of electrical resistivity and thermal conductivity for copper, silver, gold, and palladium, and accurately simulates the temporal evolution of gold's static electrical conductivity under nonequilibrium heating observed in recent experiments.
Article
Engineering, Chemical
Ezgi Altintas, Inci Ayranci
Summary: Cloud height refers to the height of the interface between the liquid-rich and solid-rich parts in a stirred tank with high solids concentrations. It is undesirable as it hampers mixing between the two parts, posing a significant problem for solid catalyzed reactions. The current definition of cloud height lacks the limits of two parameters, solids concentration (XV) and impeller speed (N), which greatly influence its formation. This study aimed to clarify the definition by determining the measurement point and limits of XV and N. The results obtained from a tall tank with a certain geometry showed that the measurement point should be in front of the baffle and meaningful cloud height data can be obtained when the solids volume fraction is above 2% and N is 0.32 Njs.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2023)
Article
Chemistry, Physical
Shuwen Wang, Fernando Vallejos-Burgos, Ayumi Furuse, Yasunori Yoshikawa, Hideki Tanaka, Katsumi Kaneko
Summary: The study compares Ar and N-2 adsorption isotherms of non-graphitized carbon blacks to choose the best reference material for surface area determination. Microporous carbon blacks and capillary condensation reference blacks both underestimate surface area. Surface area determination with Ar adsorption is more affected by reference carbon blacks' microporosity than with N-2 adsorption. An open repository provides optimized reference data and calculations for precise characterization of porous carbons using the SPE method.
Article
Biochemistry & Molecular Biology
Qian Liu, Dongling Wu, Tao Wang, Yao Guo
Summary: In this study, cross-linked hierarchical porous carbon material with ultra-high specific surface area was prepared via sol-gel freezing-drying and activation process. It exhibited superior specific capacitance and cycle life, making it suitable for high-performance supercapacitors.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Dentistry, Oral Surgery & Medicine
Saoirse O'Toole, Polyvios Charalambous, Ali Almatrafi, Sandeep Mukar, Sherif Elsharkawy, David Bartlett
Summary: This experiment aimed to determine the impact of toothpaste and brushing timing on early wear lesions. The results showed that neither brushing timing nor type of toothpaste had a significant effect on the outcomes, and using a low-abrasivity toothpaste or water control could result in a smoother surface.
JOURNAL OF DENTISTRY
(2021)
Review
Chemistry, Physical
Shekhar R. Kulkarni, Vijay K. Velisoju, Fernanda Tavares, Alla Dikhtiarenko, Jorge Gascon, Pedro Castano
Summary: Silicon carbide (SiC) has excellent thermal stability and conductivity, making it suitable for catalysis. This review tracks the development of SiC and evaluates its applications in catalysis.
CATALYSIS REVIEWS-SCIENCE AND ENGINEERING
(2023)
Article
Engineering, Chemical
Rongrong He, Shenzhen Cong, Donglai Peng, Yatao Zhang, Meixia Shan, Junyong Zhu, Jing Wang, Jorge Gascon
Summary: In this study, the modification of MOF filler via dopamine polymerization greatly improved the interfacial compatibility between polymer and MOF, resulting in membranes with outstanding separation performance and long-term stability.
Article
Chemistry, Physical
Thijs J. H. Vlugt
Summary: In this manuscript, a method is presented to compute the partial molar properties of fluid mixtures from single Molecular Dynamics simulations. The method uses post-processing techniques involving least squares linear regression and the Small System Method. The results show that the method is applicable to systems with any number of components and any type of intermolecular interactions.
MOLECULAR SIMULATION
(2023)
Article
Chemistry, Physical
Jose J. Delgado-Marin, Alejandra Rendon-Patino, Vijay Kumar Velisoju, Gadde Sathish Kumar, Naydu Zambrano, Magnus Rueping, Jorge Gascon, Pedro Castano, Javier Narciso, Enrique V. Ramos-Fernandez
Summary: We demonstrate that ZIFs used as catalysts for CO2 insertion suffer from irreversible degradation by leaching, leading to decreased stability and catalytic activity. Additional treatments are necessary to improve their stability.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Il Son Khan, Luis Garzon-Tovar, Toni Grell, Genrikh Shterk, Jose Cerrillo, Tuiana Shoinkhorova, Juan C. Navarro, Faisal Alahmadi, Angel Sousa, Anastasiya Bavykina, Daria Poloneeva, Mustafa Caglayan, Stephanie Terruzzi, Javier Ruiz-Martinez, Nikolay Kosinov, Valentina Colombo, Jorge Gascon
Summary: The use of metal-organic frameworks (MOFs) as precursors for heterogeneous catalysts has attracted much attention. Steaming during the controlled decomposition of MOFs leads to the formation of smaller, well-dispersed metal nanoparticles, resulting in more efficient catalysts. This study demonstrates the benefits of steam addition, including improved phase composition control and catalyst activity, for CO2 hydrogenation.
Review
Engineering, Chemical
Mahinder Ramdin, Othonas A. Moultos, Leo J. P. van den Broeke, Prasad Gonugunta, Peyman Taheri, Thijs J. H. Vlugt
Summary: Electrochemical reduction of carbon dioxide (CO2) to useful products with renewable electricity is a promising concept. However, carbonation, the formation of (bi)carbonate, is a major challenge in scaling up the process. It leads to various issues including low carbon utilization efficiencies and additional costs. In this review, the causes, consequences, and potential solutions for carbonation effect in CO2 electrolyzers are discussed, aiming to provide guidance for research in low-temperature CO2 electrolysis in alkaline media.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
H. Mert Polat, Frederick de Meyer, Celine Houriez, Othonas A. Moultos, Thijs J. H. Vlugt
Summary: We developed an open-source chemical reaction equilibrium solver in Python (CASpy) to compute the concentration of species in any reactive liquid-phase absorption system. The computed CO2 absorption isotherms and speciations showed excellent agreement with experimental data, demonstrating the accuracy and precision of our solver. However, the computed CO2 pressures were significantly underestimated due to the sensitivity of the simulations to the point charges used.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Multidisciplinary
Zaoming Wang, Aydin Ozcan, Gavin. A. Craig, Frederik Haase, Takuma Aoyama, Daria Poloneeva, Keiji Horio, Masakazu Higuchi, Ming-Shui Yao, Cara. M. Doherty, Guillaume Maurin, Kenji Urayama, Anastasiya Bavykina, Satoshi Horike, Jorge Gascon, Rocio Semino, Shuhei Furukawa
Summary: A new concept of pore-networked gels is demonstrated by trapping the solvent phase with molecular networks to achieve accessible microporosity. These gels show enhanced CO2 capacities and improved mechanical properties and low volatility, making them potentially useful in gas adsorption and separation.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Shrinjay Sharma, Marcello S. S. Rigutto, Richard Baur, Umang Agarwal, Erik Zuidema, Salvador R. G. Balestra, Sofia Calero, David Dubbeldam, Thijs J. H. Vlugt
Summary: Ideal Adsorbed Solution Theory (IAST) is a common method for modeling mixture adsorption isotherms, while the segregated version (SIAST) provides improved adsorbed loadings. We have adopted the concept of SIAST and developed the Segregated Explicit Isotherm (SEI) model which considers both size-effects of co-adsorbed molecules and surface heterogeneities. Compared to IAST and SIAST, SEI does not require an iterative scheme, resulting in faster simulations with excellent agreement with experimental data.
Review
Chemistry, Physical
Leidy Figueroa-Quintero, David Villalgordo-Hernandez, Jose J. Delgado-Marin, Javier Narciso, Vijay Kumar Velisoju, Pedro Castano, Jorge Gascon, Enrique V. Ramos-Fernandez
Summary: Metal-organic frameworks (MOFs) are porous hybrid materials with potential applications in catalysis, adsorption, drug delivery, mixed matrix membranes, and stabilization of porous liquids. While there has been considerable focus on functionalizing the inner surface of MOF crystals, methods to selectively functionalize the outer crystal surface are less developed. This article provides an overview of different types of post-synthetic modifications and their applications in various fields.
Article
Energy & Fuels
Bin Fang, Othonas A. Moultos, Tao Lu, Jiaxin Sun, Zhichao Liu, Fulong Ning, Thijs J. H. Vlugt
Summary: Hydrate dissociation is often accompanied by the formation of nanobubbles. Knowledge of the effects of nanobubbles on hydrate dissociation is essential for understanding the dynamic behavior of the hydrate phase change and improving the gas production efficiency.
Article
Chemistry, Multidisciplinary
Umair H. Bhatti, Masood S. Alivand, Francesco Barzagli, Meher Geetika Sanku, Jorge Gascon, Kathryn A. Mumford
Summary: Catalyst-facilitated amine regeneration provides an energy-efficient and economically feasible CO2 capture process. Glucose-derived carbon sphere nanocatalysts with isethionic acid functionalization were developed to optimize the CO2 desorption rate of CO2-loaded monoethanolamine solutions. The synthesized catalysts accelerated the CO2 desorption rate by up to 108% and reduced the heat duty by approximately 10.8% compared to traditional uncatalyzed regeneration. These catalysts can be separated easily, stable in cyclic uses, and suitable for industrial-scale applications. Regenerating solvents with catalysts at 86°C allows the use of low-grade industrial waste heat, enabling efficient CO2 capture facilities to be installed at various industrial sites for achieving net zero emissions by 2050.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Review
Engineering, Chemical
Faisal Alahmadi, Anastasiya Bavykina, Natalia Morlanes, Robert Schucker, Jorge Gascon
Summary: This review provides an overview of the challenges faced by the oxidative coupling of methane (OCM) and explores the use of a distributed feed policy and mixed-ionic-electronic-conducting (MIEC) membranes to enhance OCM performance. The review also discusses the chemical and mechanical stability of MIEC membranes for OCM applications.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Qingpeng Cheng, Xueli Yao, Lifeng Ou, Zhenpeng Hu, Lirong Zheng, Guanxing Li, Natalia Morlanes, Jose Luis Cerrillo, Pedro Castano, Xingang Li, Jorge Gascon, Yu Han
Summary: Researchers achieved high incorporation of nickel (Ni) catalysts into the framework of ZSM-5 zeolite using a ligand-protected synthesis method. The incorporated Ni species formed metal-oxygen pairs, promoting the dissociation of C-H bonds in methane. The catalyst exhibited higher activity and stability, inhibiting coke formation through the CHx oxidation pathway.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Rushana Khairova, Sarah Komaty, Alla Dikhtiarenko, Jose Luis Cerrillo, Sudheesh Kumar Veeranmaril, Selvedin Telalovic, Antonio Aguilar Tapia, Jean-Louis Hazemann, Javier Ruiz-Martinez, Jorge Gascon
Summary: Encapsulating metal in zeolitic materials through one-pot hydrothermal synthesis is an attractive technique to prepare zeolites with high metal dispersion. This study introduces the use of metallosiloxanes as an alternative metal precursor and demonstrates their effectiveness in achieving quantitative metal loading and high dispersion. Fe-MFI zeolites obtained through this method exhibit high catalytic activity and good tolerance in the NH3-mediated SCR of NOx.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)