Article
Chemistry, Multidisciplinary
Manuel R. Uhlig, Ricardo Garcia
Summary: The research found that the hydration layer structure of capillary condensation phenomenon at the nanoscale is independent of the water volume for crystalline surfaces.
Article
Nanoscience & Nanotechnology
Binyu Zhao, Youquan Jia, Yi Xu, Elmar Bonaccurso, Xu Deng, Guenter K. Auernhammer, Longquan Chen
Summary: Researchers have investigated the microscopic wetting phenomena of water on nonwetting nanoporous surfaces, characterizing the nanoscopic morphology and effective stiffness of liquid-air interfaces inside nanopores. They found that the nanomenisci exhibit apparent elastic deformation and size-dependent effective stiffness, and correlated these properties with the wetting behavior of water droplets on structured surfaces.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Multidisciplinary
Tianmao Lai, Ting Zhu, Yuguo Chen, Mingli Guo
Summary: The research investigates the influence of relative humidity on adhesion forces at silica/silica and silica/graphene interfaces, revealing different behaviors at different RH levels. The results help further understand the mechanisms and behaviors of adhesion forces and promote anti-adhesion design for small-scale silicon-based structures.
Article
Chemistry, Multidisciplinary
Kosuke Kikuchi, Tatsuya Fukuyama, Takayuki Uchihashi, Tadaomi Furuta, Yusuke T. Maeda, Takafumi Ueno
Summary: The dynamic process of protein assembly is essential for highly ordered structures in biological systems. This study shows the control of the 2D assembly pattern of protein needles by regulating their tip-to-tip interactions. The findings provide a new strategy for constructing supramolecular protein architectures.
Article
Chemistry, Multidisciplinary
Shihao Tian, Xudong Chen, Quanzi Yuan
Summary: Soluble tips can transform into curved tips when partially submerged in liquid, which has been used in advanced tip manufacturing. However, observing the dissolution process and understanding the mechanisms at the nanoscale is challenging. Molecular dynamics simulations were conducted to investigate the dissolution process of a meniscus-adherent nanotip. The optimized shape of the tip was determined, which can be used as a termination criterion in practical applications. Additionally, the shape of the optimized tip was well-fitted to a double-Boltzmann function, with the upper Boltzmann curve influenced by the competition between chemical potential and intermolecular forces, and the lower Boltzmann curve controlled by the chemical potential. The parameters of the double-Boltzmann function were strongly correlated with the initial configuration and dissolubility of the nanotip. A shape factor, xi, was proposed to characterize the sharpness of optimized tips, which exhibit better capability in shielding the capillary effect compared to common tips. These findings provide insights into the dissolution process of meniscus-adherent nanotips and offer theoretical support for nano-instrument manufacturing.
Article
Biochemistry & Molecular Biology
Maria Csilla Csanyi, Pal Salamon, Timea Feller, Tamas Bozo, Jolan Harsfalvi, Miklos S. Z. Kellermayer
Summary: The von Willebrand factor (VWF) is a multimeric glycoprotein that mediates platelet function at high shear. The shear-induced structural transitions of VWF have been studied through high-resolution quantitative analysis of gradually extended VWF. The structural hierarchy uncovered provides a spatial control mechanism for the complex functions of VWF.
Article
Chemistry, Physical
Bruna B. S. Souza, Thiago C. Lourenco, Barbara B. Gerbelli, Pedro L. Oseliero Filho, Cristiano L. P. Oliveira, Antonio Miranda, Emerson R. da Silva
Summary: The compaction of long DNA strands into confined spaces is essential for the emergence of complex life forms. This study investigated the structure of complexes formed between DNA and histones or protamines using a range of biophysical methods. The results showed that protamines form highly compact structures that hinder access to the spaces between bases, while histone-based complexes have larger separations between strands and allow access to guest molecules. These findings enhance our understanding of DNA condensation mediated by these nucleoproteins and have implications for optimizing gene vehicles based on these nano assemblies.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Beatrice Fickel, Niels Postulka, Maximilian Hartmann, Dirk M. Gruending, Maximilian Nau, Tobias Meckel, Markus Biesalski
Summary: By investigating meniscus shapes and capillary rise heights in modified glass capillaries, we are able to control capillary rise by balancing the centrifugal and volumetric forces. This system provides precise control over the propagation speed of the three-phase contact line, making it useful for studying wetting phenomena on surfaces that dynamically change upon fluid contact.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2021)
Article
Nanoscience & Nanotechnology
Keivan Asadi, Junghoon Yeom, Hanna Cho
Summary: Investigating internal resonance (IR) mechanisms in micro/nanoresonators reveals that intermodal coupling between second and third flexural modes in asymmetric structures provides an optimal condition for strong IR, with high energy transfer to the resonated mode. This study introduces design strategies that can be easily integrated into typical micro/nanoelectromechanical systems, offering potential for paradigm-shifting applications in micro/nanosystems.
MICROSYSTEMS & NANOENGINEERING
(2021)
Article
Chemistry, Multidisciplinary
Jaekyoung Kim, Yerin Ryu, Chi Hyung Kim, Seong Gil Heo, Kee-Youn Yoo, Hyunsik Yoon
Summary: This study proposes a simple method to obtain micro-hyperbola structures through wetting a photocurable viscous liquid around micropillars, demonstrating robust omniphobicity. The formation of hyperbola structures depends on the spacing ratio between micropillars, and the formation mechanism can be explained with a simple model.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Physics, Multidisciplinary
Simone Benaglia, Manuel R. Uhlig, Jose Hernandez-Munoz, Enrique Chacon, Pedro Tarazona, Ricardo Garcia
Summary: This study demonstrates that the generation of 3D maps is dependent on the polarization of the tip, with differently charged tips revealing different density distributions. Experimental data reproduce key findings of the theory.
PHYSICAL REVIEW LETTERS
(2021)
Editorial Material
Multidisciplinary Sciences
Telmo O. Paiva, Albertus Viljoen, Yves F. Dufrene
Summary: Advancements in atomic force microscopy (AFM) techniques and methodologies in microbiology have enhanced our understanding of microbial cell surfaces. Recent studies have shown that AFM imaging of cells and membranes at or near molecular resolution enables detailed visualization of membrane-drug interactions.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Chen Xiao, Liang Peng, Cyrian Leriche, Feng-Chun Hsia, Bart Weber, Steve Franklin
Summary: In this work, the interfacial capillary adhesion and its influence on the friction response of rough polycrystalline diamond (PCD) surfaces were quantified. It was found that the increased friction force on electrochemically-corroded PCD surfaces was mainly attributed to the enhanced capillary adhesion at the contact interface due to increased surface hydrophilicity and environmental humidity.
Article
Biochemistry & Molecular Biology
Bhaskar Dasgupta, Osamu Miyashita, Takayuki Uchihashi, Florence Tama
Summary: This study reconstructed 3D models of ClpB from HS-AFM images in different conformational classes, describing the relative domain arrangement in different types of ClpB oligomeric conformations observed by HS-AFM experiments. The study highlighted the slippage of the monomeric components around the seam.
FRONTIERS IN MOLECULAR BIOSCIENCES
(2021)
Article
Chemistry, Multidisciplinary
Donglin Li, Luye Sun, Yuanqi Ding, Mengxi Liu, Lei Xie, Yinfu Liu, Lina Shang, Yangfan Wu, Hui-Jun Jiang, Lifeng Chi, Xiaohui Qiu, Wei Xu
Summary: This study focuses on the role of water molecules in driving chiral separation on the surface when RNA base uracil selfassembles into homochiral structures upon water exposure. The findings provide insights into the general role of water molecules in the origin of homochirality in living systems, with implications for other biologically relevant molecules such as amino acids and sugars.
Article
Thermodynamics
Daniele Ongari, Leopold Talirz, Kevin Maik Jablonka, Daniel W. Siderius, Berend Smit
Summary: Porous metal-organic frameworks have great potential in gas separation and storage applications. However, the lack of a connection between gas adsorption experiment databases and atomic crystal structure databases hinders the validation of molecular simulations in these materials. This study aims to establish this connection by linking the gas adsorption isotherms of metal-organic frameworks to their corresponding crystal structures. By comparing experimental pore volumes with computed geometrical pore volumes, it was found that only about 35% of the cases showed acceptable agreement. The subset of isotherms measured in this study can be used as a reference data set for future computational studies.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2022)
Article
Chemistry, Multidisciplinary
Kevin Maik Jablonka, Luc Patiny, Berend Smit
Summary: Infrared spectroscopy is a crucial technique in both theoretical and applied chemistry education, providing insights into molecular structures and electronic effects.
JOURNAL OF CHEMICAL EDUCATION
(2022)
Article
Chemistry, Physical
Alicia Lund, G. Manohara, Ah-Young Song, Kevin Maik Jablonka, Christopher P. Ireland, Li Anne Cheah, Berend Smit, Susana Garcia, Jeffrey A. Reimer
Summary: This study investigates the characterization of Mg-Al mixed metal oxides for CO2 capture and provides new insights into the mechanism of CO2 adsorption at 200 degrees C.
CHEMISTRY OF MATERIALS
(2022)
Article
Engineering, Environmental
John Young, Fergus Mcilwaine, Berend Smit, Susana Garcia, Mijndert van der Spek
Summary: Direct air capture using solid adsorbents is crucial for achieving net zero greenhouse gas emissions. Current research mainly focuses on developing new adsorbents, but there is a disconnect between adsorbent design and process performance. This study demonstrates that while CO2 capacity is important for a steam-assisted TVSA process, it does not significantly impact the performance of an amine-functionalised adsorbent in a temperature vacuum swing adsorption process. Factors such as adsorption kinetics, density, and thermal conductivity play a more critical role in energy efficiency and cost reduction. The findings provide guidance for scientists and engineers in improving adsorbent design and intensified DAC processes.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Chemical
Susana Garcia, Berend Smit
Summary: Decarbonisation from various industrial and power emission sectors calls for optimized capture technologies that can be integrated into diverse applications as a CO2 feedstock. Advanced tailored sorbent-based technologies offer higher capture capacities and lower energy penalties, accelerating the discovery, development, and deployment of novel materials. The PrISMa project addresses this challenge through coordinated efforts between experimentalists, theoreticians, and process engineers, providing optimally tuned carbon capture solutions for local sources and sinks. This article highlights recent results obtained with the PrISMa platform.
CHEMIE INGENIEUR TECHNIK
(2023)
Article
Multidisciplinary Sciences
Kevin Maik Jablonka, Charithea Charalambous, Eva Sanchez Fernandez, Georg Wiechers, Juliana Monteiro, Peter Moser, Berend Smit, Susana Garcia
Summary: To understand the impact of intermittent operation of a power plant using amine-based carbon capture processes, stress tests were conducted on a plant operating with a mixture of two amines. A machine learning model was developed to forecast emissions and model the impact of interventions. The findings suggest the need for reconsidering mitigation strategies for capture plants using a mixture of amines, as certain interventions have opposite effects on the emissions of solvent components.
Article
Chemistry, Multidisciplinary
Beatriz Mourino, Kevin Maik Jablonka, Andres Ortega-Guerrero, Berend Smit
Summary: Covalent organic frameworks (COFs) are promising organic-based photocatalysts with attractive optoelectronic properties. The CURATED COFs database, which contains experimental COFs, has been largely unexplored for photocatalysis. In this study, a screening process using DFT-based descriptors assesses the cost-effective visible light absorption, thermodynamic feasibility, charge separation, and charge-carrier mobility of COFs. 13 COFs are identified as potential candidates for water splitting, and materials (N-x-COF (x = 0-3)) reported as candidates for hydrogen evolution reaction are also highlighted. Overall, this strategy directs future research towards a selective group of COFs and provides valuable insights for structural design in achieving desired photocatalytic processes.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Patrick Gaeumann, Thomas Rohrbach, Luca Artiglia, Daniele Ongari, Berend Smit, Jeroen A. van Bokhoven, Marco Ranocchiari
Summary: The tandem HF-AC reaction is a highly efficient method for the synthesis of industrially relevant products. Adding Zn-MOF-74 to the cobalt-catalyzed hydroformylation reaction enables tandem HF-AC under milder conditions compared to the aldox process. The addition of Zn-MOF-74 significantly enhances the yield of aldol condensation products.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Engineering, Chemical
Elias Moubarak, Seyed Mohamad Moosavi, Charithea Charalambous, Susana Garcia, Berend Smit
Summary: To evaluate the performance of materials for carbon capture, pure component isotherms are used to predict mixture isotherms. Molecular simulations are also used for screening materials. An efficient workflow for sampling pure component isotherms was developed and tested on metal-organic frameworks, proving its reliability. The use of ideal adsorbed solution theory (IAST) is shown to accurately predict CO2 and N2 mixture isotherms, making it a suitable technique for bridging the gap between adsorption data and process modeling.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Joel E. Schmidt, Berend Smit, Cong-Yan Chen, Dan Xie, Theo L. M. Maesen
Summary: The need to reduce the lifecycle greenhouse gas emissions of fuels and lubricants has increased attention on hydroisomerization processes. By recognizing the individual alkane hydrocracking pathways, changes to the alkane hydroisomerization and hydrocracking networks can be determined based on catalyst pore topology. Spacious pores allow access to both kinetically favored and thermodynamically favored hydrocracking pathways, while narrower pores enhance isomerization by slowing down access to certain pathways and limiting hydrocracking to specific isomers.
Article
Chemistry, Multidisciplinary
Kevin Maik Jablonka, Andrew S. Rosen, Aditi S. Krishnapriyan, Berend Smit
Summary: Digital reticular chemistry is becoming a crucial aspect of modern chemistry, but there is a need for a common ecosystem to prevent it from being subjective. This article introduces the fundamentals of such an ecosystem and highlights its significance through common pitfalls.
ACS CENTRAL SCIENCE
(2023)
Article
Computer Science, Artificial Intelligence
Yeonghun Kang, Hyunsoo Park, Berend Smit, Jihan Kim
Summary: Metal-organic frameworks (MOFs) are crystalline porous materials with tunable building blocks. Machine learning approach can explore the vast chemical space of MOFs by predicting their properties. MOFTransformer, a pre-trained multi-modal transformer, achieves state-of-the-art results for property prediction and provides chemical insights through feature analysis.
NATURE MACHINE INTELLIGENCE
(2023)
Article
Materials Science, Biomaterials
Xiaoli Liu, Nency Patricio Domingues, Emad Oveisi, Clara Coll-Satue, Michelle Maria Theresia Jansman, Berend Smit, Leticia Hosta-Rigau
Summary: Blood transfusions are crucial for patients with acute trauma, undergoing surgery, chemotherapy or severe blood disorders. The use of nanomaterials with enzyme-like properties, particularly gold-based metallic nanoparticles, shows promise in creating novel Hemoglobin-Based Oxygen Carriers (HBOCs) with antioxidant protection. By incorporating gold-based nanozymes into a type of Hb-loaded metal-organic framework nanocarrier, the study demonstrates their ability to catalytically deplete reactive oxygen species (ROS) and reduce methemoglobin content.
BIOMATERIALS SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali, Shruti Badhwar, Joshua D. Bocarsly, Andres M. Bran, Stefan Bringuier, L. Catherine Brinson, Kamal Choudhary, Defne Circi, Sam Cox, Wibe A. de Jong, Matthew L. Evans, Nicolas Gastellu, Jerome Genzling, Maria Victoria Gil, Ankur K. Gupta, Zhi Hong, Alishba Imran, Sabine Kruschwitz, Anne Labarre, Jakub Lala, Tao Liu, Steven Ma, Sauradeep Majumdar, Garrett W. Merz, Nicolas Moitessier, Elias Moubarak, Beatriz Mourino, Brenden Pelkie, Michael Pieler, Mayk Caldas Ramos, Bojana Rankovic, Samuel G. Rodriques, Jacob N. Sanders, Philippe Schwaller, Marcus Schwarting, Jiale Shi, Berend Smit, Ben E. Smith, Joren Van Herck, Christoph Voelker, Logan Ward, Sean Warren, Benjamin Weiser, Sylvester Zhang, Xiaoqi Zhang, Ghezal Ahmad Zia, Aristana Scourtas, K. J. Schmidt, Ian Foster, Andrew D. White, Ben Blaiszik
Summary: This article presents a hackathon focused on exploring the diverse applications of large language models (LLMs) in molecular and materials science. Participants used LLMs for various applications and generated working prototypes, showcasing the profound impact of LLMs on the future of the fields and their potential benefits across scientific disciplines.
Article
Computer Science, Artificial Intelligence
Mario Krenn, Qianxiang Ai, Senja Barthel, Nessa Carson, Angelo Frei, Nathan C. Frey, Pascal Friederich, Theophile Gaudin, Alberto Alexander Gayle, Kevin Maik Jablonka, Rafael F. Lameiro, Dominik Lemm, Alston Lo, Seyed Mohamad Moosavi, Jose Manuel Napoles-Duarte, AkshatKumar Nigam, Robert Pollice, Kohulan Rajan, Ulrich Schatzschneider, Philippe Schwaller, Marta Skreta, Berend Smit, Felix Strieth-Kalthoff, Chong Sun, Gary Tom, Guido Falk von Rudorff, Andrew Wang, Andrew D. White, Adamo Young, Rose Yu, Alan Aspuru-Guzik
Summary: Artificial intelligence and machine learning have gained popularity in the field of chemistry and materials science, requiring a fluent chemical language. The traditional molecular string representation, SMILES, has limitations, but the introduction of SELFIES in 2020 has solved these issues and enabled new applications in chemistry. Looking ahead, 16 future projects for robust molecular representations are proposed.
