Article
Nanoscience & Nanotechnology
Naoki Tarutani, Ryo Uesugi, Kensuke Uemura, Kiyofumi Katagiri, Kei Inumaru, Yukikazu Takeoka
Summary: In this study, bilayer colloidal amorphous arrays were prepared through electrophoretic deposition (EPD), allowing precise tuning of chromaticity. The systematic investigation of EPD conditions and electrochemical reactions contributed to the synthesis of well-colored films. These findings bring structurally colored materials closer to practical industrial use.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Linda Feuerstein, Carl Georg Biermann, Zuyao Xiao, Christian Holm, Juliane Simmchen
Summary: The study expands the range of suitable reactions for micromotors by exploring galvanic exchange processes, resulting in a highly efficient new type of active motility. An electrokinetic model is proposed to better understand the underlying processes involved in micromotor propulsion.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Review
Chemistry, Multidisciplinary
Stipe Lukin, Luzia S. Germann, Tomislav Friscic, Ivan Halasz
Summary: In the past two decades, mechanochemistry has experienced rapid development and has been applied to various areas of chemical and materials synthesis. The recent introduction of real-time in situ monitoring techniques has revolutionized the study of mechanochemical reactions, leading to significant advancements in understanding reaction mechanisms and identifying new molecules and materials that were previously unknown.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Engineering, Marine
Nastia Degiuli, Ivana Martic, Andrea Farkas, Marta Pedisic Buca, Roko Dejhalla, Carlo Giorgio Grlj
Summary: This study presents extensive experimental research on the resistance and propulsion characteristics of a Japan Bulk Carrier in off-design conditions. Tests were conducted on a ship model at a scale of 40.264 for three loading conditions, including resistance, open water, and self-propulsion tests. Four extrapolation methods were used to predict the full-scale ship's resistance and propulsion characteristics based on model-scale experiments. The differences between the results obtained from different extrapolation methods and the impact of loading conditions on ship resistance and propulsion characteristics are discussed. This study provides a benchmark database for validating Computational Fluid Dynamics simulations.
Review
Materials Science, Multidisciplinary
Xiaoyu Zhang, Dongping Xue, Su Jiang, Huicong Xia, Yanlin Yang, Wenfu Yan, Jinsong Hu, Jianan Zhang
Summary: The review systematically summarizes the confined synthetic strategies of MOF-derived carbon-based electrocatalysts with multi-sized active centers, as well as their impact on the interactions of ORR and CO2RR intermediates, catalytic durability, and activity. It also discusses the remaining challenges and emerging research topics for future exploration, aiming to guide the rational confinement concept and optimize performances of these electrocatalysts through confinement engineering.
Review
Chemistry, Physical
Victor Fung, Michael Janik, Steven Crossley, Ya-Huei Cathy Chin, Aditya Savara
Summary: Metal oxides have diverse adsorption site types on their complex surfaces, enabling catalytic transformations of organic molecules through various routes. This Perspective updates recent advances and future directions for organic reactions on metal oxide catalyst surfaces, particularly focusing on C-H activation of alkanes and C-C bond formation with organic oxygenate reactants. Molecular scale details, active site structures, energetic descriptors, and contemporary ideas for low activation energies are emphasized. This progress is enabled by specialized experiments and advanced electronic structure calculations.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Xiaoxia Liu, Yong Wang, Liying Wang, Wenjun Chen, Xing Ma
Summary: This study reports a method using metal-organic frameworks as protective shells to preserve the enzymatic activity and propulsion capability of enzyme-driven micro/nanomotors under various harsh conditions. The findings demonstrate the potential of enzyme-driven nanomotors in biomedical applications and provide new possibilities for their practical use.
Article
Materials Science, Multidisciplinary
Ashish Kumar Shukla, Satyapriya Bhandari, Krishna Kanti Dey
Summary: The fabrication of a polymer based bifunctional motor with catalytic palladium nanoparticles (Pd NPs) and luminescent zinc quinolate inorganic complex (Zn-QC) is reported, demonstrating buoyancy driven self-propulsion in aqueous hydrogen peroxide solution and easy tracking through luminescence under UV light. The propulsion speed and luminescence of the motor are correlated with solution viscosity and local concentration of macromolecules, making it an excellent probe for monitoring bacterial concentration and characterizing spatio-temporal density and viscosity profiles in inhomogeneous solutions and particle assemblies. The scalable motor offers a convenient platform for using self-powered catalytic motors to gain comprehensive insights into the rheology and density profiles of complex crowded systems like the cytosol.
MATERIALS TODAY COMMUNICATIONS
(2021)
Review
Chemistry, Inorganic & Nuclear
Donghyun Jeong, Joan Selverstone Valentine, Jaeheung Cho
Summary: Metalloenzymes use transition metal ions as co-factors to bind with dioxygen, allowing it to be used in various biological processes. Metal-peroxo species have been proposed as key intermediates, and synthetic model chemistry has helped understand their mechanisms. This review focuses on nonheme first-row transition metal peroxo complexes with their physicochemical characterization, structural information, and chemical reactivities relevant to biological systems.
COORDINATION CHEMISTRY REVIEWS
(2023)
Article
Engineering, Chemical
Dong-Hyun Kim, Jong-Chun Park, Gyu-Mok Jeon, Myung-Soo Shin
Summary: This study evaluated the efficiency of PBCF installed on a bulk carrier through CFD simulation, including resistance, POW, and self-propulsion tests. The simulation results indicated that the installation of PBCF had a certain impact on the self-propulsive coefficient and brake horsepower.
Review
Biochemistry & Molecular Biology
Kevin W. Kelley, Sergiu P. Pasca
Summary: The construction of the human nervous system is a complex and regulated process. Recent advancements in genomics and stem cell-based tissue modeling have allowed for a better understanding of human neural development and dysfunction in neuropsychiatric disease.
Article
Environmental Sciences
Benjamin Jacob, Emil Stanev
Summary: The study analyzed the hydrodynamic response to morphodynamic changes in the coastal areas of the German Bight via numerical experiments. The results showed continuous migration of tidal channels, complex changes in tidal flat depths, and sensitivity of tidal asymmetry and salinity to bathymetric changes.
FRONTIERS IN MARINE SCIENCE
(2021)
Article
Chemistry, Physical
Colleen Jackson, Xiaoqian Lin, Pieter B. J. Levecque, Anthony R. J. Kucernak
Summary: The study demonstrates a disconnect between in situ and ex situ measurements of electrocatalyst performance, highlighting the underutilization of MEA catalyst layers due to poor water transport. Improved water removal in the FE system results in significantly higher current densities compared to MEAs.
Article
Psychology, Multidisciplinary
Tobias Regner
Summary: Our experimental design manipulated image concerns in a dictator/trust game to analyze the impact of moral emotions on pro-social behavior. The disposition to guilt explains giving in the baseline, while the disposition to shame is correlated to giving in public choices.
FRONTIERS IN PSYCHOLOGY
(2021)
Article
Business
Jean Boisvert, George Christodoulides, M. Sajid Khan
Summary: This study investigates the key determinants, mediators, and consequences of masstige brands as they impact the willingness to pay a premium price. Based on a sample of 1249 U.S. respondents, the findings reveal that ideal self-congruence, brand tribalism, inconspicuousness, and brand engagement are key determinants of willingness to pay a premium price through the mediating effect of brand equity and brand happiness. This study contributes to the literature by enhancing our understanding of the factors underlying masstige consumption and discussing theoretical and managerial implications, limitations, and future research directions.
JOURNAL OF BUSINESS RESEARCH
(2023)
Article
Computer Science, Interdisciplinary Applications
Ingo Tischler, Florian Weik, Robert Kaufmann, Michael Kuron, Rudolf Weeber, Christian Holm
Summary: We introduce a scheme to simulate the spatial and temporal evolution of the densities of charged species, taking into account diffusion, thermal fluctuations, coupling to a carrier fluid, and chemical reactions. This method can be applied to coarse-grained catalysis problems as well as other multi-scale problems.
JOURNAL OF COMPUTATIONAL SCIENCE
(2022)
Article
Biochemistry & Molecular Biology
Mariano E. Brito, Sofia E. Mikhtaniuk, Igor M. Neelov, Oleg V. Borisov, Christian Holm
Summary: The design of nanoassemblies can be achieved by adjusting the strength of hydrophobic interactions in block copolymers. These supramolecular aggregates have attracted attention in drug delivery and imaging due to their tunable properties and scalable production. In this study, we investigated the micellization process of linear-dendritic block copolymers to understand the effect of branching on micellar properties. We found that excluded volume interactions strongly influence the aggregation and charge of micelles at higher degrees of branching and for shorter polymer chains.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Oleg V. V. Shavykin, Sofia E. E. Mikhtaniuk, Emil I. I. Fatullaev, Igor M. M. Neelov, Frans A. M. Leermakers, Mariano E. E. Brito, Christian Holm, Oleg V. V. Borisov, Anatoly A. A. Darinskii
Summary: In this article, the micellization of hybrid molecules consisting of one polylysine dendron with charged end groups and several linear hydrophobic tails attached to its root was studied using the numerical self-consistent field method of Scheutjens-Fleer. The focus was on the formation of spherical micelles and the determination of the parameters for their appearance. The relationship between the size and structure of spherical micelles and the length and number of hydrophobic tails, as well as the number of dendron generations, was established. The relationship between the structure of hybrid molecules and the electrostatic properties of the resulting micelles was also investigated.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
Le Qiao, Kai Szuttor, Christian Holm, Gary W. Slater
Summary: We propose a new concept for separating DNA molecules based on their contour length, using a combination of nanofluidic ratchet, nanopore translocation, and pulsed fields. Through simulations, we demonstrate that pulsed field sequences can selectively translocate short chains, effectively transforming the nanopore process into a low pass molecular filter. Asymmetric pulses are also shown to enhance device efficiency. This process can be performed with multiple pores in parallel and integrated into nanopore sequencing devices, increasing its potential utility.
Article
Chemistry, Physical
Patrick Kreissl, Christian Holm, Rudolf Weeber
Summary: Magnetic nanoparticles couple to polymeric environments through various mechanisms, including van der Waals, steric, hydrodynamic, and electrostatic forces. This leads to interesting effects and potential applications, although the details of the coupling are often unknown. Previous work has shown that hydrodynamic coupling alone can explain observed trends in magnetic AC susceptibility spectra for spherical particles. Now, this publication focuses on the interplay of steric and hydrodynamic interactions in non-spherical particles and their coupling to a polymer suspension.
Article
Chemistry, Physical
Simon Gravelle, David Beyer, Mariano Brito, Alexander Schlaich, Christian Holm
Summary: NMR relaxometry is a powerful experimental approach for studying dynamic processes in soft matter systems. All-atom simulations provide detailed insights but are limited in modeling long polymer chains or hydrogels, while coarse-graining can overcome this limitation but sacrifices atomistic details. This study investigates the dipolar relaxation rates of a PEG-H2O mixture at both all-atom and coarse-grained levels, revealing that the coarse-grained results exhibit similar trends but with a systematic offset due to the absence of intramonomer component and imprecise positioning of spin carriers. The offset can be corrected by reconstructing atomistic details from the coarse-grained trajectories.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Multidisciplinary
Simon Gravelle, Sabina Haber-Pohlmeier, Carlos Mattea, Siegfried Stapf, Christian Holm, Alexander Schlaich
Summary: Through nuclear magnetic relaxation dispersion measurements, we explore the dynamic properties of water within salt crusts, specifically sodium chloride (NaCl) and sodium sulfate (Na2SO4). Our findings indicate that sodium sulfate salt crusts exhibit a higher frequency-dependent relaxation time T (1) than sodium chloride salt crusts. Molecular dynamics simulations further demonstrate that pore size and salt concentration significantly affect the value of T (1). These simulations shed light on the interplay between ion adsorption, water structure near the interface, and dispersion of T (1) at low frequency, which can be attributed to adsorption-desorption events.
Article
Chemistry, Multidisciplinary
Samuel Tovey, Fabian Zills, Francisco Torres-Herrador, Christoph Lohrmann, Marco Brueckner, Christian Holm
Summary: This article introduces a post-processing tool called MDSuite, which is developed in Python and combines state-of-the-art computing technologies such as TensorFlow with modern data management tools like HDF5 and SQL. It provides a fast, scalable, and accurate data processing engine for particle simulations. The software currently offers 17 calculators for the computation of various properties, and it also supports the rapid implementation of new calculators or file-readers. The Python front-end provides a familiar interface for many users in the scientific community and has a mild learning curve for the inexperienced.
JOURNAL OF CHEMINFORMATICS
(2023)
Article
Chemistry, Physical
Alexander Schlaich, Sandeep Tyagi, Stefan Kesselheim, Marcello Sega, Christian Holm
Summary: The DLVO theory is a landmark in colloidal particle modeling, and can be used to solve the interaction problem between charged colloids. Our numerical results match the analytical predictions and provide a reinterpretation of previous molecular dynamics simulations.
EUROPEAN PHYSICAL JOURNAL E
(2023)
Article
Chemistry, Physical
David Beyer, Christian Holm
Summary: We propose a Monte-Carlo method for simulating a polymeric phase with a weak polyelectrolyte coupled to a reservoir with fixed pH, salt concentration, and total concentration of a weak polyprotic acid. The method extends the grand-reaction method by Landsgesell et al. [Macromolecules 53, 3007-3020 (2020)], enabling simulations of polyelectrolyte systems coupled to more complex reservoirs. We also generalize the chemical potential tuning algorithm of Miles et al. [Phys. Rev. E 105, 045311 (2022)] to set the input parameters for the desired reservoir composition.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Multidisciplinary
Jie Yang, Svyatoslav Kondrat, Cheng Lian, Honglai Liu, Alexander Schlaich, Christian Holm
Summary: In this study, the influence of solvent on the structure and ionic screening of electrolytes under slit confinement and in contact with a reservoir was investigated using classical density functional theory. It was found that spatially resolving solvent molecules is essential for understanding the ion structure, excess ion adsorption, and pressure exerted on the walls. While there were only moderate differences observed in the pressure oscillations and decay lengths based on the ion diameter and Debye length, the crossover to the hard-core-dominated regime depended sensitively on the relative permittivity, ion concentration, and other factors.
PHYSICAL REVIEW LETTERS
(2023)
Article
Computer Science, Artificial Intelligence
Samuel Tovey, Sven Krippendorf, Konstantin Nikolaou, Christian Holm
Summary: This work introduces two collective variables, entropy and trace of the empirical neural tangent kernel, and empirically analyzes their correlation with the performance and generalization of neural networks. The framework is also applied to the problem of optimal data selection and shows that random network distillation can outperform random selection.
MACHINE LEARNING-SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Physical
Henrik Jaeger, Alexander Schlaich, Jie Yang, Cheng Lian, Svyatoslav Kondrat, Christian Holm
Summary: The emergence of anomalously large screening lengths at high ion concentrations in room-temperature ionic liquids and concentrated electrolytes, known as underscreening, challenges classical theories and our understanding of electrostatic correlations. Despite extensive experimental, analytical, and simulation efforts, the origin of this long-range screening remains elusive.
FARADAY DISCUSSIONS
(2023)
Article
Chemistry, Physical
Christoph Lohrmann, Christian Holm
Summary: Studying the initial stages of biofilm formation is crucial for understanding the interactions between bacteria, fluid, and geometry. This study presents a new numerical model that takes into account the motion of bacteria and the growth of biofilm, as well as the influence of external flow.