Article
Chemistry, Physical
Min Xi, Cui Liu, Nian Li, Shudong Zhang, Zhenyang Wang
Summary: The coupled plasmonic modes of noble metal nanoparticles, specifically the dipole-multipole coupling in asymmetric dimers of Au NRs, were systematically investigated through electromagnetic simulations. The study focused on the hybridization between different resonances and the effects of gap space and dipole orientation. It was found that the parallel aligned D-M plasmonic hybridization led to asymmetric split resonances, with different energy levels for the multipolar and dipolar resonances. The work has important implications for understanding and utilizing the D-M plasmonic hybridization system in various applications.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Review
Chemistry, Multidisciplinary
Justus A. Calvin, Chong Peng, Varun Rishi, Ashutosh Kumar, Edward F. Valeev
Summary: This review examines the deployment of many-body quantum chemistry methods on high-performance computing platforms, specifically focusing on accurate methods like the coupled-cluster method. Before discussing relevant literature, it analyzes the current and future HPC landscape and the computational characteristics of many-body methods that pose challenges to their implementation on HPC systems.
Article
Chemistry, Multidisciplinary
Sihai Luo, Andrea Mancini, Rodrigo Berte, Bard H. Hoff, Stefan A. Maier, John C. de Mello
Summary: The reported technique allows for tuning the gap-width from more than 30 nm to less than 3 nm, enabling the fabrication of molecular rectifiers. It also describes a method for fabricating massively parallel nanogap arrays with nanometric size control over large areas, which exhibit strong plasmonic resonances and act as high-performance substrates for surface-enhanced Raman spectroscopy. These methods extend the range of metallic nanostructures that can be fabricated over large areas and have potential applications in molecular electronics, plasmonics, and biosensing.
ADVANCED MATERIALS
(2021)
Article
Polymer Science
Chun-Yan Liu, De -Long Li, Zhi-Hao Wang, Yue Li, Sheng-Yang Zhou, Ling Xu, Gan-Ji Zhong, Hua-Dong Huang, Zhong-Ming Li
Summary: In this study, highly aligned poly(vinylidene fluoride) (PVDF) nanofibrils were in situ fabricated in a polyethylene (PE) matrix for the first time, resulting in a significantly increased interfacial area and a high dielectric constant. The nanoconfinement effect of PVDF nanofibrils effectively restricted the migration of free electrons and impurity ions, leading to an impressive breakdown strength. Consequently, the prepared PE/PVDF composite films exhibited a remarkably high discharged energy density, which was more than 10 times that of conventional materials and outperformed current linear dielectric polymers.
Article
Chemistry, Multidisciplinary
Youqiang Chen, Xinni Zhang
Summary: By alloying Co nanoparticles on the crucial top parts of the SiC NWs, the turn-on field and the maximum current density can be drastically improved, resulting in superior field emission properties.
Article
Microscopy
Bassam G. Rasheed, Mohammed A. Ibrahem
Summary: This study investigates the formation of micro/nanostructured layers on silicon wafers of various conductivity types, highlighting the crucial role of lasers in stimulating etching reactions and controlling silicon surface structures in photochemical and photoelectrochemical etching processes. Different nanostructures were synthesized by photochemical etching using lasers of varying wavelengths, with optimal porosity achieved for different types of silicon. Thermal distribution profiles show a rise in surface temperature up to 2000 degrees Celsius when short laser pulses of high energy are used, as estimated by COMSOL multiphysics software.
Article
Chemistry, Multidisciplinary
Alessandro Sala, Zhiyu Zou, Virginia Carnevali, Mirco Panighel, Francesca Genuzio, Tevfik O. Mentes, Andrea Locatelli, Cinzia Cepek, Maria Peressi, Giovanni Comelli, Cristina Africh
Summary: The study focuses on lateral quantum confinement to tune the electronic properties of graphene-based nanostructures, with a particular interest in edge topology. It reports the formation of ribbon-like graphene structures with zigzag edges on a Ni(100) substrate, showing 1D electronic states similar to zigzag nanoribbons. Despite being seamlessly incorporated in a matrix of strongly interacting graphene, these structures exhibit electronic properties resembling those of zigzag nanoribbons, as shown through experiments and simulations.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Computer Science, Interdisciplinary Applications
Jan I. C. Vermaak, Jean C. Ragusa, Marvin L. Adams, Jim E. Morel
Summary: This article discusses the importance of implementing mesh scanning methods in modern high performance computing codes, and focuses on handling cyclic dependencies in curved mesh cells and extensions to higher order spatial discretizations.
JOURNAL OF COMPUTATIONAL PHYSICS
(2021)
Article
Computer Science, Interdisciplinary Applications
Xiao Zhang, Sebastian Achilles, Jan Winkelmann, Roland Haas, Andre Schleife, Edoardo Di Napoli
Summary: In the past decade, there has been rapid growth in massively parallel computing clusters, with seamless integration of software and middleware libraries being crucial for the portability and longevity of scientific codes. This work demonstrates the integration of the ChASE library into legacy code for first-principles computation, showing significant speedup and improved scaling behavior. The modernized code enables domain scientists to accurately study complex material systems not accessible before by fully utilizing parallel computing architectures and file systems.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Mathematics, Applied
Peter Hornung
Summary: This passage discusses the deformation problem of curves and presents a two-stage approach to deform framed curves while preserving local and global constraints. The local constraint is interpreted in terms of parallel transport on the sphere, linking it to the differential geometry of surfaces. The deformation of the base curve is achieved through reparametrization of the frame. Several applications, including boundary conditions and smooth approximation, are illustrated.
JOURNAL OF NONLINEAR SCIENCE
(2023)
Article
Energy & Fuels
Haihui Chen, Hanying Xu, Yingying Zeng, Jinhua Cai, Limin Liu, Tianyi Ma, Fang Wang, Xinping Qiu
Summary: This study investigates the effects of Mn2+ on NSi@PANi electrodes in both half and full cells, and elucidates the mechanism for the fast capacity fade of LiMn2O4/NSi@PANi full cell. The results show that Mn2+ significantly accelerates the capacity fade of NSi@PANi anode in full cells, mainly due to the excessive growth of solid electrolyte interphase caused by the extra consumption of active Li+ and electrolytes.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2021)
Article
Multidisciplinary Sciences
Ehsan Akbari, Melika Shahhosseini, Ariel Robbins, Michael G. Poirier, Jonathan W. Song, Carlos E. Castro
Summary: A low-cost, high throughput technique using microfluidics is demonstrated for multiplexed mechanical manipulation of individual molecules. The technique allows for simultaneous testing at multiple loading rates and solution conditions, and the results are consistent with prior studies.
NATURE COMMUNICATIONS
(2022)
Article
Computer Science, Interdisciplinary Applications
Patrick Kopper, Anna Schwarz, Stephen M. Copplestone, Philip Ortwein, Stephan Staudacher, Andrea Beck
Summary: Particle-laden flows are challenging to predict numerically due to their complex geometry and highly unsteady flow field. In this work, we extend the open-source CFD framework FLEXI to handle particle-laden flows. Efficient particle tracking techniques are employed, and models for one-way and two-way coupled dispersed phases are described. The scalability of FLEXI on high-performance computing infrastructure is maintained throughout the entire tool chain, including high-order accurate post-processing. The extended framework is demonstrated to be applicable to large-scale problems.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Yunxiao Min, Tao Yan, Chun-Yu Lee, Yu Miao, Chenlong Chen, Min Luo, Ning Ye
Summary: Different morphologies of MgO nanostructures were fabricated by regulating the composition of raw materials and using chemical vapor deposition with gold as a catalyst. The growth orientations of the nanowires changed after reaching a certain length, which was possibly caused by the difference in surface energy and reaction temperature.
DALTON TRANSACTIONS
(2022)
Review
Chemistry, Analytical
Antonio Alessio Leonardi, Maria Jose Lo Faro, Alessia Irrera
Summary: Biosensors are revolutionizing healthcare systems worldwide by enabling the early detection of various diseases. Silicon, as a leader in the microelectronics industry, may bring about significant changes in healthcare through novel sensors based on this material. These sensors show promising potential for industrial transfer and have advantages in terms of sensitivity and selectivity for medical device applications.
ANALYTICA CHIMICA ACTA
(2021)
Article
Multidisciplinary Sciences
M. E. Davila, J. Avila, I. R. Colambo, D. B. Putungan, D. P. Woodruff, M. C. Asensio
Summary: The new ARPES data on the Si(111)(7x7) surface reveals that the S1 and S2 surface states are localized at specific sites on the reconstructed surface, not consistent with Fermi surface mapping but with multiple elastic scattering calculations in the final state. The localization of the shallowly bound S1 state suggests that the surface is not metallic in character, emphasizing the importance of considering final state scattering in interpreting ARPES data.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Physical
Vinicius Vaz da Cruz, Robby Buechner, Mattis Fondell, Annette Pietzsch, Sebastian Eckert, Alexander Foehlisch
Summary: This study demonstrates the experimental separation of tautomers using resonant inelastic X-ray scattering technique tuned to the core excited states at the site of proton exchange. The research successfully disentangles the manifold of valence excited states of each tautomer in a mixture, providing insights into the intrinsic and hydrogen-bond-induced orbital polarization within the pi and sigma manifolds at the proton-transfer site.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
David Garagnani, Paola De Padova, Carlo Ottaviani, Claudio Quaresima, Amanda Generosi, Barbara Paci, Bruno Olivieri, Mieczyslaw Jalochowski, Mariusz Krawiec
Summary: Si films of different thicknesses were grown on a Bi-covered Si substrate and studied using various surface characterization techniques. The results revealed the presence of a new Si allotrope structure, providing insights for the formation of heterostructures with topological insulator materials.
Article
Instruments & Instrumentation
Karl Bauer, Jan Simon Schmidt, Frank Eggenstein, Regis Decker, Kari Ruotsalainen, Annette Pietzsch, Thomas Blume, Chun Yu Liu, Christian Weniger, Frank Siewert, Jana Buchheim, Grzegorz Gwalt, Friedmar Senf, Peter Bischoff, Lisa Schwarz, Klaus Effland, Matthias Mast, Thomas Zeschke, Ivo Rudolph, Andreas Meissner, Alexander Foehlisch
Summary: The resonance inelastic X-ray scattering in the XUV-regime has been successfully implemented, allowing for a few-meV bandwidth in inelastic X-ray scattering for transition metals, rare earths, and light elements. The technique also offers full polarization control.
JOURNAL OF SYNCHROTRON RADIATION
(2022)
Article
Multidisciplinary Sciences
Annette Pietzsch, Johannes Niskanen, Vinicius Vaz da Cruz, Robby Buechner, Sebastian Eckert, Mattis Fondell, Raphael M. Jay, Xingye Lu, Daniel McNally, Thorsten Schmitt, Alexander Foehlisch
Summary: The fluctuating hydrogen bond network in liquid water was studied using resonant inelastic X-ray scattering, revealing a diverse range of molecular potential energy surfaces. A comparison with the gas phase potentials was made, and it was found that the liquid phase potentials varied from weak to strongly distorted interactions.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Physical
Fabio Ronci, Stefano Colonna, Roberto Flammini, Maurizio De Crescenzi, Manuela Scarselli, Matteo Salvato, Isabelle Berbezier, Holger Vach, Paola Castrucci
Summary: In this paper, an in-depth study was conducted on the growth of nickel silicides under different conditions. It was found that two different nickel silicides form progressively as the annealing temperature increases. The presence of a graphene layer does not alter the nature of the silicide phases but affects the morphology of the silicide overlayer.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Alessandro Triolo, Vitaly V. Chaban, Fabrizio Lo Celso, Francesca Leonelli, Michael Vogel, Elisa Steinrucken, Alessandra Del Giudice, Carlo Ottaviani, James A. Kenar, Olga Russina
Summary: Dialkyl carbonates with short-medium alkyl length, also known as oleochemical carbonates, have attractive properties and a wide range of applications. However, their chemical physical properties and microscopic correlations are not well understood. In this study, we explored the temperature dependence of these properties and the microscopic morphology of DACs. Our findings reveal a distinct degree of mesoscopic spatial segregation and the role of carbonate moieties in driving weak hydrogen bonding interactions and alkyl chain alignment. These findings have implications for the potential applications of DACs in separation, catalysis, and lubrication fields.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Materials Science, Multidisciplinary
Maria E. Davila, Guy Le Lay
Summary: This concise review describes the birth and properties of silicene, a two-dimensional material that has emerged as a strong contender to graphene. It discusses the in situ synthesis of silicene under ultra-high vacuum, its exciting features, and its potential applications in various fields. The review also mentions the variants of silicene and their implications for quantum computing and other novel materials.
MATERIALS TODAY ADVANCES
(2022)
Article
Biochemistry & Molecular Biology
Giulia Alloisio, David Becerril Rodriguez, Marco Luce, Chiara Ciaccio, Stefano Marini, Antonio Cricenti, Magda Gioia
Summary: This study used uniaxial-stretching technology to select a mechanical regimen that can increase the migration of SAOS-2 cells in osteosarcoma. Through confocal and atomic force microscopy, it was found that a 24 h 1 Hz cyclic elongation can induce morphological changes in cells, as well as changes in cell adhesion and migration properties. These changes are independent of osteoblastic differentiation grade.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Giuseppe Mattioli, Giorgio Contini, Fabio Ronci, Roberto Flammini, Federico Frezza, Rosanna Larciprete, Venanzio Raglione, Paola Alippi, Francesco Filippone, Aldo Amore Bonapasta, Gloria Zanotti, Bertrand Kierren, Luc Moreau, Thomas Pierron, Yannick Fagot-Revurat, Stefano Colonna
Summary: In this study, we investigate the interface between (RuPc)2 and the Ag(001) surface. Two different commensurable arrangements of the molecules are observed at different coverage densities on the substrate. The focus of the study is on the evolution of interface states with molecular density and the charge distribution in the thin interfacial layer between molecules and substrate. The results reveal different valence band structures and charge modulations for the two molecular arrangements, making (RuPc)2/Ag(001) an interesting case of intermediate interaction between physisorption and chemisorption.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Physics, Multidisciplinary
Sharon Berkowicz, Sudipta Das, Mario Reiser, Mariia Filianina, Maddalena Bin, Giulio Crevatin, Franz Hennies, Clemens Weninger, Alexander Bjorling, Paul Bell, Fivos Perakis
Summary: This study demonstrates an experimental proof of concept for nanofocused x-ray photon correlation spectroscopy, using a novel event-based x-ray detector to capture nanoparticle structural dynamics with microsecond resolution. The research shows the impact of nanobeam size on small-angle scattering lineshape and diffusion coefficients obtained from nano-XPCS.
PHYSICAL REVIEW RESEARCH
(2022)
Article
Materials Science, Multidisciplinary
Chun-Yu Liu, Kari Ruotsalainen, Karl Bauer, Regis Decker, Annette Pietzsch, Alexander Foehlisch
Summary: The electronic and magnetic excitations of bulk NiO were studied using resonant inelastic x-ray scattering. The experimental results were consistent with crystal-field model calculations and explained the lower exchange parameter in the excited state through electronic effects and structural dynamics.
Article
Chemistry, Physical
Robby Buechner, Mattis Fondell, Robert Haverkamp, Annette Pietzsch, Vinicius Vaz da Cruz, Alexander Foehlisch
Summary: The central moiety of porphyrins controls the charge state of the inner complex and links it to the peripheral substituents through covalent interaction. X-ray absorption spectroscopy with density functional theory approaches reveals the full electronic structure beyond the established Gouterman orbitals. Systematic variation of the central moiety highlights two linked trends in the porphyrin molecule.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
