Article
Mathematics
G. David, M. Filoche, S. Mayboroda
Summary: This paper establishes non-asymptotic estimates on the integrated density of states of the Schrodinger operator using a counting function for the minima of the localization landscape and a solution to a specific equation.
ADVANCES IN MATHEMATICS
(2021)
Article
Chemistry, Multidisciplinary
Sharath Chandra Mallojjala, Victor O. Nyagilo, Stephanie A. Corio, Alafate Adili, Anuradha Dagar, Kimberly A. Loyer, Daniel Seidel, Jennifer S. Hirschi
Summary: The mechanistic study of three intermolecular anti-Markovnikov alkene hydrofunctionalization reactions has provided detailed insights into the reaction pathways and rate-limiting steps. These findings can guide the development of asymmetric versions of these reactions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Crystallography
Jian Han, Shilong Jia, Yude Liu, Wentian Shi, Yusheng Zhou, Yuxiang Lin, Jihang Li, Yifan Han
Summary: This paper presents an in-depth study on the variable reference process for improving the organization and properties of selective laser melting TC4 specimens. A relationship equation between body energy density and stratification is proposed. The study investigates the impact of layer and volume energy density on the surface, tensile characteristics, and microstructure of the specimens. The findings demonstrate an increase in specimen densities as the power index decreases, reaching an excellent density of 99.42%. The number of secondary & alpha;' phases decreases with decreasing energy density of the layers. The tensile strength of the specimens reaches 1190.84 MPa, and the yield strength is 1103.87 MPa with the same variable laser power interval. This study provides a new avenue for enhancing the overall performance of SLM specimens.
Article
Materials Science, Multidisciplinary
Yuki Nagai
Summary: A numerical study reveals the presence of vortex pinning in a superconducting quasicrystal without impurities and defects, attributed to the lack of translational symmetry leading to intrinsic inhomogeneity in the superconducting order parameter. Experimental detection of atomic-scale inhomogeneous superconducting order parameter in quasicrystals influenced by vortex pinning effects is proposed.
Article
Acoustics
Lei Xia, Zhiqiang Liu, Ronghua Huan, Weiqiu Zhu
Summary: A feedback control strategy for accurately tracking a specified stationary probability density function of a nonlinear stochastic dynamic system is proposed in this paper. By splitting the Fokker-Planck-Kolmogorov equation into a probability circulation flow equation and a probability potential flow equation, the control force is divided accordingly. The control efficiency can be regulated by the control parameter C.
JOURNAL OF VIBRATION AND CONTROL
(2023)
Article
Materials Science, Multidisciplinary
Stephen Kirwa Melly, Liwu Liu, Yanju Liu, Jinsong Leng
Summary: A new polynomial-type phenomenological model was proposed in this study to describe nonlinear elastic mechanical behavior with linear and logarithmic dependence on the first and second invariants. The model parameters were obtained using the Levenberg-Marquardt algorithm and demonstrated superior predictive capabilities for the entire deformation range.
MECHANICS OF MATERIALS
(2022)
Article
Physics, Mathematical
Douglas Arnold, Marcel Filoche, Svitlana Mayboroda, Wei Wang, Shiwen Zhang
Summary: The present paper extends the landscape theory to the tight-binding Schrodinger operator on Z(d), providing upper and lower bounds for the integrated density of states based on the localization landscape.
COMMUNICATIONS IN MATHEMATICAL PHYSICS
(2022)
Article
Energy & Fuels
Yuanbing Wen, Pengcheng Wang, Xinying Ding, Xiaobo Feng, Chen Qing
Summary: Introducing oxygen vacancies can improve the conductive property of NiMoO4 and increase its electrical conductivity.
FRONTIERS IN ENERGY RESEARCH
(2021)
Article
Chemistry, Physical
Jan-Niklas Boyn, Aleksandr O. Lykhin, Scott E. Smart, Laura Gagliardi, David A. Mazziotti
Summary: Hybrid quantum-classical algorithms offer a promising pathway to achieve quantum advantage by leveraging both quantum and classical computing resources. A novel combination of quantum and classical algorithms has been developed to compute the energy of strongly correlated molecular systems with experimental accuracy on noisy intermediate-scale quantum devices, demonstrating chemically relevant and accurate results.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Dario Bressanini
Summary: Two new positronic molecules have been discovered, stabilized by a new type of bond called the positronic bond. One of the molecules can also attach an additional positron, forming a stable species with three positrons.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
K. Karlsson, F. Aryasetiawan
Summary: This study investigates the exchange-correlation hole and potential of the homogeneous electron gas using the random-phase approximation and the plasmon-pole approximation. It shows the angular and time dependence of the exchange-correlation hole for a Wigner-Seitz radius rs = 4. The study reveals a substantial cancellation between exchange and correlation potentials in space and time, similar to the cancellation of exchange and correlation self-energies. Analysis of the sum rule explains the advantage of using a noninteracting Green function in calculating the response function and self-energy within the random-phase approximation and the GW approximation. This research provides a starting point for more accurate calculations of the exchange-correlation hole and potential, aiming to construct a model based on the local density approximation in density functional theory.
Article
Physics, Fluids & Plasmas
Matteo Baggioli, Alessio Zaccone
Summary: We respond to the Comment by Schirmacher et al. by disagreeing with their claim that the heat capacity of liquids is not a mystery and that there is no evidence for a linear in frequency scaling of the liquid density of states. We emphasize that our theoretical derivation does not assume any Debye density of states and that the Bose-Einstein distribution naturally tends to the Boltzmann distribution in the classical limit. We hope that this scientific exchange will bring more attention to the description of the vibrational density of states and thermodynamics of liquids, which still have many unanswered questions.
Article
Chemistry, Physical
Pierre-Olivier Roy, Tobias Henkes, Matthias Ernzerhof
Summary: The Kohn-Sham theory tackles the challenge of representing kinetic energy by re-quantizing density functional theory at a non-interacting electron level. It transforms the many-electron problem into a fictitious non-interacting electron problem, concealing the many-electron effects within the exchange-correlation energy expressed in terms of electron density. This study employs the re-quantization strategy and determines the exchange-correlation energy using a local one-particle Schr & ouml;dinger equation, approximating the local potential with two physical constraints.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Alexander Schlaich, Dongliang Jin, Lyderic Bocquet, Benoit Coasne
Summary: Ionic and dipolar liquids exhibit unexpected behaviors in confinement, particularly relevant to energy storage, electrochemistry, and catalysis. A new approach is introduced that involves electronic screening while capturing the molecular aspects of interfacial fluids, addressing the need for tools to fully understand the properties of confined liquids. This method, based on the Thomas-Fermi formalism, effectively describes electrostatic interactions within imperfect metals, showcasing the decay of electrostatic interactions and electrochemical behavior.
Article
Chemistry, Physical
Subrata Jana, Lucian A. Constantin, Prasanjit Samal
Summary: We propose a realistic density functional approximation based on a semilocal indicator that exhibits good screening properties. The local band model shows remarkable density scaling behaviors and is applicable to various atoms. We introduce the LDAg correlation functional, which correctly calculates the correlation energy of atoms and shows improvement in ionization potential.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Applied
Cedric J. Gommes
MICROPOROUS AND MESOPOROUS MATERIALS
(2018)
Article
Chemistry, Physical
Cedric J. Gommes, Anthony P. Roberts
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Tristan Asset, Cedric J. Gommes, Jakub Drnec, Pierre Bordet, Raphael Chattot, Isaac Martens, Jaysen Nelayah, Nathalie Job, Frederic Maillard, Laetitia Dubau
Article
Chemistry, Multidisciplinary
Cedric J. Gommes, Tristan Asset, Jakub Drnec
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2019)
Article
Chemistry, Multidisciplinary
Cedric J. Gommes, Yang Jiao, Anthony P. Roberts, Dominique Jeulin
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2020)
Article
Chemistry, Multidisciplinary
Cedric J. Gommes, Raphael Chattot, Jakub Drnec
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2020)
Article
Education, Scientific Disciplines
Cedric J. Gommes, Joe Tharakan
AMERICAN JOURNAL OF PHYSICS
(2020)
Article
Chemistry, Physical
Cedric J. Gommes, Reiner Zorn, Sebastian Jaksch, Henrich Frielinghaus, Olaf Holderer
Summary: This paper introduces models to achieve time-dependence in geometrically disordered structures and various dynamic models to capture the correlation between time and space. The methods are illustrated with a study of oil/water microemulsion using small-angle scattering and neutron spin-echo, providing insights into the static large-scale structure of the oil and water domains and the thermal fluctuations at the interfaces.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Cedric J. Gommes, Sebastian Jaksch, Henrich Frielinghaus
Summary: The article discusses the importance of small-angle scattering in analyzing nanostructures, pointing out that under stringent experimental conditions, SAS is often the only option. The rapid development of synchrotron and neutron facilities globally has opened up new possibilities for using SAS, but this method is still not covered enough in teaching.
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2021)
Article
Polymer Science
Juliano R. Ernzen, Carlos H. Romoaldo, Cedric Gommes, Jose A. Covas, Angel Marcos-Fernandez, Rudinei Fiorio, Otavio Bianchi
Summary: This study investigates the effect of two different chain extenders and their combination on the structure-property relationships of thermoplastic polyurethanes (TPUs). The results show that increasing dipropylene glycol (DPG) content reduces the organization of the rigid segments and the degree of phase separation in TPUs, resulting in increased polydispersity of the interdomain distance and transparency in the UV-visible spectrum. Furthermore, increasing DPG content reduces the amount of hydrogen bonds present in the rigid phase and increases the glass transition temperature of the flexible phase. Consequently, increasing DPG content leads to a deterioration in mechanical properties and hydrolysis resistance in TPUs.
Article
Electrochemistry
Cedric J. Gommes, Francois Chaltin
Summary: This paper investigates the storage and transport of electric charges in electrodes with hierarchical structures using electrical impedance spectroscopy. The hierarchical structure of the electrode is found to have significant effects on the impedance due to different characteristic frequencies at each structural level. Additionally, the non-ideality of the electrolyte in micropores is found to influence the measured capacitance.
ELECTROCHIMICA ACTA
(2022)
Article
Polymer Science
Cedric J. Gommes
Summary: Soft nanomaterials like aerogels have random fluctuations in their structure over time, and neutron scattering experiments can provide information about these fluctuations with nanometer and nanosecond resolution. A stochastic model of hierarchical structures is presented here, which allows for the analysis of both elastic and inelastic scattering data. The model describes thermal fluctuations using generalizations of the Boolean model of penetrable spheres, and analytical expressions for correlation functions are obtained for data fitting purposes.
Article
Chemistry, Multidisciplinary
Cedric J. Gommes
Article
Engineering, Chemical
Cedric J. Gommes, Tristan Gilet
CHEMICAL ENGINEERING PROGRESS
(2018)
Article
Chemistry, Multidisciplinary
Jacobus J. van Franeker, Daniel Hermida-Merino, Cedric Gommes, Kirill Arapov, Jasper J. Michels, Rene A. J. Janssen, Giuseppe Portale
ADVANCED FUNCTIONAL MATERIALS
(2017)
