Although the theory of density evolution in maps and ordinary differential equations is well developed, the situation is far from satisfactory in continuous time systems with delay. This paper reviews some of the work that has been done numerically, the interesting dynamics that have emerged, and the largely unsuccessful attempts that have been made to analytically treat the evolution of densities in differential delay equations. We also present a new approach to the problem and illustrate it with a simple example.
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http://dx.doi.org/10.1063/5.0038310 | DOI Listing |
Phys Rev Lett
December 2024
Key Laboratory for Laser Plasmas and School of Physics and Astronomy, and Collaborative Innovation Center of IFSA, Shanghai Jiao Tong University, Shanghai 200240, China.
Time-dependent density functional theory (TDDFT) is widely used for understanding and predicting properties and behaviors of matter. As one of the fundamental theorems in TDDFT, Van Leeuwen theorem [Phys. Rev.
View Article and Find Full Text PDFInorg Chem
January 2025
Key Laboratory of Polymer Materials of Gansu Province, Key Laboratory of Eco-functional Polymer Materials of the Ministry of Education, College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, Gansu, China.
Efficient and stable nonprecious metal-based oxygen evolution reaction (OER) electrocatalysts are pivotal for water electrolysis technology. Herein, we are reporting an effective strategy for fabricating efficient Co-based OER electrocatalysts by low-level Fe doping in CoMoO to boost surface reconstruction and electronic modulation, which resulted in excellent OER electroactivity consequently. Our findings reveal that a mere 5.
View Article and Find Full Text PDFChemphyschem
January 2025
School of Energy and Power, New Energy, 02 Mengxi Street, 212003, Zhenjiang, CHINA.
Since hydrogen is a promising alternative to fossil fuels due to its high energy density and environmental friendliness, water electrolysis for hydrogen production has received widespread attentions wherein the development of active and stable catalytic materials is a key research direction. This article designs a dual transition metal doped functional graphene for hydrogen evolution reaction via density functional theory calculations. Among varied combinations, 16 candidates are screened out that are expected to be stable as reflected by the criterion of formation energy Ef < 0 and active due to its free energy of hydrogen adsorption ∆GH within the window of ±0.
View Article and Find Full Text PDFNanoscale Adv
January 2025
Department of Chemistry, Quaid-i-Azam University Islamabad-45320 Pakistan
Research on water splitting is paramount for developing low-carbon alternative energy sources. Nevertheless, creating an efficient, cost-effective, and bifunctional electrocatalyst that facilitates both the oxygen evolution reaction (OER) and the hydrogen evolution reaction (HER) remains an elusive goal. In this work, we report a novel hybrid nanostructured electrocatalyst by combining and pyrolyzing MXene, MIL-53(Fe), and ZIF-67.
View Article and Find Full Text PDFCarbon-carbon (C/C) composites are attractive materials for high-speed flights and terrestrial atmospheric reentry applications due to their insulating thermal properties, thermal resistance, and high strength-to-weight ratio. It is important to understand the evolving structure-property correlations in these materials during pyrolysis, but the extreme laboratory conditions required to produce C/C composites make it difficult to quantify the properties . This work presents an atomistic modeling methodology to pyrolyze a crosslinked phenolic resin network and track the evolving thermomechanical properties of the skeletal matrix during simulated pyrolysis.
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