Thermodynamical transcription of the density functional theory with constant temperature
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25396
Abstract: The thermodynamical interpretation of the density functional theory for an electronic ground state is revisited. Ghosh et al. invented the thermodynamical transcription of the ground-state density functional theory into a local thermodynamics. They introduced the… read more here.
Keywords: density functional; kinetic energy; temperature; density ... See more keywords
The Liu‐Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell‐inducing traits: Atoms
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25601
Abstract: An approximate expression for the Pauli kinetic energy functional T-p is advanced in terms of the Liu-Parr expansion [S. Liu, R.G. Parr, Phys. Rev. A1997, 55, 1792] which involves a power series of the one-electron… read more here.
Keywords: kinetic energy; expansion; energy; liu parr ... See more keywords
Numerical Investigation of Turbulent Kinetic Energy Dynamics in Chemically-Reacting Homogeneous Turbulence
Sign Up to like & getrecommendations! Published in 2018 at "Flow, Turbulence and Combustion"
DOI: 10.1007/s10494-018-9937-z
Abstract: In this work, we investigate numerically the temporal evolution of Turbulent Kinetic Energy (TKE) of a chemically-reacting n-heptane and air mixture in statistically Homogeneous Isotropic Turbulence (HIT). Our specific focus is on the concurrent view… read more here.
Keywords: kinetic energy; energy; dilatation; turbulence ... See more keywords
A Second-Order Finite-Volume Scheme for Euler Equations: Kinetic Energy Preserving and Staggering Effects
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Scientific Computing"
DOI: 10.1007/s10915-016-0295-5
Abstract: A finite-volume method for Euler equations is presented. Interfaces fluxes are reconstructed with a linear interpolation, which leads to a second order approximation of the spatial derivatives. Since shocked flows have been considered as test… read more here.
Keywords: order; kinetic energy; energy; finite volume ... See more keywords
Turbulent kinetic energy estimate in the near wall region of smooth turbulent channel flows
Sign Up to like & getrecommendations! Published in 2021 at "Meccanica"
DOI: 10.1007/s11012-021-01396-2
Abstract: Turbulent kinetic energy (TKE) equation based on the Reynolds averaging hypothesis was approximated in the near wall region of turbulent channel flows and an analytical solution for TKE was proposed by Absi for $$y^{ +… read more here.
Keywords: kinetic energy; turbulent channel; turbulent kinetic; near wall ... See more keywords
Predicting distributed roughness induced transition with a four-equation laminar kinetic energy transition model
Sign Up to like & getrecommendations! Published in 2020 at "Aerospace Science and Technology"
DOI: 10.1016/j.ast.2020.105736
Abstract: Abstract A four-equation laminar kinetic energy transition model is developed to predict the distributed roughness induced transition using local variables. Based on the laminar kinetic energy transition model ( k T - k L -ω… read more here.
Keywords: transition model; kinetic energy; transition; laminar kinetic ... See more keywords
Kinetic Effects in 2D and 3D Quantum Dots: Comparison Between high and low electron correlation regimes
Sign Up to like & getrecommendations! Published in 2018 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2018.06.001
Abstract: Abstract Kinetic related ground state properties of a two-electron 2D quantum dot in a magnetic field and a 3D quantum dot (Hooke’s atom) are compared in the Wigner high (HEC) and low (LEC) electron correlation… read more here.
Keywords: kinetic energy; energy; electron correlation; density ... See more keywords
Trivial constraints on orbital-free kinetic energy density functionals
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.02.002
Abstract: Abstract Approximate kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from differential virial theorems. We identify a central defect in… read more here.
Keywords: energy density; kinetic energy; orbital free; density ... See more keywords
A regioselectivity descriptor based on atomic Weizsäcker kinetic energy
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2021.138455
Abstract: Abstract Based on DFT and AIM frameworks, the variation of atomic Weizsacker kinetic energy during the electron exchange, ∂ T WA ∂ N ν ( r ) , is used for describing the regioselectivity of… read more here.
Keywords: atomic weizs; kinetic energy; regioselectivity descriptor; based atomic ... See more keywords
A study on the single screw expander with exhaust kinetic energy utilization in organic Rankine cycle conditions
Sign Up to like & getrecommendations! Published in 2021 at "Energy Conversion and Management"
DOI: 10.1016/j.enconman.2021.114641
Abstract: Abstract Using high-performance expanders is one of the keys to improve the efficiency of Organic Rankine Cycle (ORC). However, in large expansion ratio conditions, the performance deterioration caused by under-expansion seriously affects the performances of… read more here.
Keywords: energy utilization; exhaust kinetic; kinetic energy; energy ... See more keywords
Influence of temperature on the strainburst characteristics of granite under true triaxial loading conditions
Sign Up to like & getrecommendations! Published in 2017 at "Engineering Geology"
DOI: 10.1016/j.enggeo.2017.03.021
Abstract: Abstract The experimental study of the strainburst on granite treated with different high temperatures was conducted using a novel true-triaxial rockburst test system. During the test process, a loading path was given by keeping one… read more here.
Keywords: peak stress; true triaxial; kinetic energy; temperature ... See more keywords