scholarly journals Weighted Essentially Non-Oscillatory Simulations and Modeling of Complex Hydrodynamic Flows Part 1. Regular Shock Refraction

2004 ◽  
Author(s):  
O Schilling ◽  
M Latini
Keyword(s):  
Shock Refraction ◽  
Simulations And Modeling

scholarly journals Performance of SCAN Meta-GGA Functionals on Nonlinear Mechanics of Graphene-Like g-SiC

Crystals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 120
Author(s):  
Qing Peng
Keyword(s):  
Mechanical Properties ◽  
Density Functional ◽  
Large Strains ◽  
Two Dimensional ◽  
Nonlinear Mechanics ◽  
Generalized Gradient ◽  
Mechanics Of Materials ◽  
Nonlinear Mechanical ◽  
Direct Band ◽  
Simulations And Modeling

Although meta-generalized-gradient approximations (meta-GGAs) are believed potentially the most accurate among the efficient first-principles calculations, the performance has not been accessed on the nonlinear mechanical properties of two-dimensional nanomaterials. Graphene, like two-dimensional silicon carbide g-SiC, has a wide direct band-gap with applications in high-power electronics and solar energy. Taken g-SiC as a paradigm, we have investigated the performance of meta-GGA functionals on the nonlinear mechanical properties under large strains, both compressive and tensile, along three deformation modes using Strongly Constrained and Appropriately Normed Semilocal Density Functional (SCAN) as an example. A close comparison suggests that the nonlinear mechanics predicted from SCAN are very similar to that of Perdew-Burke-Ernzerhof (PBE) formulated functional, a standard Density Functional Theory (DFT) functional. The improvement from SCAN calculation over PBE calculation is minor, despite the considerable increase of computing demand. This study could be helpful in selection of density functionals in simulations and modeling of mechanics of materials.

scholarly journals Computational Design of Radical Recognition Assay with the Possible Application of Cyclopropyl Vinyl Sulfides as Tunable Sensors

2021 ◽  
Vol 22 (14) ◽  
pp. 7637
Author(s):  
Liliya T. Sahharova ◽  
Evgeniy G. Gordeev ◽  
Dmitry B. Eremin ◽  
Valentine P. Ananikov
Keyword(s):  
Uv Light ◽  
Computational Design ◽  
Energy Profiles ◽  
Vinyl Sulfides ◽  
Tunable Sensors ◽  
Radical Generation ◽  
Metal Catalyzed ◽  
Dynamics Simulations ◽  
Simulations And Modeling ◽  
Insight Into

The processes involving the capture of free radicals were explored by performing DFT molecular dynamics simulations and modeling of reaction energy profiles. We describe the idea of a radical recognition assay, where not only the presence of a radical but also the nature/reactivity of a radical may be assessed. The idea is to utilize a set of radical-sensitive molecules as tunable sensors, followed by insight into the studied radical species based on the observed reactivity/selectivity. We utilize this approach for selective recognition of common radicals—alkyl, phenyl, and iodine. By matching quantum chemical calculations with experimental data, we show that components of a system react differently with the studied radicals. Possible radical generation processes were studied involving model reactions under UV light and metal-catalyzed conditions.

scholarly journals Whole Heliosphere Interval: Overview of JD16

2009 ◽  
Vol 5 (H15) ◽  
pp. 471-479 ◽  
Author(s):  
David F. Webb ◽  
Sarah E. Gibson ◽  
Barbara J. Thompson
Keyword(s):  
Solar Minimum ◽  
Planetary System ◽  
Three Dimensional ◽  
50Th Anniversary ◽  
Carrington Rotation ◽  
Modeling Effort ◽  
International Geophysical Year ◽  
Simulations And Modeling ◽  
International Geophysical ◽  
Whole Heliosphere Interval

AbstractThe Whole Heliosphere Interval is an international observing and modeling effort to characterize the three-dimensional interconnected solar-heliospheric-planetary system, i.e., the “heliophysical” system. WHI was part of the International Heliophysical Year, on the 50th anniversary of the International Geophysical Year, and benefited from hundreds of observatories and instruments participating in IHY activities. WHI describes the 3-D heliosphere originating from solar Carrington Rotation 2068, March 20–April 16, 2008. The focus of IAU JD16 was on analyses of observations obtained during WHI, and simulations and modeling involving those data and that period. Consideration of the WHI interval in the context of surrounding solar rotations and/or compared to last solar minimum was also encouraged. Our goal was to identify connections and commonalities between the various regions of the heliosphere.

scholarly journals Regular shock refraction at an oblique planar density interface in magnetohydrodynamics

2005 ◽  
Vol 522 ◽  
pp. 179-214 ◽  
Author(s):  
V. WHEATLEY ◽  
D. I. PULLIN ◽  
R. SAMTANEY
Keyword(s):  
Density Interface ◽  
Shock Refraction

scholarly journals One Dimensional Shock Refraction at a Plasma-cold Gas Interface

1973 ◽  
Vol 28 (10) ◽  
pp. 1668-1675
Author(s):  
J. Gerofi ◽  
H. K. Messerle
Keyword(s):  
Plasma Temperature ◽  
Region Of Interest ◽  
Initial Pressure ◽  
Step Function ◽  
Initial Plasma ◽  
Function Discontinuity ◽  
Definition Of ◽  
Shock Refraction ◽  
Weak Shocks ◽  
Cold Gas

Refraction and reflection of a shockwave at a plasma/cold gas interface has been studied using an R.F. preheated section in an electrothermal shock tube. The gas used in the experiment was Argon at initial pressures from 10 to 30 Torr, with initial temperature of 9000 K.A detailed numerical analysis of the refraction event has been undertaken using a method that does not require definition of an effective γ. Methods that do use such a γ are not accurate, except for very weak shocks. Because of short ionization times it has been possible to assume equilibrium behind the various shock waves. Calculations suggest that in the region of interest, reflected and refracted shock velocities depend primarily on initial shock velocity, slightly on initial plasma temperature and very weakly on initial pressure. The analysis covers initial temperatures of 6000 to 12 000 K and initial pressures of 10 to 50 Torr.Calculations and experimental results are presented. These show that a step function discontinuity is a good approximation to the nature of the plasma cold gas interface in this situation.

scholarly journals Mass transfer towards a reactive particle in a fluid flow: Numerical simulations and modeling

2019 ◽  
Vol 199 ◽  
pp. 496-507 ◽  
Author(s):  
Mostafa Sulaiman ◽  
Eric Climent ◽  
Abdelkader Hammouti ◽  
Anthony Wachs
Keyword(s):  
Mass Transfer ◽  
Fluid Flow ◽  
Numerical Simulations ◽  
Simulations And Modeling ◽  
Reactive Particle

Aerosol Deposition Study of Subject-Specific Upper Respiratory Model

2012 ◽  
Author(s):  
Anthony L. Fratino ◽  
Sinjae Hyun ◽  
Chong S. Kim
Keyword(s):  
Particulate Matter ◽  
Respiratory System ◽  
Health Professionals ◽  
Aerosol Deposition ◽  
Toxic Substances ◽  
Subject Specific ◽  
Upper Respiratory ◽  
Lung Airways ◽  
Simulations And Modeling ◽  
Insight Into

An accurate model of the human respiratory system allows health professionals to gain insight into the interactions between particulate matter (PM) and the exposed surfaces of the lung airways. Respiratory dose simulations and modeling are frequently used for evaluating health effects of inhaled toxic substances [1–4] and for analyzing the risk potentials of inhaled toxic or harmful PM such as vehicle emissions [4,5].

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