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At least 775 records · Page 43

Effect of Aromaticity on Soot Formation: A Reactive Molecular Dynamics Study

This study investigates the formation of soot from n-dodecane and its blend with m-xylene under pyrolytic and low-oxygen conditions with reactive molecular dynamics (MD) simulations. ReaxFF force field is used to simulate the interactions of fuel and oxygen molecules at engine-relevant conditions (2500-3500 K and 70-75 bar). Fuel molecules with carbon atom density of 0.03 g/cm 3 are dispersed into a cube and constant temperature simulations are carried out with a Nosé-Hoover thermostat. Pyrolysis of n-dodecane and the chemical pathway towards the formation of aromatic hydrocarbons are investigated. The initial pyrolysis rate of n-dodecane is observed to be slightly higher with the addition of aromatic compounds and oxygen. While the first aromatics formed from the decomposed n-dodecane are phenyl radicals at 2500 K, decomposition of the aliphatic fuel compound is observed to be necessary to build a carbon cluster, and eventually soot. Morphological properties of the created soot particles are also analyzed. The maturity, size and aromatics content of the soot particle are slightly affected with the addition of m-xylene and oxygen at 3500 K within the 3 ns simulation time possibly due the formation of larger and more condensed aromatic rings, resulting in larger soot molecules. The outcomes of this study provide important insights into the formation mechanism of soot and its morphological characteristics depending on varying fuel concentrations at pyrolysis and low oxygen engine conditions. Results of this analysis will further contribute to the understanding of contrail formation on generated soot particles originated from the combustion of different chemical components with particle chemistry matching companion experiments.

soot formation↗

Force-free magnetic fields - Generating functions and footpoint displacements

This paper presents analytic and numerical calculations that explore equilibrium sequences of bipolar force-free magnetic fields in relation to displacments of their magnetic footpoints. It is shown that the appearance of magnetic islands - sometimes interpreted as marking the loss of equilibrium in models of the solar atmosphere - is likely associated only with physically unrealistic footpoint displacements such as infinite separation or 'tearing' of the model photosphere. The work suggests that the loss of equilibrium in bipolar configurations, sometimes proposed as a mechanism for eruptive solar events, probably requires either fully three-dimensional field configurations or nonzero plasma pressure. The results apply only to fields that are strictly bipolar, and do not rule out equilibrium loss in more complex structures such as quadrupolar fields.

Wolfson, Richard↗

Solutions of the Helmholtz equation with boundary conditions for force-free magnetic fields

It is shown that the solution, with one ignorable coordinate, for the Taylor minimum energy state (resulting in a force-free magnetic field) in either a straight cylindrical or a toroidal geometry with arbitrary cross section can be reduced to the solution of either an inhomogeneous Helmholtz equation or a Grad-Shafranov equation with simple boundary conditions. Standard Green's function theory is, therefore, applicable. Detailed solutions are presented for the Taylor state in toroidal and cylindrical domains having a rectangular cross section. The focus is on solutions corresponding to the continuous eigenvalue spectra. Singular behavior at 90 deg corners is explored in detail.

Rasband, S. N.↗

Force-free magnetic fields - Is there a 'loss of equilibrium'?

This paper examines concept in solar physics that is known as loss of equilibrium in which a sequence of force-free magnetic fields, said to represent a possible quasi-static evolution of solar magnetic fields, reaches a critical configuration beyond which no acceptable solution of the prescribed form exists. This concept is used to explain eruptive phenomena ranging from solar flares to coronal mass ejections. Certain sequences of force-free configurations are discussed that exhibit a loss of equilibrium, and it is argued that the concept is devoid of physical significance since each sequence is defined a way that does not represent an acceptable thought experiment. For example, the sequence may be defined in terms of a global constraint on the boundary conditions, or the evolution of the sequence may require the creation of mgnetic flux that is not connected to the photosphere and is not present in the original configuration. The global constraints typically occur in using the so-called generating function method. An acceptance thought experiment is proposed to specify the field configuration in terms of photospheric boundary conditions comprising the normal component of the field and the field-line connectivity. Consider a magnetic-field sequence that, when described in terms of a generating function, exhibits a loss of equilibrium and show that, when one instead defines the sequence in terms of the corresponding boundary conditions, the sequence is well behaved.

Klimchuk, J. A.↗

Analysis of Skylab/Apollo Telescope Mount S-056 observations based on a force-free magnetic field model

Data obtained from the S-056 X-ray experiment on Skylab/ATM have been analyzed based on the assumption that the magnetic fields in the chromosphere and lower corona are force-free. Underlying the analysis is the hypothesis that the observed X-ray filaments coincide with magnetic field lines. The photographic recording of the filaments can then be compared with the projection along the line of sight of the computed magnetic field lines of the model. Ground-based observations of the longitudinal magnetic field component complement the X-ray data and are used in the theoretical interpretation.

Meyer, R. X.↗

Force on a heated sphere in a horizontal plane acoustic standing wave field

The force on a heated sphere in a horizontal plane acoustic standing wave field is the subject of this investigation. The heated sphere produces a thermal gradient in the resonance chamber. The force on the sphere in a direction perpendicular to that of gravity is measured. This force is enhanced in the region near the pressure node, and is weakened in the region near the pressure antinode. Measurements of the force on a heated sphere with sound pressure levels between 148 and 156 dB are presented.

Leung, E. W.↗

Concerning the extrapolation of solar nonlinear force-free magnetic fields

This paper contains a review and discussion of the mathematical basis of the extrapolation techniques involved in using photospheric vector magnetograms to obtain the coronal field above the surface. The two basic techniques employing the Cauchy initial value problem and the variational techniques are reviewed in terms of the mathematical and practical applications. A short review is presented of the current research on numerical modeling techniques in the area of extrapolating vector magnetograms; specifically, algorithms to extrapolate nonlinear force-free magnetic fields from the photosphere are considered.

Gary, G. Allen↗

Equilibrium of magnetic fields with arbitrary interweaving of the lines of force. II - Discontinuities in the field

The surfaces of discontinuity (SDs) identified by Parker (1986) in the torsion of a force-free magnetic field in an infinitely conducting fluid contained betweeen two fixed boundary planes are characterized analytically. It is shown that field discontinuities (current sheets) occur whenever an SD terminates within the fluid or intersects with another SD, that intersections occur in most cases, and that the resulting current sheets are responsible for most field dissipation in highly conducting fluids. The astrophysical implications of these findings and a number of unresolved problems are discussed.

Parker, E. N.↗

Current sheet formation in a sheared force-free-magnetic field

This paper presents the results of a study showing how continuous shearing motion of magnetic footpoints in a tenuous, infinitely conducting plasma can lead to the development of current sheets, despite the absence of such sheets or even of neutral points in the initial state. The calculations discussed here verify the earlier suggestion by Low and Wolfson (1988) that extended current sheets should form due to the shearing of a force-free quadrupolar magnetic field. More generally, this work augments earlier studies suggesting that the appearance of discontinuities - current sheets - may be a necessary consequence of the topological invariance imposed on the magnetic field geometry of an ideal MHD system by virtue of its infinite conductivity. In the context of solar physics, the work shows how the gradual and continuous motion of magnetic footpoints at the solar photosphere may lead to the buildup of magnetic energy that can then be released explosively when finite conductivity effects become important and lead to the rapid dissipation of current sheets. Such energy release may be important in solar flares, coronal mass ejections, and other eruptive events.

Wolfson, Richard↗

Load Composition Analysis in Support of the NERC Load Modeling Task Force. 2019-2020 Field Test of the Composite Load Model

In 2015, NERC’s reliability standards were revised to require the use of dynamic load models in transmission planning studies. To comply with the standards, planners must use load models that explicitly represent the dynamic behavior of the different constituents of load at each load bus within their transmission planning models. The most important of these constituents are motor-driven and power electronics-based loads. Collectively, these representations are known as composite load models. In anticipation of the compliance date for the new standards, NERC’s Load Modeling Task Force (LMTF), in 2019, initiated a field test of composite load models involving the regional reliability planning entities. In support of the field test, DOE and BPA researchers developed region-specific composite load models that could be assigned to each non-industrial load bus in the planning models for each of the North American interconnections. Separate models were developed for each hour of a summer peak day, a winter peak day, and a spring light-load day. This report is the technical documentation for the load composition analysis that was conducted to develop these non-industrial composite load models.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Turbulent relaxation to a force-free field-reversed state

The evolution of nonequilibrium initial conditions of an incompressible magnetohydrodynamic Z pinch is described by a three-dimensional, pseudospectral numerical code. Magnetohydrodynamic turbulence develops in the resistive, nonviscous magnetofluid, resulting in the selective decay of the energy relative to the magnetic helicity, at Lundquist numbers of only a few hundred. An interior force-free region grows with time and achieves spontaneous reversal of the toroidal magnetic field at the wall, without the necessity of an external electric field.

Dahlburg, J. P.↗

Hydrogen irradiation-driven computational surface chemistry of lithium oxide and hydroxide

We have investigated, using molecular dynamics, the surface chemistry of hydrogen incident on the amorphous and crystalline lithium oxide and lithium hydroxide surfaces upon being slowed down by a collision cascade and retained in the amorphous surface of either Li 2 O or LiOH. We looked for the bonding of H to the resident structures in the surface to understand a possible chain of chemical reactions that can lead to surface transformation upon H atom impact. Our findings, using Density-Functional Theory (DFT) trained ReaxFF force field/electronegativity equalization method potentials, stress the importance of inclusion of polarization in the dynamics of a Li–O–H system, which is also illustrated by DFT energy minimization and quantum–classical molecular dynamics using tight binding DFT. The resulting polar-covalent chemistry of the studied systems is complex and very sensitive to the instantaneous positions of all atoms as well as the ratio of concentrations of various resident atoms in the surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

First Use of Synoptic Vector Magnetograms for Global Nonlinear, Force-Free Coronal Magnetic Field Models

Context. The magnetic field permeating the solar atmosphere is generally thought to provide the energy for much of the activity seen in the solar corona, such as flares, coronal mass ejections (CMEs), etc. To overcome the unavailability of coronal magnetic field measurements, photospheric magnetic field vector data can be used to reconstruct the coronal field. Currently, there are several modelling techniques being used to calculate three-dimensional field lines into the solar atmosphere. Aims. For the first time, synoptic maps of a photospheric-vector magnetic field synthesized from the vector spectromagnetograph (VSM) on Synoptic Optical Long-term Investigations of the Sun (SOLIS) are used to model the coronal magnetic field and estimate free magnetic energy in the global scale. The free energy (i.e., the energy in excess of the potential field energy) is one of the main indicators used in space weather forecasts to predict the eruptivity of active regions. Methods. We solve the nonlinear force-free field equations using an optimization principle in spherical geometry. The resulting threedimensional magnetic fields are used to estimate the magnetic free energy content E(sub free) = E(sub nlfff) − E(sub pot), which is the difference of the magnetic energies between the nonpotential field and the potential field in the global solar corona. For comparison, we overlay the extrapolated magnetic field lines with the extreme ultraviolet (EUV) observations by the atmospheric imaging assembly (AIA) on board the Solar Dynamics Observatory (SDO). Results. For a single Carrington rotation 2121, we find that the global nonlinear force-free field (NLFFF) magnetic energy density is 10.3% higher than the potential one. Most of this free energy is located in active regions.

Sun: corona↗

Thermo4PFM: Facilitating Phase-field simulations of alloys with thermodynamic driving forces

Phase-field modeling is a popular front-tracking approach used to model solidification. Its time-evolution equations are often coupled to alloy composition and/or thermal diffusion in high-resolution multiphysics approaches. Materials thermodynamic properties tabulated in CALPHAD databases can be used for phase-field modeling to parameterize bulk energies of alloys. In addition, they can be naturally integrated into models such as the Kim-Kim-Suzuki (KKS) model where driving forces depend on the differences between chemical potentials of co-existing phases. In that case, a small system of coupled nonlinear equations needs to be solved at every point in space where the phase-field order parameter is to be updated and evolved in time. Here we present Thermo4PFM, a solver for the KKS equations for binary and ternary alloys, with two or three phases, and parameterized with CALPHAD models. Thermo4PFM is open source, written in C++, and can take advantage of Graphics Processing Units (GPU) accelerators. Using OpenMP offload capabilities for C++ classes, an excellent performance is demonstrated on GPU using the LLVM compiler. CALPHAD data is read from simple JSON files using an open source parser from the boost library.

36 MATERIALS SCIENCE↗

The dynamical oscillation and propulsion of magnetic fields in the convective zone of a star. I - General considerations

Observations of the sun show that the magnetic flux of the large activity complexes emerges in localized sites in brief bursts at intervals of many days or a few weeks. The quantity of flux arriving at the surface suggests that the mean aximuthal field of the sun in the lower convective zone is not less than 3000 G and may perhaps be considerably more. Such a field inhibits the convective transport of heat. Hence there is a cool shadow on the upper side of the field, and that cool shadow presses downward so hard as to suppress the magnetic buoyancy, forcing the field to remain in the lower convective zone. The accumulation of heat below the field forces intruding fingers of gas up through the field, forming thermal plumes extending up to the visible surface. It is suggested that the process is intermittent, providing a thermal relaxation oscillation with a period of the order of one week. The activity complexes observed at the surface are the consequence of these eruptions of fluid and entrained field from the lower convective zone.

Parker, E. N.↗