New light element opacities from the Los Alamos atomic code
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New Light Element Opacities from the Los Alamos ATOMIC code James Colgan 1 , D. P. Kilcrease 1 , N. H. Magee, Jr. 1 , J. Abdallah, Jr. 1 , M. E. Sherrill 1 , C. J. Fontes 2 , and H. L. Zhang 2 Introduction 1 Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA; 2 Computational Physics Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA The ATOMIC code [4] • The need for light-element opacities for plasmas in local-thermodynamic equilibrium (LTE) has been recognized for many years. Such data are one of the crucial components in stellar modeling, and in many efforts to model high-energy density plasmas. • Many years’ work at Los Alamos resulted in a comprehensive light-element opacity database generated with the LEDCOP code [1]. The LEDCOP code provided opacities for Z=1-30, and the data were made publicly available via the webpage http://www.t4.lanl.gov/cgi-bin/opacity/tops.pl . This resource also allowed opacities to be generated for arbitrary mixtures (as well as pre-calculated mixtures of astrophysical interest). • The LEDCOP data were usually found to compare quite well with other opacity database efforts, such as the LLNL OPAL database [2], and the UK Opacity Project (OP) efforts [3], which both provide opacity data for primarily astrophysical use. However, it was desirable to implement a new opacity capability that contained better atomic physics data, better plasma physics models, and extended the range of temperatures and densities covered. • We provide an overview of our new LTE opacity efforts and present some examples of comparisons with previous LANL calculations, and with other opacity code data. Although our calculations produce and tabulate frequency-resolved opacity data (as well as data binned into multigroups), we compare the Rosseland-mean opacity in all examples below. LA-UR-11-01559 Conclusions & Future Plans H and He opacities Comparisons for a C/H mixture Using the Los Alamos TOPS code, it is also straightforward to compute the opacity from a mixture of elements. Below we compare the mean opacity for a C/H mixture with an OP calculation (right-hand side). In standard astrophysical terminology, the mass fraction of H is X=0.9 and the fraction of C is Z=0.1. The agreement is again good, and the characteristic double -peak structure is evident. Rosseland mean opacities for a C/H mixture. The left-hand side shows our ATOMIC & LEDCOP calculations and the right-hand side shows OP & OPAL calculations [obtained from 3]. • A new Los Alamos LTE opacity capability has been used to generate new opacity tables for Z=1-10. The data in these tables include significant improvements in the atomic data and the EOS model used in our previous opacity calculations. • Detailed comparisons with other opacity databases for selected elements find very good overall agreement for mean opacities. Our new data will eventually supersede the OPLIB data available from our webpage: http://www.t4.lanl.gov/cgi-bin/opacity/tops.pl • In the future we plan to provide detailed tables for mid-Z elements (Z=11-30). In particular, we will initially focus on Fe, which is of great astrophysical importance. 4.0 4.5 5.0 5.5 6.0 6.5 7.0 7.5 8.0 8.5 9.0 log (T) (K) -2 -1 0 1 2 3 4 5 6 log (Opacity) (cm 2 /g) OP OPAL ATOMIC H log R=+1 log R=-8 4.0 4.5 5.0 5.5 6.0 6.5 7.0 7.5 8.0 8.5 9.0 log (T) (K) -1 0 1 2 3 4 5 log (Opacity) (cm 2 /g) OP OPAL ATOMIC He log R=+1 log R=-8 For He, we find again good agreement between ATOMIC and OP/OPAL calculations, down to the lowest temperatures calculated (near 0.5 eV). We note that, in this region, factors such as Rayleigh scattering, free-free absorption from He - , and neutral broadening all make significant contributions to the mean opacity. 3.5 4 4.5 5 5.5 6 6.5 7 7.5 log (T) -1 0 1 2 3 4 log (κ) C/H (ATOMIC) C/H (LEDCOP) C/H opacity (mass fractions: X=0.9, Z=0.1) log R= -1 -2 -3 -4 -6 References [1] ] N. H. Magee et al, Astronomical Society of the Pacific Conference Series, 78, 51 (1995). [2] F. J. Rogers and C. A. Iglesias, Ap. JS 79, 507 (1992); http://opalopacity.llnl.gov [3] N. R. Badnell et al, Mon, Not. R. Astron. Soc, 360, 458-464 (2005); M. J. Seaton and N. R. Badnell, Mon, Not. R. Astron. Soc, 354, 457-465 (2004). [4] N. H. Magee, et al, 14 th Topical Conference on Atomic Processes in Plasmas, Eds: J. S. Cohen, S. Mazevet, and D. P. Kilcrease, (New York: AIP), pp168-179 (2004). [5] R. D. Cowan, The Theory of Atomic Structure and Spectra (Berkeley, CA: University of California Press). [6] P. Hakel and D. P. Kilcrease, 14 th Topical Conference on Atomic Processes in Plasmas, Eds: J. S. Cohen, S. Mazevet, and D. P. Kilcrease, (New York: AIP), pp190-202 (2004). The Los Alamos National Laboratory is operated by Los Alamos National Security, LLC for the National Nuclear Security Administration of the U.S. Department of Energy under Contract No. DE-AC5206NA25396. 4.0 4.5 5.0 5.5 6.0 6.5 7.0 7.5 8.0 8.5 9.0 log (T) (K) -2 -1 0 1 2 3 4 5 6 log (Opacity) (cm 2 /g) OP OPAL ATOMIC O log R=+1 log R=-8 4.0 4.5 5.0 5.5 6.0 6.5 7.0 7.5 8.0 8.5 9.0 log (T) (K) -2 -1 0 1 2 3 4 5 6 log (Opacity) (cm 2 /g) OP OPAL ATOMIC C log R=+1 log R=-8 3.6 3.7 3.8 3.9 4.0 4.1 4.2 4.3 4.4 4.5 log (T) (K) -7 -6 -5 -4 -3 -2 -1 0 1 log (Opacity) (cm 2 /g) OP OPAL ATOMIC He log R=+1 log R=-1 log R=-5 Below we compare our new Rosseland mean opacities for pure H and pure He with those from the OP [3] and OPAL [2] databases. The pure H calculations include contributions from H - ions, which make an important contribution at low temperatures. Although our opacity table calculations are usually made for a grid of specified temperature/η points, (where η is the electron degeneracy parameter, which is directly related to the electron density through a Fermi integral), we present opacities below for constant R values as a function of the electron temperature. This is a commonly used method of presenting opacity data in astrophysics, with R related to the mass density via R=ρ(g/cc)/[10 -6 T(K)]. The overall agreement between ATOMIC and the OP & OPAL calculations is very good. A few exceptions are observed. For example, for H at temperatures of log(T)~5.2 the differences in mean opacity are due to EOS differences between the calculations. In this region, the H excited state populations are very sensitive to the EOS model used, as previously noted [3]. • Rosseland mean opacities for pure H (above) and He (right figures) as a function of temperature. We compare our ATOMIC calculations (blue) to OP calculations (black curves) and OPAL calculations (red curves). ATOMIC is a multi-purpose kinetics and spectroscopic code which can calculate a range of quantities (such as ionization balance, opacities, and emissivities) for LTE or NLTE conditions of interest. The ATOMIC LTE opacity efforts represents a considerable improvement over our previous opacity calculations from the LEDCOP code. Some of the major improvements are listed below. Ab-initio atomic structure calculations from the CATS semi-relativistic code[5] are used to generate energy levels and oscillator strengths for large sets of fine-structure levels for the ions of interest. CATS is based on Cowan’s original structure codes[5]. Recent improvements and parallelization of the code have allowed very large structure calculations to be performed, with some ion stages including millions of energy levels. ATOMIC incorporates an improved equation-of-state (EOS) model (ChemEOS), based on the chemical picture [6]. This model uses the free-energy minimization technique and an occupation probability formalism. Ideal and non-ideal contributions to the total free energy are included, incorporating plasma microfield effects, strong coupling, and hard-sphere descriptions of the finite atomic size. Considerable efforts have been made to include a consistent line-broadening description that is valid for a wide range of conditions. For example, we include Stark broadening, neutral atom broadening, and line blending near bound-free absorption edges. At high densities, we also include electron degeneracy and Pauli blocking effects. C and O comparisons In these figures we compare our C and O opacity data with OP and OPAL data. Overall, the agreement is again good. The differences at moderately high temperatures (log (T) ~ 6 for C ) appear to be due to differences in the EOS. Differences in the atomic structure used will also affect the mean opacities, especially at low temperatures. At low temperatures, clear differences are also found, with, in many cases, all three approaches predicting a somewhat different mean opacity. We note that our current C calculations also include the free-free contribution from C - .
description
Poster presented by James Colgan et al. (LLNL) at the 17th International Conference on Atomic Processes in Plasmas, Queen's University Belfast, 18-22 July 2011
Transcript of New light element opacities from the Los Alamos atomic code
New Light Element Opacities from the Los Alamos ATOMIC code
James Colgan1, D. P. Kilcrease1, N. H. Magee, Jr. 1, J. Abdallah, Jr.1, M. E. Sherrill1, C. J. Fontes2, and H. L. Zhang2
Introduction
1Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA; 2Computational Physics Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
The ATOMIC code [4]
• The need for light-element opacities for plasmas in local-thermodynamic equilibrium (LTE) has been recognized for many years. Such data are one of the crucial components in stellar modeling, and in many efforts to model high-energy density plasmas.
• Many years’ work at Los Alamos resulted in a comprehensive light-element opacity database generated with the LEDCOP code [1]. The LEDCOP code provided opacities for Z=1-30, and the data were made publicly available via the webpage http://www.t4.lanl.gov/cgi-bin/opacity/tops.pl. This resource also allowed opacities to be generated for arbitrary mixtures (as well as pre-calculated mixtures of astrophysical interest).
• The LEDCOP data were usually found to compare quite well with other opacity database efforts, such as the LLNL OPAL database [2], and the UK Opacity Project (OP) efforts [3], which both provide opacity data for primarily astrophysical use. However, it was desirable to implement a new opacity capability that contained better atomic physics data, better plasma physics models, and extended the range of temperatures and densities covered.
• We provide an overview of our new LTE opacity efforts and present some examples of comparisons with previous LANL calculations, and with other opacity code data. Although our calculations produce and tabulate frequency-resolved opacity data (as well as data binned into multigroups), we compare the Rosseland-mean opacity in all examples below.
LA-UR-11-01559
Conclusions & Future Plans
H and He opacities
Comparisons for a C/H mixture Using the Los Alamos TOPS code, it is also straightforward to compute the opacity from a mixture of elements. Below we compare the mean opacity for a C/H mixture with an OP calculation (right-hand side). In standard astrophysical terminology, the mass fraction of H is X=0.9 and the fraction of C is Z=0.1. The agreement is again good, and the characteristic double-peak structure is evident.
Rosseland mean opacities for a C/H mixture. The left-hand side shows our ATOMIC & LEDCOP calculations and the right-hand side shows OP & OPAL calculations [obtained from 3].
• A new Los Alamos LTE opacity capability has been used to generate new opacity tables for Z=1-10. The data in these tables include significant improvements in the atomic data and the EOS model used in our previous opacity calculations.
• Detailed comparisons with other opacity databases for selected elements find very good overall agreement for mean opacities. Our new data will eventually supersede the OPLIB data available from our webpage: http://www.t4.lanl.gov/cgi-bin/opacity/tops.pl
• In the future we plan to provide detailed tables for mid-Z elements (Z=11-30). In particular, we will initially focus on Fe, which is of great astrophysical importance.
4.0 4.5 5.0 5.5 6.0 6.5 7.0 7.5 8.0 8.5 9.0log (T) (K)
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log R=+1
log R=-8
For He, we find again good agreement between ATOMIC and OP/OPAL calculations, down to the lowest temperatures calculated (near 0.5 eV).
We note that, in this region, factors such as Rayleigh scattering, free-free absorption from He-, and neutral broadening all make significant contributions to the mean opacity.
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C/H opacity (mass fractions: X=0.9, Z=0.1)
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References [1] ] N. H. Magee et al, Astronomical Society of the Pacific Conference Series, 78, 51 (1995). [2] F. J. Rogers and C. A. Iglesias, Ap. JS 79, 507 (1992); http://opalopacity.llnl.gov [3] N. R. Badnell et al, Mon, Not. R. Astron. Soc, 360, 458-464 (2005); M. J. Seaton and N. R. Badnell, Mon, Not. R. Astron. Soc, 354, 457-465 (2004). [4] N. H. Magee, et al, 14th Topical Conference on Atomic Processes in Plasmas, Eds: J. S. Cohen, S. Mazevet, and D. P. Kilcrease, (New York: AIP), pp168-179 (2004). [5] R. D. Cowan, The Theory of Atomic Structure and Spectra (Berkeley, CA: University of California Press). [6] P. Hakel and D. P. Kilcrease, 14th Topical Conference on Atomic Processes in Plasmas, Eds: J. S. Cohen, S. Mazevet, and D. P. Kilcrease, (New York: AIP), pp190-202 (2004).
The Los Alamos National Laboratory is operated by Los Alamos National Security, LLC for the National Nuclear Security Administration of the U.S. Department of Energy under Contract No. DE-AC5206NA25396.
4.0 4.5 5.0 5.5 6.0 6.5 7.0 7.5 8.0 8.5 9.0log (T) (K)
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log R=+1
log R=-8
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log R=+1
log R=-1
log R=-5
Below we compare our new Rosseland mean opacities for pure H and pure He with those from the OP [3] and OPAL [2] databases. The pure H calculations include contributions from H- ions, which make an important contribution at low temperatures. Although our opacity table calculations are usually made for a grid of specified temperature/η points, (where η is the electron degeneracy parameter, which is directly related to the electron density through a Fermi integral), we present opacities below for constant R values as a function of the electron temperature. This is a commonly used method of presenting opacity data in astrophysics, with R related to the mass density via R=ρ(g/cc)/[10-6 T(K)].
The overall agreement between ATOMIC and the OP & OPAL calculations is very good. A few exceptions are observed. For example, for H at temperatures of log(T)~5.2 the differences in mean opacity are due to EOS differences between the calculations. In this region, the H excited state populations are very sensitive to the EOS model used, as previously noted [3].
• Rosseland mean opacities for pure H (above) and He (right figures) as a function of temperature. We compare our ATOMIC calculations (blue) to OP calculations (black curves) and OPAL calculations (red curves).
ATOMIC is a multi-purpose kinetics and spectroscopic code which can calculate a range of quantities (such as ionization balance, opacities, and emissivities) for LTE or NLTE conditions of interest. The ATOMIC LTE opacity efforts represents a considerable improvement over our previous opacity calculations from the LEDCOP code. Some of the major improvements are listed below.
Ab-initio atomic structure calculations from the CATS semi-relativistic code[5] are used to generate energy levels and oscillator strengths for large sets of fine-structure levels for the ions of interest. CATS is based on Cowan’s original structure codes[5]. Recent improvements and parallelization of the code have allowed very large structure calculations to be performed, with some ion stages including millions of energy levels.
ATOMIC incorporates an improved equation-of-state (EOS) model (ChemEOS), based on the chemical picture [6]. This model uses the free-energy minimization technique and an occupation probability formalism. Ideal and non-ideal contributions to the total free energy are included, incorporating plasma microfield effects, strong coupling, and hard-sphere descriptions of the finite atomic size.
Considerable efforts have been made to include a consistent line-broadening description that is valid for a wide range of conditions. For example, we include Stark broadening, neutral atom broadening, and line blending near bound-free absorption edges. At high densities, we also include electron degeneracy and Pauli blocking effects.
C and O comparisons
In these figures we compare our C and O opacity data with OP and OPAL data. Overall, the agreement is again good. The differences at moderately high temperatures (log (T) ~ 6 for C ) appear to be due to differences in the EOS. Differences in the atomic structure used will also affect the mean opacities, especially at low temperatures.
At low temperatures, clear differences are also found, with, in many cases, all three approaches predicting a somewhat different mean opacity. We note that our current C calculations also include the free-free contribution from C-.
