Documentation Revision Date: 2021-12-08
Dataset Version: 1
Summary
This dataset is a companion to ABoVE: Level-4 WRF-STILT Particle Trajectories, 2016-2019 available at https://doi.org/10.3334/ORNLDAAC/1895.
There are 304,578 data files in netCDF (*.nc) organized in 32 TAR/GZIP archives. Also included are two companion files in media (*.mp4) format.
Citation
Henderson, J., M. Mountain, A. Dayalu, K. McKain, L. Hu, and T. Nehrkorn. 2021. ABoVE: Level-4 WRF-STILT Footprint Files for Circumpolar Receptors, 2016-2019. ORNL DAAC, Oak Ridge, Tennessee, USA. https://doi.org/10.3334/ORNLDAAC/1896
Table of Contents
- Dataset Overview
- Data Characteristics
- Application and Derivation
- Quality Assessment
- Data Acquisition, Materials, and Methods
- Data Access
- References
Dataset Overview
This dataset provides Weather Research and Forecasting (WRF) Stochastic Time-Inverted Lagrangian Transport (STILT) Footprint data products for receptors (observations) located at positions along flight paths and at various fixed observing sites at circumpolar locations at northern latitudes during 2016–2019. Each aircraft and station position is treated as an independent receptor in the WRF-STILT model in order to simulate the land surface influence on observed atmospheric constituents. The footprints are independent of chemical species and can be applied to different flux models and incorporated into formal inversion frameworks. The particle trajectories that determine the footprint field are constrained only by the outer edges of the WRF modeling domain. The measurements included in this data set are crucial for understanding changes in Arctic carbon cycling and the potential threats posed by the thawing of Arctic permafrost.
This dataset is a companion to ABoVE: Level-4 WRF-STILT Particle Trajectories, 2016-2019 available at https://doi.org/10.3334/ORNLDAAC/1895.
Project: Arctic-Boreal Vulnerability Experiment
The Arctic-Boreal Vulnerability Experiment (ABoVE) is a NASA Terrestrial Ecology Program field campaign being conducted in Alaska and western Canada, for ~10 years, starting in 2015. Research for ABoVE links field-based, process-level studies with geospatial data products derived from airborne and satellite sensors, providing a foundation for improving the analysis, and modeling capabilities needed to understand and predict ecosystem responses to, and societal implications of, climate change in the Arctic and Boreal regions.
Related Publication
Henderson, J.M., J. Eluszkiewicz, M.E. Mountain, T. Nehrkorn, R.Y.-W. Chang, A. Karion, J.B. Miller, C. Sweeney, N. Steiner, S.C. Wofsy, and C.E. Miller. 2015. Atmospheric transport simulations in support of the Carbon in Arctic Reservoirs Vulnerability Experiment (CARVE). Atmospheric Chemistry and Physics 15:4093-4116. https://doi.org/10.5194/acp-15-4093-2015
Related Datasets
CARVE Science Team. 2017. CARVE: L4 Gridded Particle Trajectories for WRF-STILT model, 2012-2016. ORNL DAAC, Oak Ridge, Tennessee, USA. https://doi.org/10.3334/ORNLDAAC/1430.
Henderson, J. 2018. Pre-ABoVE: Gridded Footprints from WRF-STILT Model, Barrow, Alaska, 1982-2011. ORNL DAAC, Oak Ridge, Tennessee, USA. https://doi.org/10.3334/ORNLDAAC/1544
Henderson, J., J.B. Miller, T. Nehrkorn, R.Y-W. Chang, C. Sweeney, N. Steiner, S.C. Wofsy, and C.E. Miller. 2017. CARVE: L4 Gridded Footprints from WRF-STILT model, 2012-2016. ORNL DAAC, Oak Ridge, Tennessee, USA. https://doi.org/10.3334/ORNLDAAC/1431.
Henderson, J., M. Mountain, A. Dayalu, K. McKain, L. Hu, and T. Nehrkorn. 2021. ABoVE: Level-4 WRF-STILT Particle Trajectories, 2016-2019. ORNL DAAC, Oak Ridge, Tennessee, USA. https://doi.org/10.3334/ORNLDAAC/1895.
Sweeney, C., and K. McKain. 2019. ABoVE: Atmospheric Profiles of CO, CO2 and CH4 Concentrations from Arctic-CAP, 2017. ORNL DAAC, Oak Ridge, Tennessee, USA. https://doi.org/10.3334/ORNLDAAC/1658.
Acknowledgments
This project received financial support from NASA’s Terrestrial Ecology Program (grants 80NSSC19M0105, NNX17AC61A, NNX17AE75G).
Data Characteristics
Spatial Coverage: Circumpolar between 30 degrees to 90 degrees north
Spatial Resolution: 0.1 to 0.5 degrees
Temporal Coverage: 2016-07-24 to 2019-12-31
Temporal Resolution: hourly
Study Area: All latitudes and longitudes given in decimal degrees.
Site | Westernmost Longitude | Easternmost Longitude | Northernmost Latitude | Southernmost Latitude |
---|---|---|---|---|
Circumpolar, Northern Hemisphere | -180 | 180 | 90 | 30 |
Data File Information
There are 304,578 data files in netCDF (*.nc) organized in 32 TAR/GZIP archives that provide footprint fields from WRF-STILT simulations for one receptor location defined by a unique latitude, longitude, altitude, and time coordinate. Each footprint field is a gridded representation of the cumulative positive surface flux contributions from 500 particles released per receptor as they are traced backward in time over a 10-day period (see the companion dataset, Henderson et al., 2021). The footprint is presented on a latitude, longitude, time grid and valid every hour backward in time from the STILT simulation start time, which is provided in the file name.
The files are named footYYYYxMMxDDxhhxmmxLATxLONxHEIGHT.nc, where
YYYY = year of file,
MM = month of file,
DD = day of file,
hh = hour of file in UTC,
mm = minute of file in UTC,
LAT = latitude of file in decimal degrees,
LON = longitude of file in decimal degrees, and
HEIGHT = height above ground level of file in meters.
For example, the file foot2013x06x25x04x00x65.1330Nx147.4539Wx00003.nc contains the modeled footprints for June 25, 2013 at 4:00 UTC. The observation was taken at receptor location 65.1330N, 127.4539W at 3 m above ground level.
The footprint files are grouped into archives by platform type (though some platforms are combined) and are characterized as either "low resolution" or "high resolution", referring to the resolution of the circumpolar footprint field (Table 1). For low-resolution files, the circumpolar footprint field above 30 degrees north (variable names beginning foot1) was generated on a 0.5-degree grid. For high-resolution files, the footprint field was generated on both 0.5-degree and 0.1-degree grids (variable names beginning foot1 and foot2, respectively). All footprint fields, except for those beginning footnearfield1 (which appears only in the low-resolution files), cover the circumpolar region (30N to 90N, 180E to 180W) at hourly temporal resolution.
The low-resolution files contain footprint fields on a circumpolar 0.5-degree grid (variable names beginning foot1) and a 0.1-degree grid (3-degree x 5-degree extent) local to each receptor location (variable names beginning footnearfield1). The contents for these files are the same as those generated for NASA’s CARVE campaign (Miller and Dinardo, 2012).
High-resolution files contain a new circumpolar 0.1-degree grid (variable names beginning foot1) in addition to the legacy 0.5-degree grids (variable names beginning foot2). For each of these resolutions in the high-resolution files, the fields are also resampled to increase spatial continuity in regions with sparse particles.
Also included are two companion files in media (*.mp4) format that illustrate the movement of 500 particles over a 10-day period as they converge at the receptor (observation) location: 69.6246N, 162.3022E. Animations show simulated particle trajectories starting at two times: 2015-04-24 0400 UTC and 2015-10-15 0200 UTC. Particle trajectories were estimated by simulating movement backward in time from the time and location of the receptor that is influenced by meteorological conditions driven by the WRF model, as well as a stochastic contribution. As simulated particles move across the globe, their path leaves a "footprint" (i.e., a two-dimensional field on the Earth's surface) that is proportional to the number of particles located in the lower half of the planetary boundary; thus, assumed to accumulate fluxes from the Earth's surface. The resulting footprint field shows the cumulative contribution of particles to the receptor location over the 10-day simulation. The WRF-STILT footprints illustrate the upwind areas that affect the greenhouse gas concentration measured at the receptor. See Henderson et al. (2015) for more information.
Table 1. Names and descriptions of the 32 TAR/GZIP archives that contain the data files. The OCO Receptor column indicates whether the receptor data were collected from the Orbiting Carbon Observatory-2 (OCO-2 Lite, v9). For non-OCO platforms, "PFP" refers to Programmable Flask Packages onboard aircraft originating from the listed site, and the remaining platforms are fixed sites collecting in situ samples of greenhouse gases.
File Name | Number of netCDF Files | Spatial Resolution | OCO Receptor | Platform & Date |
---|---|---|---|---|
ACG_2017_insitu-footprints.tar.gz | 14,320 | low | no | Alaska Coast Guard, in situ measurements, 2017 |
ACG_2017_PFP-footprints.tar.gz | 99 | low | no | Alaska Coast Guard, PFP measurements, 2017 |
ArcticCAP_2017_insitu-footprints.tar.gz | 45,450 | low | no | Arctic Carbon Aircraft Profiles, in situ measurements, 2017 |
ArcticCAP_2017_PFP-footprints.tar.gz | 331 | low | no | Arctic Carbon Aircraft Profiles, PFP measurements, 2017 |
ASCENDS_2017_insitu-footprints.tar.gz | 12,845 | high | no | Ascends/ABoVE 2017 Airborne Campaign, PFP measurements, 2017 |
ATom2_2017_insitu-footprints.tar.gz | 5667 | high | no | Atmospheric Tomography Mission (ATom), in situ measurements, January-February 2017 |
ATom2_2017-2019-PFP-footprints.tar.gz | 59 | high | no | Atmospheric Tomography Mission (ATom), PFP measurements, January- February 2017 |
ATom3_2017_insitu-footprints.tar.gz | 5598 | low | no | Atmospheric Tomography Mission (ATom), in situ measurements, September-October 2017 |
ATom3_2018_PFP-footprints.tar.gz | 31 | low | no | Atmospheric Tomography Mission (ATom), PFP measurements, September-October 2018 |
ATom4_2017-2019_PFP-footprints.tar.gz | 43 | high | no | Atmospheric Tomography Mission (ATom), PFP measurements, 2017-2019 |
ATom4_2018_insitu-footprints.tar.gz | 6011 | high | no | Atmospheric Tomography Mission (ATom), in situ measurements, April-May 2018 |
BRW_2017-2019_PFP-footprints.tar.gz | 349 | high | no | Barrow Atmospheric Baseline Observatory, PFP measurements, 2017-2019 |
CBA_2017-2019_PFP-footprints.tar.gz | 306 | high | no | Cold Bay Alaska, PFP measurements, 2017-2019 |
EC-BRW-CRV_insitu-footprints.tar.gz | 9844 | high | no | Environment Canada + Barrow Atmospheric Baseline Observatory + Carbon in Arctic Reservoirs Vulnerability Experiment, 2019 |
ECCC_2019-footprints.tar.gz | 2000 | high | no | Environment and Climate Change Canada, 2017-2019 |
ESP_2017-2019_PFP-footprints.tar.gz | 765 | high | no | Estevan Point British Columbia, PFP measurements, 2017-2019 |
ETL_2017-2019_PFP-footprints.tar.gz | 420 | high | no | East Trout Lake Saskatchewan, PFP measurements, 2017-2019 |
LEF_2017-2019_PFP-footprints.tar.gz | 717 | high | no | Park Falls Wisconsin, PFP measurements, 2017-2019 |
NSA-7800_2016-footprints.tar.gz | 7800 | low | no | Modeled using v391 terrain heights, North Slope of Alaska-7800, 2016 |
NSA-7802_2016-footprints.tar.gz | 7802 | low | no | Modeled using v351 terrain heights, North Slope of Alaska-7802, 2016 |
OCO2-201700-d01-footprints.tar.gz | 22,061 | high | yes | WRF model domain d01, January-April and August-December 2017 |
OCO2-201700-d02-footprints.tar.gz | 23,075 | high | yes | WRF model domain d02, January-May and August-December 2017 |
OCO2-201700-d03-footprints.tar.gz | 10,153 | high | yes | WRF model domain d03, January-May and August-December 2017 |
OCO2-201705-d01-footprints.tar.gz | 22,230 | high | yes | WRF model domain d01, May 2017 |
OCO2-201706-d01-footprints.tar.gz | 25,675 | high | yes | WRF model domain d01, June 2017 |
OCO2-201706-d02-footprints.tar.gz | 35,217 | high | yes | WRF model domain d02, June 2017 |
OCO2-201706-d03-footprints.tar.gz | 12,675 | high | yes | WRF model domain d03, June 2017 |
OCO2-201707-d01-footprints.tar.gz | 29,926 | high | yes | WRF model domain d01, July 2017 |
OCO2-201707-d02-footprints.tar.gz | 35,061 | high | yes | WRF model domain d02, July 2017 |
OCO2-201707-d03-footprints.tar.gz | 12,428 | high | yes | WRF model domain d03, July 2017 |
OCO2-2018-particles.tar.gz | 572 | high | yes | OCO-2, 2018 |
PFA_2017-2019_PFP-footprints.tar.gz | 498 | high | no | Poker Flat Alaska, PFP measurements, 2017-2019 |
Data File Details
Fill values or missing data are represented by -1.0E34 for all variables.
Table 2. Variables in the data files.
Variable | Units | Description |
---|---|---|
All Footprint Files | ||
ident | char | Identifier string |
nchar | 1 | Numeric identifier |
origagl | meters | Original receptor height above ground before rounding for STILT |
origlat | degrees_north | Original receptor latitude |
origlon | degrees_east | Original receptor longitude |
origutctime | UTC time | Original receptor time |
origutctimeformat | char | Format string for original receptor time |
foot1 | ppm per (μmol m-2 s-1) | Gridded STILT footprint in time, latitude, longitude. Resolution is 0.5 degree for low-resolution files and 0.1 degree for high-resolution files |
foot1date | days since 2000-01-01 00:00:00 UTC | Date of foot1 |
foot1hr | hours | Hours back from STILT start time encoded in file name |
foot1lat | degrees_north | Degrees latitude of center of grid cells |
foot1lon | degrees_east | Degrees longitude of center of grid cells |
footnearfield1 | ppm per (μmol m-2 s-1) | Gridded STILT footprint at 0.1 degree resolution near receptor location. |
footnearfield1date | days since 2000-01-01 00:00:00 UTC | Date for 'footnearfield1' |
footnearfield1hr | hours | Hours back from STILT start time for 'footnearfield1' |
footnearfield1lat | degrees_north | Degrees latitude of center of grid cells |
footnearfield1lon | degrees_east | Degrees longitude of center of grid cells |
High-Resolution Files Only | ||
foot1_resampled | ppm per (μmol m-2 s-1) | Aggregates particle footprints on a x,y,time grid starting at STILT start time |
foot1_resampledlon | degrees_east | Degrees longitude of center of grid cells |
foot1_resampledlat | degrees_north | Degrees latitude of center of grid cells |
foot1_resampleddate | days since 2000-01-01 00:00:00 UTC | Date for resampled time steps |
foot1_resampledhr | hours | Hours back from STILT start time |
foot1_resampledfactors | 1 | Factors used to calculate resampled footprint. See variable attributes for (a) the resampling (mean/med/max) method, (b) the spread (sqrtN/sqrtT) method, and (c) how the resampling and spread methods were combined (maximum of two, average, resample only, spread only). |
foot1_resampledfactorsnames | char | Names of the resampling factors: "resampling", "spread", "combined" |
foot1_resampledfactorsdate | days since 2000-01-01 00:00:00 UTC | Date for resampled time steps |
foot2 | ppm per (μmol m-2 s-1) | Aggregates particle footprints on a x,y,time grid starting at STILT start time. Resolution is 0.5 degree. |
foot2lon | degrees_east | Degrees longitude of center of grid cells |
foot2lat | degrees_north | Degrees latitude of center of grid cells |
foot2date | days since 2000-01-01 00:00:00 UTC | Date for resampled time steps |
foot2hr | hours | Hours back from STILT start time |
foot2_resampled | ppm per (μmol m-2 s-1) | Aggregates particle footprints on a x,y,time grid starting at STILT start time |
foot2_resampledlon | degrees_east | Degrees longitude of center of grid cells |
foot2_resampledlat | degrees_north | Degrees latitude of center of grid cells |
foot2_resampleddate | days since 2000-01-01 00:00:00 UTC | Date for resampled time steps |
foot2_resampledhr | hours | Hours back from STILT start time |
foot2_resampledfactors | 1 | Factors used to calculate resampled footprint. See variable attributes for (a) the resampling (mean/med/max) method, (b) the spread (sqrtN/sqrtT) method, and (c) how the resampling and spread methods were combined (maximum of two, average, resample only, spread only). |
foot2_resampledfactorsnames | char | Names of the resampling factors: "resampling", "spread", "combined" |
foot2_resampledfactorsdate | days since 2000-01-01 00:00:00 UTC | Date for resampled time steps |
Application and Derivation
WRF-STILT particle files and footprints are independent of chemical species, but they have supported accurate estimates of CO2 and CH4 surface-atmosphere fluxes using airborne and tower observations. Simulated CO2 mole fractions from the Polar Vegetation Photosynthesis and Respiration Model (PolarVPRM; Luus and Lin, 2015) based on WRF-STILT footprints show strong agreement with tower observations, suggesting that the WRF-STILT model does a good job representing the meteorology of the region (Karion et al., 2016).
It is recommended that users evaluate both the raw foot1 and the resampled foot1 fields, although the resampled field is intended to be the best product. For the high-resolution files, the legacy raw 0.5-degree foot2 field should be used for consistency with prior CARVE and ABoVE-era files.
Quality Assessment
Preliminary analysis demonstrated overall agreement between WRF outputs and quality-controlled surface and radiosonde observations. Analysis of STILT footprints for CARVE that followed a similar procedure showed realistic seasonal variability and good agreement with tower observations, indicating that WRF-STILT footprints are of high quality and support accurate estimates of CO2 and CH4 surface-atmosphere fluxes using CARVE observations (Henderson et al., 2015).
Data Acquisition, Materials, and Methods
This project sought to model the movement of greenhouse gases from the land-surface emissions in the atmosphere using the WRF-STILT coupled model. Location data from aircraft samples and flux tower locations were treated as receptors in the Stochastic Time-Inverted Lagrangian Transport (STILT) model (Lin et al., 2003). Atmospheric motions were driven by meteorological fields from the Weather and Research Forecasting (WRF) model (Skamarock and Klemp 2008). The WRF model was configured to generate high-quality, high-resolution meteorological fields over the Arctic and boreal Alaska and Northwest Canada. The WRF model as run for this project closely follows the model configuration of Nehrkorn et al. (2018). The WRF-STILT modeling framework is more broadly described in Henderson et al. (2015). For both low- and high-resolution fields described here, WRF v3.9.1 and its improved terrain representation were used for all files except for the file NSA-7802_2016-footprints.tar.gz, which used the WRF v3.5.1 terrain heights.
STILT is a Lagrangian particle dispersion model that is applied backward in time from a measurement location (the "receptor" location), to create the adjoint of the transport model in the form of a "footprint" field (Nehrkorn et al., 2010; Henderson et al., 2015). The footprint, with units of mixing ratio (ppm of CO2; ppb of CH4) per (μmol m-2 s-1), quantifies the influence of upwind surface fluxes on concentrations measured at the receptor and is computed by counting the number of particles in a surface-influenced volume and the time spent in that volume (e.g., Fig 1). The resulting footprint is a gridded product that illustrates the areas over time steps of the simulation that contribute to particle concentrations measured at a given location, altitude, and time.
In the companion dataset (Henderson et al., 2021), the particle trajectory files (i.e., netCDF files beginning stilt) that correspond to the low-resolution footprint files (i.e., netCDF files beginning foot) contain a copy of the footprint fields. The footprint field is not reproduced in the particle files that correspond to the high-resolution footprint files.
To fill data in sparse regions, a resampling/smoothing/spreading algorithm was applied to the circumpolar high-resolution STILT footprints. This algorithm was needed to compensate for under-sampling that can result in incomplete, patchy footprint fields. This smoothing step was applied to the raw gridded footprint fields (i.e., computed by gridding the original particles footprints on the fine footprint mesh). The smoothing length scale was determined for each back trajectory time step from the spread of the particles. This smoothing length was then compared to a separate length scale corresponding to the median displacement of particles between footprint time steps at that time step. By default, the maximum of the two lengths was used from resampling (method = “max”). However, other options for setting the resampling scale included: averaging the two length scales (“avg”), using the spread distance only (“spread”), or the displacement distance only (“resample” or “med”). The resampling method employed is documented in the attributes for foot*_resampledfactors variables. These variables provide the resampling factors for each time step. A similar method is described by Fasoli et al. (2018), who employed spreading with a kernel density estimator applied to the footprints of each particle.
Data Access
These data are available through the Oak Ridge National Laboratory (ORNL) Distributed Active Archive Center (DAAC).
ABoVE: Level-4 WRF-STILT Footprint Files for Circumpolar Receptors, 2016-2019
Contact for Data Center Access Information:
- E-mail: uso@daac.ornl.gov
- Telephone: +1 (865) 241-3952
References
Fasoli, B., J.C. Lin, D.R. Bowling, L. Mitchell, and D. Mendoza. 2018. Simulating atmospheric tracer concentrations for spatially distributed receptors: updates to the Stochastic Time-Inverted Lagrangian Transport model's R interface (STILT-R version 2). Geoscientific Model Development 11:2813–2824. https://doi.org/10.5194/gmd-11-2813-2018
Henderson, J.M., J. Eluszkiewicz, M.E. Mountain, T. Nehrkorn, R.Y.-W. Chang, A. Karion, J.B. Miller, C. Sweeney, N. Steiner, S.C. Wofsy, and C.E. Miller. 2015. Atmospheric transport simulations in support of the Carbon in Arctic Reservoirs Vulnerability Experiment (CARVE). Atmospheric Chemistry and Physics 15:4093-4116. https://doi.org/10.5194/acp-15-4093-2015
Henderson, J., M. Mountain, A. Dayalu, K. McKain, L. Hu, and T. Nehrkorn. 2021. ABoVE: Level-4 WRF-STILT Particle Trajectories, 2016-2019. ORNL DAAC, Oak Ridge, Tennessee, USA. https://doi.org/10.3334/ORNLDAAC/1895
Karion, A., C. Sweeney, J.B. Miller, A.E. Andrews, R. Commane, S. Dinardo, J.M. Henderson, J. Lindaas, J.C. Lin, K.A. Luus, T. Newberger, P. Tans, S.C. Wofsy, S. Wolter, and C.E. Miller. 2016. Investigating Alaskan methane and carbon dioxide fluxes using measurements from the CARVE tower. Atmos. Chem. Phys. 16:5383-5398. https://doi.org/10.5194/acp-16-5383-2016
Lin, J. C., C. Gerbig, S.C. Wofsy, A.E. Andrews, B.C. Daube, K.J. Davis, and C.A. Grainger. 2003. A near-field tool for simulating the upstream influence of atmospheric observations: The Stochastic Time-Inverted Lagrangian Transport (STILT) model. J. Geophysical Research 108:4493. https://doi.org/10.1029/2002JD003161
Luus, K.A. and J.C. Lin. 2015. The Polar Vegetation Photosynthesis and Respiration Model: a parsimonious, satellite-data-driven model of high-latitude CO2 exchange. Geoscientific Model Development 8:2655–2674. https://doi.org/10.5194/gmd-8-2655-2015
Miller, C.E., and S.J. Dinardo, S.J. 2012. CARVE: The Carbon in Arctic Reservoirs Vulnerability Experiment. 2012 IEEE Aerospace Conference. http://dx.doi.org/10.1109/AERO.2012.6187026
Nehrkorn, T., J. Henderson, M.E. Mountain, Y. Barrera, J.D. Hegarty, M.R. Sargent, A.E. Andrews, B. Baier and S.C. Wofsy. 2018. Evaluation of recent WRF options for modeling atmospheric transport of greenhouse gases at regional and urban scales. 2018 AGU Fall Meeting, Washington, DC., 10-14 December 2018. Abstract #B21J-2464. https://ui.adsabs.harvard.edu/abs/2018AGUFM.B21J2464N/abstract
Nehrkorn, T., J. Eluszkiewicz, S.C. Wofsy, J.C. Lin, C. Gerbig, M. Longo, and S. Freitas. 2010. Coupled weather research and forecasting-stochastic time-inverted lagrangian transport (WRF-STILT) model. Meteorology and Atmospheric Physics 107:51-64. https://doi.org/10.1007/s00703-010-0068-x
Skamarock, W.C. and J.B. Klemp. 2008. A time-split nonhydrostatic atmospheric model for weather research and forecasting applications. Journal of Computational Physics 227:3465-3485. https://doi.org/10.1016/j.jcp.2007.01.037