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At least 19 records

Forward flux sampling calculation of homogeneous nucleation rates from aqueous NaCl solutions

We used molecular dynamics simulations and the path sampling technique known as forward flux sampling to study homogeneous nucleation of NaCl crystals from supersaturated aqueous solutions at 298 K and 1 bar. Nucleation rates were obtained for a range of salt concentrations for the Joung-Cheatham NaCl force field combined with the Extended Simple Point Charge (SPC/E) water model. The calculated nucleation rates are significantly lower than the available experimental measurements. The estimates for the nucleation rates in this work do not rely on classical nucleation theory, but the pathways observed in the simulations suggest that the nucleation process is better described by classical nucleation theory than an alternative interpretation based on Ostwald’s step rule, in contrast to some prior simulations of related models. In addition to the size of NaCl nucleus, we find that the crystallinity of a nascent cluster plays an important role in the nucleation process. Nuclei with high crystallinity were found to have higher growth probability and longer lifetimes, possibly because they are less exposed to hydration water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Specimen sizing and remaining life sample calculations for high temperature reactor material surveillance

Advanced high-temperature nuclear reactors rely on structural components that will operate for decades under combined mechanical, thermal, and environmental loading. Materials surveillance programs are a promising strategy for managing the resulting uncertainty in long-term structural integrity by monitoring degradation in service using passively actuated mechanical test articles. Previous reports have developed a simplified, spreadsheetimplementable framework for sizing these test articles and for inferring accumulated creep damage and remaining life from ex-situ test data. This report advances that work toward practical deployment by providing a sample-problem book: a collection of worked, end-toend examples in which the ASME Section III, Division 5 design analysis of a representative high-temperature reactor component is carried through to a sized surveillance article, verified with detailed finite-element analysis, and concluded with a remaining-life assessment based on an assumed ex-situ creep-rate measurement on the retrieved specimen. The report also summarizes ongoing ANL engagement with ASTM Committee E10 on Nuclear Technology and Applications toward drafting a standard covering surveillance procedures for advanced reactors.

Barua, Bipul (ORCID:0000000247184113)↗

Lifetime Energy and Environmental Impacts of Insulation Materials in Commercial Building Applications – Assessment Methodology and Sample Calculations

Application of insulation materials to building envelopes is a relatively easy and effective way of reducing energy consumption for space conditioning and, consequently, limiting the negative environmental impacts from the buildings sector. While insulation materials have a positive impact on the environment by reducing energy consumption in buildings, they also have some negative environmental impacts associated with their ‘embodied energy’. The total lifetime environmental impacts of insulation materials are a summation of: (1) direct impacts due to their embodied energy, and (2) indirect or environmental impacts avoided due to the reduced building energy consumption. It is important to identify insulation materials for buildings that will result in minimum negative environmental impacts. The objective of this project was to perform an assessment of the lifetime energy and environmental impacts of building insulation materials based on a previously developed protocol. The developed protocol was used for calculating the lifetime environmental impacts of selected insulation materials. Two Excel-based tools were developed: 1) to calculate embodied energy and GWP (equivalent CO 2 emissions) of insulation materials, and 2) to estimate energy savings and avoided environmental impacts due to the use of insulation materials in buildings. The direct environmental impacts were estimated using data from existing literature and life cycle analysis software; the indirect impacts were based on simulations of prototype whole-building models. This report summarizes the simulation study based on the recommendations of a previously developed protocol (A protocol for lifetime energy and environmental impact assessment of building insulation materials) by Shrestha et al., 2014. It also discusses a simplified algorithm based technique developed to quantify energy savings potential without requiring whole-building energy simulations. The report describes a proposed protocol that is intended to provide a comprehensive list of factors to be considered in evaluating the direct and indirect environmental impacts of building insulation materials, as well as detailed descriptions of standardized calculation methodologies to determine those impacts. Estimating the energy savings impact of insulation materials for the buildings in United States was an important aspect of this recommendation and comparative analyses of selected insulation materials were performed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

A generalized 2D pencil beam scaling algorithm for proton dose calculation in heterogeneous slab geometries

Purpose: Pencil beam algorithms are commonly used for proton therapy dose calculations. Szymanowski and Oelfke ['Two-dimensional pencil beam scaling: An improved proton dose algorithm for heterogeneous media,' Phys. Med. Biol. 47, 3313-3330 (2002)] developed a two-dimensional (2D) scaling algorithm which accurately models the radial pencil beam width as a function of depth in heterogeneous slab geometries using a scaled expression for the radial kernel width in water as a function of depth and kinetic energy. However, an assumption made in the derivation of the technique limits its range of validity to cases where the input expression for the radial kernel width in water is derived from a local scattering power model. The goal of this work is to derive a generalized form of 2D pencil beam scaling that is independent of the scattering power model and appropriate for use with any expression for the radial kernel width in water as a function of depth. Methods: Using Fermi-Eyges transport theory, the authors derive an expression for the radial pencil beam width in heterogeneous slab geometries which is independent of the proton scattering power and related quantities. The authors then perform test calculations in homogeneous and heterogeneous slab phantoms using both the original 2D scaling model and the new model with expressions for the radial kernel width in water computed from both local and nonlocal scattering power models, as well as a nonlocal parameterization of Moliere scattering theory. In addition to kernel width calculations, dose calculations are also performed for a narrow Gaussian proton beam. Results: Pencil beam width calculations indicate that both 2D scaling formalisms perform well when the radial kernel width in water is derived from a local scattering power model. Computing the radial kernel width from a nonlocal scattering model results in the local 2D scaling formula under-predicting the pencil beam width by as much as 1.4 mm (21%) at the depth of the Bragg peak for a 220 MeV proton beam in homogeneous water. This translates into a 32% dose discrepancy for a 5 mm Gaussian proton beam. Similar trends were observed for calculations made in heterogeneous slab phantoms where it was also noted that errors tend to increase with greater beam penetration. The generalized 2D scaling model performs well in all situations, with a maximum dose error of 0.3% at the Bragg peak in a heterogeneous phantom containing 3 cm of hard bone. Conclusions: The authors have derived a generalized form of 2D pencil beam scaling which is independent of the proton scattering power model and robust to the functional form of the radial kernel width in water used for the calculations. Sample calculations made with this model show excellent agreement with expected values in both homogeneous water and heterogeneous phantoms.

61 RADIATION PROTECTION AND DOSIMETRY↗

CatMass : software for calculating optimal sample masses for X-ray absorption spectroscopy experiments involving complex sample compositions

This paper presents software for calculating the optimal mass of samples with complex compositions ( e.g. supported metal catalysts) for X-ray absorption spectroscopy (XAS) and scattering measurements. The ability to calculate the sample mass and other relevant parameters needed for an XAS measurement allows experimentalists to be better prepared in terms of detector selection, energy range of scan and overall time needed to complete the measurement, thus increasing efficiency. CatMass builds on existing sample mass calculators allowing users to determine the optimum sample preparation, collection geometry, usable energy range for a scan and approximate edge step of the absorption event. Visualization tools present the absorption calculation results in a format familiar to XAS experimentalists, with the added ability to save calculations and plots for future reference or recalculation. CatMass is a program broadly applicable in catalysis and is helpful for users with complex samples due to composition/stoichiometry or multiple competing elements.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

SNS Sample Activation Calculator Flux Recommendations and Validation

The Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL) uses the Sample Activation Calculator (SAC) to calculate the activation of a sample after the sample has been exposed to the neutron beam in one of the SNS beamlines. The SAC webpage takes user inputs (choice of beamline, the mass, composition and area of the sample, irradiation time, decay time, etc.) and calculates the activation for the sample. In recent years, the SAC has been incorporated into the user proposal and sample handling process, and instrument teams and users have noticed discrepancies in the predicted activation of their samples. The Neutronics Analysis Team validated SAC by performing measurements on select beamlines and confirmed the discrepancies seen by the instrument teams and users. The conclusions were that the discrepancies were a result of a combination of faulty neutron flux spectra for the instruments, improper inputs supplied by SAC (1.12), and a mishandling of cross section data in the Sample Activation Program for Easy Use (SAPEU) (1.1.2). This report focuses on the conclusion that the SAPEU (1.1.2) beamline neutron flux spectra have errors and are a significant contributor to the activation discrepancies. The results of the analysis of the SAPEU (1.1.2) flux spectra for all beamlines will be discussed in detail. The recommendations for the implementation of improved neutron flux spectra in SAPEU (1.1.3) are also discussed.

43 PARTICLE ACCELERATORS↗

SNS Sample Activation Calculator Experimental Validation - Paper 79

The Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL) uses the Sample Activation Calculator (SAC) to calculate the activation of all samples after they have been exposed to the neutron beam in any of the neutron scattering instruments at the SNS beamlines. The SAC web page takes user inputs (choice of beamline, the mass, composition and area of the sample, irradiation time, decay time, etc.) and then calculates the activation for the sample. In recent years, the SAC has been incorporated into the user proposal and sample handling process, and beamline scientists and users have noticed discrepancies in the predicted activation of their samples. As a part of the Neutronics Analysis Group at SNS, we were tasked with validating the SAC tool and diagnosing the origin of the discrepancies seen by the beamline scientists and the users. In the process of performing these measurements, we additionally found that several aspects of realistic neutron scattering operations, and thus sample exposure, cannot be captured with current configuration of the SAC tool. Typical neutron scattering samples are irradiated for multiple periods with different neutron energy ranges; the realities of accelerator operation indicate that not all of those periods will be at the same accelerator power, and scattering samples are frequently not fully illuminated by the well-collimated neutron beam. Finally, we will explore whether neutron beams, as modified by neutron guide systems with energy-dependent intensity modifications and by precise energy-band defining mechanical choppers, are suitably analyzed with multigroup cross section libraries in which there are typically very few energy groups below one eV. (authors)

43 PARTICLE ACCELERATORS↗

AutoSAC-Automated Sample Activation Calculation on VULCAN

AutoSAC is an automated python program to conduct sample activation calculation immediately after neutron scattering experiment on VULCAN. AutoSAC takes account of sample dimensions, compositions, forms, sample environments, neutron beam configurations, neutron scattering history, and proton charged resolved beam power etc., and uses a simplified method to rapidly estimate the radioactivity at end of beam or after. It generates a draft report per sample and repository of radioactivity per measurement and provides feedback of current radioactivity and decay time back to a neutron proposal Slack channel to inform users immediately on sample handling. It also utilizes either the sample note field in EPICS or sample composition or thickness correction and takes slack prompt or command to conduct post-beam SAC by demand. The program can be shared to be used in other beamlines at spallation neutron source with modified instrument configurations including instrument specific characteristic beam fluxes.

An, Ke [Oak Ridge National Laboratory (ORNL), Oak ↗

A compatible Lagrangian hydrodynamic scheme for multicomponent flows with mixing

We present a Lagrangian time integration scheme and compatible discretization for total energy conservation in multicomponent mixing simulations. Mixing behavior results from relative motion between species. Species velocities are determined by solving species momentum equations in a Lagrangian manner. Included in the species momentum equations are species artificial viscosity (since each species can undergo compression) and inter-species momentum exchange. Thermal energy for each species is also solved, including compression work and thermal dissipation caused by momentum exchange. The present procedure is applicable to mixing of an arbitrary number of species that may not be in pressure or temperature equilibrium. A traditional staggered stencil has been adopted to describe motion of each species. The computational mesh for the mixture is constructed in a Lagrangian manner using the mass-averaged mixture velocity. Species momentum equations are solved at the vertices of the mesh, and temporary species meshes are constructed and advanced in time using the resulting species velocities. Following the Lagrangian step, species quantities are advected (mapped) from the species meshes to the mixture mesh. Momentum exchange between species introduces work that must be included in an energy-conserving discretization scheme. This work has to be transformed to dissipation in order to effect a net change in species thermal energy. The dissipation between interacting species pairs is obtained by combining the momentum exchange work. The dissipation is then distributed to the species involved using a distribution factor based on species specific heats. The resulting compatible discretization scheme provides total energy conservation of the whole mixture. In addition, the numerical scheme includes conservative local energy exchange between species in mixture. Due to the relatively large species interaction coefficients, both the species momenta and energies are calculated implicitly. Sample calculations have yielded excellent results, including conservation of total energy in Lagrangian steps, symmetry preservation, and correct steady-state behavior.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Repopulation of interacting tumor cells during fractionated radiotherapy: Stochastic modeling of the tumor control probability

Purpose: Optimal treatment planning for fractionated external beam radiation therapy requires inputs from radiobiology based on recent thinking about the “five Rs” (repopulation, radiosensitivity, reoxygenation, redistribution, and repair). The need is especially acute for the newer, often individualized, protocols made feasible by progress in image guided radiation therapy and dose conformity. Current stochastic tumor control probability (TCP) models incorporating tumor repopulation effects consider “stem-like cancer cells” (SLCC) to be independent, but the authors here propose that SLCC-SLCC interactions may be significant. The authors present a new stochastic TCP model for repopulating SLCC interacting within microenvironmental niches. Our approach is meant mainly for comparing similar protocols. It aims at practical generalizations of previous mathematical models. Methods: The authors consider protocols with complete sublethal damage repair between fractions. The authors use customized open-source software and recent mathematical approaches from stochastic process theory for calculating the time-dependent SLCC number and thereby estimating SLCC eradication probabilities. As specific numerical examples, the authors consider predicted TCP results for a 2 Gy per fraction, 60 Gy protocol compared to 64 Gy protocols involving early or late boosts in a limited volume to some fractions. Results: In sample calculations with linear quadratic parameters α = 0.3 per Gy, α/β = 10 Gy, boosting is predicted to raise TCP from a dismal 14.5% observed in some older protocols for advanced NSCLC to above 70%. This prediction is robust as regards: (a) the assumed values of parameters other than α and (b) the choice of models for intraniche SLCC-SLCC interactions. However, α = 0.03 per Gy leads to a prediction of almost no improvement when boosting. Conclusions: The predicted efficacy of moderate boosts depends sensitively on α. Presumably, the larger values of α are the ones appropriate for individualized treatment protocols, with the smaller values relevant only to protocols for a heterogeneous patient population. On that assumption, boosting is predicted to be highly effective. Front boosting, apart from practical advantages and a possible advantage as regards iatrogenic second cancers, also probably gives a slightly higher TCP than back boosting. If the total number of SLCC at the start of treatment can be measured even roughly, it will provide a highly sensitive way of discriminating between various models and parameter choices. Updated mathematical methods for calculating repopulation allow credible generalizations of earlier results.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Histogram-free multicanonical Monte Carlo sampling to calculate the density of states

Here, we report a new multicanonical Monte Carlo algorithm to obtain the density of states for physical systems with continuous state variables in statistical mechanics. Our algorithm is able to obtain a closed-form expression for the density of states expressed in a chosen basis set, instead of a numerical array of finite resolution as in previous variants of this class of MC methods such as the multicanonical sampling and Wang–Landau sampling. This is enabled by storing the visited states directly and avoiding the explicit collection of a histogram. This practice also has the advantage of avoiding undesirable artificial errors caused by the discretization and binning of continuous state variables. Our results show that this scheme is capable of obtaining converged results with a much reduced number of Monte Carlo steps, leading to a significant speedup over existing algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Benchmark of the Kilowatt Reactor Using Stirling TechnologY (KRUSTY) Component Critical Configurations

Kilowatt Reactor Using Stirling TechnologY (KRUSTY) was a prototype for the U.S. National Aeronautics and Space Administration’s Kilopower Program. KRUSTY has a highly enriched uranium–molybdenum alloy (with 7.65 wt% molybdenum) annular core reflected by beryllium oxide with an outer stainless steel shield. Five configurations from the experimental campaign were chosen to be evaluated as benchmark cases. Uncertainties were evaluated in five categories: (1) criticality measurement, (2) mass and density, (3) dimensions, (4) material compositions, and (5) positioning. The largest contribution to the overall uncertainty in each case was from the radial alignment of the movable platen. A simplified model was created to increase computational efficiency, and an average bias of –16 pcm was calculated due to the simplifications. Sample calculations were completed for each case using MCNP6.2, COG, and MC21, all with ENDF/B-VIII.0 nuclear data. For MCNP6.2, the average difference (absolute value) between the calculated and experimental $k_{eff}$ for the five configurations was 14 pcm for both the detailed and the simplified models. The $k_{eff}$ results from all three codes are within 1σ of the benchmark values. KRUSTY’s value as a benchmark is due to its sensitivity to beryllium and molybdenum. For beryllium, KRUSTY adds an 18th benchmark with a total cross-section sensitivity greater than 0.05%/%/(unit lethargy). For molybdenum, KRUSTY adds a 9th benchmark with a total cross-section sensitivity greater than 0.004%/%/(unit lethargy).

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Summary of Analytical Services for the Hanford Site Radionuclide NESHAP Program

This document is a summary of the point source analytical requirements used to demonstrate compliance for the Department of Energy (DOE) Hanford Site operations with 40 Code of Federal Regulations (CFR) Part 61, “National Emission Standards for Hazardous Air Pollutants,” (NESHAP) Subpart H, “National Emission Standards for Emissions of Radionuclides Other Than Radon From Department of Energy Facilities,” and the Washington Administrative Code (WAC) 246-247, “Radiation Protection – Air Emissions.” This reference collects information from multiple source documents and is not intended to create, supersede, replace or over-ride any existing contractual, DOE, federal or state statutes, regulations, compliance agreements, orders, permits, licenses or other requirements. The requirement source document governs where any difference may exist. The Hanford Mission Integration Solutions (HMIS) Environmental organization has been contracted by DOE to manage and report data collected from the sampling and monitoring of radioactive air emissions point sources, colloquially called stacks. The Environmental organization coordinates the analyses and reporting of samples collected at various facilities across the Hanford Site. These facilities operate approximately 52 stacks that require sampling, monitoring or estimating radioactive air emissions. The stacks are operated by Bechtel National, Inc. (BNI), Central Plateau Cleanup Company (CPCCo), Hanford Tank Waste Operations & Closure (H2C), Hanford Laboratory Management and Integration (HLMI), and Pacific Northwest National Laboratory (PNNL). Stack samples from CPCCo, HLMI and H2C facilities are collected by the operating contractor staff, delivered to HMIS, and then shipped to an offsite contracted laboratory for analyses. The field and laboratory sample data uploaded into the Sample Management and Analytical Results Tracking (SMART) database are used to calculate sample volumes and concentrations. Sample concentrations are evaluated for compliance with federal and state regulations, permits, and license requirements. The SMART database also calculates total curies released for sampled point sources and stacks. Point source effluent concentrations and releases are published annually in publicly available reports. The BNI and PNNL operate several DOE-Hanford Field Office (HFO) stacks subject to the requirements of 40 CFR 61, Subpart H and WAC 246-247. The concentrations, curies released and dose modeling evaluation for these stacks are included in the DOE-HFO annual radionuclide NESHAP report. The sample collection, analyses and emissions estimates for these stacks are outside the scope of HMIS contracted responsibilities and not addressed further in this document.

54 ENVIRONMENTAL SCIENCES↗

Computing equilibrium free energies through a nonequilibrium quench

Many methods to accelerate sampling of molecular configurations are based on the idea that temperature can be used to accelerate rare transitions. These methods typically compute equilibrium properties at a target temperature using reweighting or through Monte Carlo exchanges between replicas at higher temperatures. A recent paper [G. M. Rotskoff and E. Vanden-Eijnden, Phys. Rev. Lett. 122, 150602 (2019)] demonstrated that accurate equilibrium densities of states can also be computed through a nonequilibrium “quench” process, where sampling is performed at a higher temperature to encourage rapid mixing and then quenched to lower energy states with dissipative dynamics. Here, we provide an implementation of the quench dynamics in LAMMPS and evaluate a new formulation of nonequilibrium estimators for the computation of partition functions or free energy surfaces (FESs) of molecular systems. We show that the method is exact for a minimal model of N-independent harmonic springs and use these analytical results to develop heuristics for the amount of quenching required to obtain accurate sampling. We then test the quench approach on alanine dipeptide, where we show that it gives an FES that is accurate near the most stable configurations using the quench approach but disagrees with a reference umbrella sampling calculation in high FE regions. We then show that combining quenching with umbrella sampling allows the efficient calculation of the free energy in all regions. Moreover, by using this combined scheme, we obtain the FES across a range of temperatures at no additional cost, making it much more efficient than standard umbrella sampling if this information is required. Finally, we discuss how this approach can be extended to solute tempering and demonstrate that it is highly accurate for the case of solvated alanine dipeptide without any additional modifications.

Chemistry↗

Impact of leaf motion constraints on IMAT plan quality, deliver accuracy, and efficiency

Purpose: Intensity modulated arc therapy (IMAT) is a radiation therapy delivery technique that combines the efficiency of arc based delivery with the dose painting capabilities of intensity modulated radiation therapy (IMRT). A key challenge in developing robust inverse planning solutions for IMAT is the need to account for the connectivity of the beam shapes as the gantry rotates from one beam angle to the next. To overcome this challenge, inverse planning solutions typically impose a leaf motion constraint that defines the maximum distance a multileaf collimator (MLC) leaf can travel between adjacent control points. The leaf motion constraint ensures the deliverability of the optimized plan, but it also impacts the plan quality, the delivery accuracy, and the delivery efficiency. In this work, the authors have studied leaf motion constraints in detail and have developed recommendations for optimizing the balance between plan quality and delivery efficiency. Methods: Two steps were used to generate optimized IMAT treatment plans. The first was the direct machine parameter optimization (DMPO) inverse planning module in the Pinnacle{sup 3} planning system. Then, a home-grown arc sequencer was applied to convert the optimized intensity maps into deliverable IMAT arcs. IMAT leaf motion constraints were imposed using limits of between 1 and 30 mm/deg. Dose distributions were calculated using the convolution/superposition algorithm in the Pinnacle{sup 3} planning system. The IMAT plan dose calculation accuracy was examined using a finer sampling calculation and the quality assurance verification. All plans were delivered on an Elekta Synergy with an 80-leaf MLC and were verified using an IBA MatriXX 2D ion chamber array inserted in a MultiCube solid water phantom. Results: The use of a more restrictive leaf motion constraint (less than 1-2 mm/deg) results in inferior plan quality. A less restrictive leaf motion constraint (greater than 5 mm/deg) results in improved plan quality but can lead to less accurate dose distribution as evidenced by increasing discrepancies between the planned and the delivered doses. For example, the results from our patient-specific quality assurance measurements demonstrated that the average gamma analysis passing rate decreased from 98% to 80% when the allowable leaf motion increased from 3 to 20 mm/deg. Larger leaf motion constraints also led to longer treatment delivery times (2 to 4 folds) due to the additional MLC leaf motion. Conclusions: Leaf motion constraints significantly impact IMAT plans in terms of plan quality, delivery accuracy, and delivery efficiency with the impact magnified for more complex cases. Our studies indicate that a leaf motion constraint of 2 to 3 mm/deg of gantry rotation can provide an optimal balance between plan quality, delivery accuracy, and efficiency.

61 RADIATION PROTECTION AND DOSIMETRY↗

Unsaturated and Saturated Hydraulic Parameters of Soils at the East River Watershed, Colorado Calculated using the Pedotransfer Function Method.

The purpose of the data package is to present the results of calculations of the following unsaturated-saturated hydraulic parameters of soils of the East River Watershed, Colorado: fully saturated water content (Qs), residual saturation (Qr), van genuchten parameters alpha and n, field capacity (FC), and saturated hydraulic conductivity (Ks). Calculations were conducted for the following soil texture types: sandy_loam, loam, silty_clay_loam, clay_loam, silt loam; the particle size distribution included the percentage of sand, silt, clay, and the bulk density (BD) of soils. Calculations were conducted for the following areas- Lower_Subalpine (6 samples),- Lower_Montane_lower_hillslope (7 samples),- Floodplain_at_base_of_lower_montane_hillslope, (11 samples),- PLM-0 (10 samples),- PLM-1 (10 samples), and - PLM-3 (13 samples)Calculations were conducted using the Pedotransfer Function Method developed by Tóth et al. (2014) with the application of the code ”euptf” in Rstudio. The data are being summarized in the Excel file ”Unsaturated_Saturated_Hydraulic_Parameters_PTF_calculated_EASt_EIver.xls" including two worksheets:“full_data_EAST_RIVER” which includes (a) the input data used for calculations, the soil texture triangle, and the plots of the water retention curves and unsaturated hydraulic conductivity for several types of soil texture, and (b) the summary table with the averaged parameters for each area. The the texture triangle was plotted using the Rstudio "soiltexture." Microsoft Excel software is required to open the Excel file. The metadata and a list of references to the Rstudio libraries used for calculations and data visualization are giving in the Word Readme file.

54 ENVIRONMENTAL SCIENCES↗