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At least 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Some Numerical Experiments on Detonation Wave Propagation

In this paper we present the results of a series of numerical experiments done on the propagation and initiation of a detonation wave. The calculations are performed in one-dimension, with considerable grid resolution. Of particular interest are the following questions: (1) the nature of periodic and chaotic instabilities generated by the wave; (2) the influence of the grid resolution on these instabilities; (3) the influence of the 'quality' of the numerical scheme; and (4) the influence of 'noise'. In the calculations, we use a second-order Total Variation Diminishing (TVD) scheme as the basic numerical method, with grid spacings as low as a fraction of a micron. Detonations waves are generated at the closed end of a tube, and allowed to propagate for approximately 20 cm. The required energy for successful initiation of the detonation will be measured for different cases of grid resolution and numerical schemes. A modified version of the TVD scheme has also been devised, which allows for much lower numerical diffusion of the radical species in the exponentially growing region behind the shock. The effect of this modification will be demonstrated. Oscillations in peak pressure and induction length are seen to develop in some cases: the oscillations can go through a sequence of modes, from a regular, high frequency mode to a low frequency mode with period doubling. A chaotic regime can also be obtained. General conclusions on the quality of algorithms will be presented. We will also discuss the performance of a version of the code developed on the IBM SP2 parallel computer.

Cambier, Jean-Luc↗
NASA NTRS2018

Design of a Modular Monolithic Implicit Solver for Multi-Physics Applications

The design of a modular multi-physics high-order space-time finite-element framework is presented together with its extension to allow monolithic coupling of different physics. One of the main objectives of the framework is to perform efficient high- fidelity simulations of capsule/parachute systems. This problem requires simulating multiple physics including, but not limited to, the compressible Navier-Stokes equations, the dynamics of a moving body with mesh deformations and adaptation, the linear shell equations, non-re effective boundary conditions and wall modeling. The solver is based on high-order space-time - finite element methods. Continuous, discontinuous and C1-discontinuous Galerkin methods are implemented, allowing one to discretize various physical models. Tangent and adjoint sensitivity analysis are also targeted in order to conduct gradient-based optimization, error estimation, mesh adaptation, and flow control, adding another layer of complexity to the framework. The decisions made to tackle these challenges are presented. The discussion focuses first on the "single-physics" solver and later on its extension to the monolithic coupling of different physics. The implementation of different physics modules, relevant to the capsule/parachute system, are also presented. Finally, examples of coupled computations are presented, paving the way to the simulation of the full capsule/parachute system.

Carton De Wiart, Corentin↗
NASA NTRSDate not supplied

Cislunar Autonomous Positioning System Technology Operations and Navigation Experiment (CAPSTONE) Pathfinder for Artemis Gateway

The Cislunar Autonomous Positioning System Technology Operations and Navigation Experiment (CAPSTONE) mission was developed by NASA in collaboration with Advanced Space, LLC of Westminster, Colorado. This technology demonstration mission serves as a pathfinder for near rectilinear halo orbit (NHRO) operations around the Moon. The NHRO, (Perilune = 3,200 km; Apolune = 70,000 km) is the intended orbit for NASA’s Artemis Gateway, a small, human-tended space station planned for lunar orbit. The CAPSTONE mission will validate simulations and confirm operational planning for Gateway while also validating performance of navigation and station-keeping requirements for Gateway’s Power and Propulsion Element. Thus, this mission will provide operational experience to NASA, commercial, and international missions for operations in a demanding orbital regime. The CAPSTONE mission consists of a 12-unit (U) CubeSat developed, integrated, and tested by the Terran Orbital Corporation that carries a payload communications system capable of cross-link ranging with NASA’s Lunar Reconnaissance Orbiter (LRO). CAPSTONE contains a chip scale atomic clock (CSAC) for a one-way ranging experiment with NASA’s Deep Space Network, a dedicated payload flight computer for software demonstration, and a camera. The launch, coordinated by NASA’s Launch Services Program, was provided by Rocket Lab on its Electron launch vehicle utilizing their Photon upper stage to deploy the CAPSTONE spacecraft into lunar orbit. The mission launched June 28, 2022. The CAPSTONE spacecraft deployed from Rocket Lab’s Photon stage and traversed an approximately 4 month highly efficient transfer phase entering the NRHO Novermber 13, 2022 for a six-month primary mission phase. The mission is currently in a twelve-month technology enhancement operations phase. The CAPSTONE technology demonstration mission is lead by Advanced Space, LLC. Spacecraft development and mission operations is conducted by Terran Orbital Corporation of Irvine, California. Noted accomplishments for the CAPSTONE mission include demonstration of the accessibility of NHROs, validation of key operational concepts in the NHRO environment, laying the foundation for commercial support of future lunar operations, and accelerating the availability of peer-to-peer navigation capabilities provided by the Cislunar Autonomous Positioning System (CAPS). The CAPSTONE mission is funded through NASA's Small Spacecraft Technology (SST) program, which is one of several programs within NASA’s Space Technology Mission Directorate. The program is chartered to develop and demonstrate technologies to enhance and expand the capabilities of small spacecraft with a particular focus on enabling new mission architectures through the use of small spacecraft, expanding the reach of small spacecraft to new destinations, and augmenting future missions with supporting small spacecraft. The CAPSTONE mission launch was provided by NASA’s Exploration Systems Development Missions Directorate’s Advanced Exploration Systems Division. Coordination and acquisition of the launch was managed by NASA’s Launch Services Program. The CAPSTONE mission and project status will be presented.

Elwood Agasid↗
NASA NTRSDate not supplied

Advances in Autonomous Communications and Operations: Tes-N Series

Advances in nanosat subsystems over the past decade have taken the CubeSat standard from a communication-limited educational tool to a powerful platform enabling space research. The potential for autonomous operations may greatly increase the capability of downlinking even larger data sets. This is enabled through miniaturization of software-defined radio/cognitive communication solutions and a rapidly growing number of ground stations and satellite network crosslinks. The TechEdSat-n orbital flight series is currently demonstrating experiments using cognitive communication concepts including User Initiated Service (UIS) and High-rate Delay Tolerant Networks (HDTN), which show a significant step toward improved capability. At the core of this is the use of the Iridium L-band Short Burst Data (SBD) modems, pioneered by TES-n for space applications. SBD enables unique rapid command, control, and scheduling to initiate the UIS and HDTN protocols. This occurs by performing GPS-assisted on-orbit ephemeris determination, enabling negotiation with high bandwidth ground assets to repeatedly downlink over a specific commercial or government-owned ground station. The technique is RF band-agnostic and may be extended to higher bandwidth stations and SDRs. This may also include free-space optical communication, through both laser and omnidirectional LEDs, which can provide an attractive protocol for downlinking very large datasets over far fewer ground stations. In addition, this may be extended to lunar applications for such future concepts as LunaNet, whereby scheduling and cognitive technologies can assist in greatly improving Earth downlink capabilities with ground stations which will see greater competition for usage. Lastly, the NASA Communication Service Program (CSP), intended to eventually replace the NASA Tracking and Data Relay Satellite System (TDRSS) will also demonstrate the feasibility of commercially-provided satellite communication capabilities. All of these combined advances, including large advances in on-board computation on small platforms, will result in more remarkable data processing capability – yielding even more as of yet unknown discoveries.

Autonomy↗
DOE OSTI2022

Mapping Thermoelectric Transport in a Multicomponent Alloy Space

Abstract Interest in high entropy alloy thermoelectric materials is predicated on achieving ultralow lattice thermal conductivity κ L through large compositional disorder. However, here it is shown that for a given mechanism, such as mass contrast phonon scattering, κ L will be minimized along the binary alloy with highest mass contrast, such that adding an intermediate mass atom to increase atomic disorder can increase thermal conductivity. Only when each component adds an independent scattering mechanism (such as adding strain fluctuation to an existing mass fluctuation) is there a benefit. In addition, both charge carriers and heat‐carrying phonons are known to experience scattering due to alloying effects, leading to a trade‐off in thermoelectric performance. Analytic transport models are applied, based on perturbation and effective medium theories, to predict how alloy scattering will affect the thermal and electronic transport across the full compositional range of several pseudo‐ternary and pseudo‐quaternary alloy systems. To do so, a multicomponent extension is demonstrated to both thermal and electronic binary alloy scattering models based on the virtual crystal approximation. Finally, it is shown that common functional forms used in computational thermodynamics can be applied to this problem to further generalize the scattering behavior that is modeled.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Development of a prototype kinestatic platform for application to space and ground servicing tasks. Phase 1: Concept Modeling

The Center for Intelligent Machines and Robotics (CIMAR) of the University of Florida, in conjunction with Rockwell International is developing an electro-mechanical device called a Kinestatic Platform (KP) for aerospace applications. The goal of the current project is to develop a prototype KP which is capable of manipulating a 50 lb. payload. This prototype will demonstrate the feasibility of implementing a scaled up version to perform high precision manipulation of distributed systems and to control contact forces and allowable motions (rotations and translations), which is defined here as Kinestatic Control, in a six dimensional, partially constrained environment, simultaneously and independently. The objectives of the Phase 1 effort were as follows: (1) Identify specific NASA applications where the KP technology can be applied. (2) Select one application for development. (3) Develop a conceptual design of the KP specifically for the selected application. This includes the steps of developing a set of detailed performance criteria, establishing and making selection of the mechanism design parameters, and evaluating the expected system response. (4) Develop a computer graphics animation of the KP as it performs the selected application. This report will proceed by providing a technical description of the KP followed by how each of these objectives was addressed.

Duffy, J.↗
NASA NTRS1987

Advanced development of double-injection, deep-impurity semiconductor switches

Deep-impurity, double-injection devices, commonly refered to as (DI) squared devices, represent a class of semiconductor switches possessing a very high degree of tolerance to electron and neutron irradiation and to elevated temperature operation. These properties have caused them to be considered as attractive candidates for space power applications. The design, fabrication, and testing of several varieties of (DI) squared devices intended for power switching are described. All of these designs were based upon gold-doped silicon material. Test results, along with results of computer simulations of device operation, other calculations based upon the assumed mode of operation of (DI) squared devices, and empirical information regarding power semiconductor device operation and limitations, have led to the conculsion that these devices are not well suited to high-power applications. When operated in power circuitry configurations, they exhibit high-power losses in both the off-state and on-state modes. These losses are caused by phenomena inherent to the physics and material of the devices and cannot be much reduced by device design optimizations. The (DI) squared technology may, however, find application in low-power functions such as sensing, logic, and memory, when tolerance to radiation and temperature are desirable (especially is device performance is improved by incorporation of deep-level impurities other than gold.

Hanes, M. H.↗
NASA NTRSDate not supplied

Scale-Resolving Simulations of a Supersonic Retro-Propulsion Concept For Mars Entry, Descent, and Landing

Supersonic retro-propulsion (SRP) is a deceleration technology that could enable largerpayloads and potentially humans to be brought from space to the surface of Mars safely.Accurate and reliable CFD predictions are needed to help design future Mars entry, descent,and landing (EDL) vehicles due to the cost and limitations of wind tunnel tests. TypicalCFD approaches struggle at points along the Mars EDL trajectory with high enough altitude(low enough ambient pressure) that the SRP motor plumes are over-expanded. This workdemonstrates how high-order scale-resolving simulations on Cartesian AMR grids can provideaccurate and reliable time-averaged aerodynamic loads on the vehicle for this challengingflow regime. Greater than second order convergence in the time-averaged integrated axialforce𝐶𝐴is obtained across the three finest mesh resolutions simulated, and the estimateduncertainty is smaller than the unsteady standard deviation – demonstrating the accuracy andreliability of the method. Although costly, this approach can yield higher confidence in𝐶𝐴thanpreviously obtained in a reasonable turnaround time and is within reach for a few points in thetrajectory (i.e. Mach 2.4, 2.52, and 2.78). Further computational performance and numericalmethods improvements are needed to reduce the cost enough to bring this method into the EDLengineering design cycle.

S&M↗
NASA NTRS1993

High-performance compression of astronomical images

Astronomical images have some rather unusual characteristics that make many existing image compression techniques either ineffective or inapplicable. A typical image consists of a nearly flat background sprinkled with point sources and occasional extended sources. The images are often noisy, so that lossless compression does not work very well; furthermore, the images are usually subjected to stringent quantitative analysis, so any lossy compression method must be proven not to discard useful information, but must instead discard only the noise. Finally, the images can be extremely large. For example, the Space Telescope Science Institute has digitized photographic plates covering the entire sky, generating 1500 images each having 14000 x 14000 16-bit pixels. Several astronomical groups are now constructing cameras with mosaics of large CCD's (each 2048 x 2048 or larger); these instruments will be used in projects that generate data at a rate exceeding 100 MBytes every 5 minutes for many years. An effective technique for image compression may be based on the H-transform (Fritze et al. 1977). The method that we have developed can be used for either lossless or lossy compression. The digitized sky survey images can be compressed by at least a factor of 10 with no noticeable losses in the astrometric and photometric properties of the compressed images. The method has been designed to be computationally efficient: compression or decompression of a 512 x 512 image requires only 4 seconds on a Sun SPARCstation 1. The algorithm uses only integer arithmetic, so it is completely reversible in its lossless mode, and it could easily be implemented in hardware for space applications.

White, Richard L.↗
DOE OSTI2022

An aggregation-based nonlinear multigrid solver for two-phase flow and transport in porous media

A nonlinear multigrid solver for two-phase flow and transport in a mixed fractional-flow velocity-pressure-saturation formulation is proposed. The solver, which is under the framework of the full approximation scheme (FAS), extends our previous work on nonlinear multigrid for heterogeneous diffusion problems. The coarse spaces in the multigrid hierarchy are constructed by first aggregating degrees of freedom, and then solving some local flow problems. The mixed formulation and the choice of coarse spaces allow us to assemble the coarse problems without visiting finer levels during the solving phase, which is crucial for the scalability of multigrid methods. Specifically, a natural generalization of the upwind flux can be evaluated directly on coarse levels using the precomputed coarse flux basis vectors. We find that the resulting solver is applicable to problems discretized on general unstructured grids. The performance of the proposed nonlinear multigrid solver in comparison with the standard single level Newton's method is demonstrated through challenging numerical examples. It is observed that the proposed solver is robust for highly nonlinear problems and clearly outperforms Newton's method in the case of high Courant-Friedrichs-Lewy (CFL) numbers.

58 GEOSCIENCES↗
DOE OSTI2021

Evolving CO 2 rather than SST leads to a factor of ten decrease in GCM convergence time

The high computational cost of Global Climate Models (GCMs) is a problem that limits their use in many areas. Recently an inverse climate modeling (InvCM) method, which fixes the global mean sea surface temperature (SST) and evolves the CO 2 mixing ratio to equilibrate climate, has been implemented in a cloud resolving model. In this paper, we apply InvCM to ExoCAM GCM aquaplanet simulations, allowing the SST pattern to evolve while maintaining a fixed global-mean SST. We find that InvCM produces the same climate as normal slab-ocean simulations but converges an order of magnitude faster. We then use InvCM to calculate the equilibrium CO 2 for SSTs ranging from 290 K to 340 K at 1 K intervals and reproduce the large increase in climate sensitivity at an SST of about 315 K at much higher temperature resolution. The speedup provided by InvCM could be used to equilibrate GCMs at higher spatial resolution or to perform broader parameter space exploration in order to gain new insight into the climate system. Additionally, InvCM could be used to find unstable and hidden climate states, and to find climate states close to bifurcations such as the runaway greenhouse transition.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Density-related properties from self-interaction corrected density functional theory calculations

The Perdew–Zunger self-interaction correction (PZ-SIC) removes unphysical electron self-interaction from calculations employing standard density functional approximations. Doing so improves many computed properties, bringing them into better agreement with experimental observations or with results from high-level quantum chemistry calculations. However, while PZ-SIC generally corrects in the right direction relative to the corresponding reference values, in many cases, it over-corrects. For this reason, scaled-down versions of PZ-SIC have been proposed and investigated. These approaches have mostly employed exterior scaling in which SIC correction terms are scaled in the same way at every point in space. Recently, a new local, or interior, scaling SIC method was proposed on non-empirical grounds to restore a property of the exact, but unknown, density functional that is broken in PZ-SIC. Here, the scaling at each point depends on the character of the charge density at that point. However, the local scaling can be done in various ways while still restoring the behavior of the exact functional. In this work, we compare and contrast the performance of various interior scaling approaches for addressing over-corrections of calculated molecular dipole moments and atomic polarizabilities and properties that reflect the nature of the electronic charge density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

End-to-end GPU acceleration of low-order-refined preconditioning for high-order finite element discretizations

In this article, we present algorithms and implementations for the end-to-end GPU acceleration of matrix-free low-order-refined preconditioning of high-order finite element problems. The methods described here allow for the construction of effective preconditioners for high-order problems with optimal memory usage and computational complexity. The preconditioners are based on the construction of a spectrally equivalent low-order discretization on a refined mesh, which is then amenable to, for example, algebraic multigrid preconditioning. The constants of equivalence are independent of mesh size and polynomial degree. For vector finite element problems in H(curl) and H(div) (e.g., for electromagnetic or radiation diffusion problems), a specially constructed interpolation–histopolation basis is used to ensure fast convergence. Detailed performance studies are carried out to analyze the efficiency of the GPU algorithms. The kernel throughput of each of the main algorithmic components is measured, and the strong and weak parallel scalability of the methods is demonstrated. The different relative weighting and significance of the algorithmic components on GPUs and CPUs is discussed. Results on problems involving adaptively refined nonconforming meshes are shown, and the use of the preconditioners on a large-scale magnetic diffusion problem using all spaces of the finite element de Rham complex is illustrated.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1995

Laboratory instrumentation and techniques for characterizing multi-junction solar cells for space applications

Multi-junction solar cells are attractive for space applications because they can be designed to convert a larger fraction of AMO into electrical power at a lower cost than single-junction cells. The performance of multi-junction cells is much more sensitive to the spectral irradiance of the illuminating source than single-junction cells. The design of high efficiency multi-junction cells for space applications requires matching the optoelectronic properties of the junctions to AMO spectral irradiance. Unlike single-junction cells, it is not possible to carry out quantum efficiency measurements using only a monochromatic probe beam and determining the cell short-circuit current assuming linearity of the quantum efficiency. Additionally, current-voltage characteristics can not be calculated from measurements under non-AMO light sources using spectral-correction methods. There are reports in the literature on characterizing the performance of multi junction cells by measuring and convoluting the quantum efficiency of each junction with the spectral irradiance; the technique is of limited value for the characterization of cell performance under AMO power-generating conditions. We report the results of research to develop instrumentation and techniques for characterizing multi junction solar cells for space . An integrated system is described which consists of a standard lamp, spectral radiometer, dual-source solar simulator, and personal computer based current-voltage and quantum efficiency equipment. The spectral radiometer is calibrated regularly using the tungsten-halogen standard lamp which has a calibration based on NIST scales. The solar simulator produces the light bias beam for current-voltage and cell quantum efficiency measurements. The calibrated spectral radiometer is used to 'fit' the spectral irradiance of the dual-source solar simulator to WRL AMO data. The quantum efficiency apparatus includes a monochromatic probe beam for measuring the absolute cell quantum efficiency at various voltage biases, including the voltage bias corresponding to the maximum-power point under AMO light bias. The details of the procedures to 'fit' the spectral irradiance to AMO will be discussed. An assessment of the role of the accuracy of the 'fit' of the spectral irradiance and probe beam intensity on measured cell characteristics will be presented. quantum efficiencies were measured with both spectral light bias and AMO light bias; the measurements show striking differences. Spectral irradiances were convoluted with cell quantum efficiencies to calculate cell currents as function of voltage. The calculated currents compare with measured currents at the 1% level. Measurements on a variety of multi-junction cells will be presented. The dependence of defects in junctions on cell quantum efficiencies measured under light and voltage bias conditions will be presented. Comments will be made on issues related to standards for calibration, and limitations of the instrumentation and techniques. Expeditious development of multi-junction solar cell technology for space presents challenges for cell characterization in the laboratory.

Woodyard, James R.↗
NASA NTRS1999

A Study of Short-Term Variations in Jupiter's Synchrotron Emission

Earth-based observations of the flux density and polarization of Jupiter's microwave emission provide useful data to test and constrain computational models of synchrotron radio emission from the inner regions of the Jovian magnetosphere. Stimulated by the sudden brightening of the synchrotron emission caused by the impacts of comet Shoemaker-Levy 9 in 1994, the observational techniques of the NASA-JPL Jupiter Patrol were modified to search for other short-term variations unrelated to the SL-9 event. The characteristics of the improved data base are described and the results of the search for variability on timescales of 5 to 100 days are reported. The first results of Jupiter observations from the Goldstone-Apple Valley Radio Telescope (GAVRT) project are reported and included in the data base. GAVRT is a new project in science education that engages middle- and high school students in science research. The paper also includes new observations of Jupiter's rotational beamed emission, commonly known as the "beaming curve", that describes the observed flux density as a function of System III longitude. The shape of the "beaming curve" is known to change with the parameter D(sub E), the declination of the earth relative to Jupiter's rotational equator. While the history of Jupiter's beaming curve exhibits remarkable stability and repeatability as a function of D(sub E), there may be evidence for short term departures from the nominal curves. Data supporting this tentative conclusion are presented. Preliminary results of a study comparing the observations and computer simulations of the synchrotron beaming curve will also be presented and discussed (see companion paper, "Modeling Jupiter's Synchrotron Emission", by Bolton et. al.). The research reported in this paper was performed by the Jet Propulsion Laboratory, California Institute of Technology, under contract with the National Aeronautics and Space Administration.

Klein, M.J.↗
NASA NTRS2004

On the Fringe Field of Wide Angle LC Optical Phased Array

For free space laser communication, light weighted large deployable optics is a critical component for the transmitter. However, such an optical element will introduce large aberrations due to the fact that the surface figure of the large optics is susceptable to deformation in the space environment. We propose to use a high-resolution liquid crystal spatial light modulator to correct for wavefront aberrations introduced by the primary optical element, and to achieve very fine beam steering and shaping at the same time. A 2-D optical phased array (OPA) antenna based on a Liquid Crystal on Silicon (LCOS) spatial light modulator is described. This device offers a combination of low cost, high resolution, high accuracy, high diffraction efficiency at video speed. To quantitatively understand the influence factor of the different design parameters, a computer simulation of the device is given by the 2-D director simulation and the Finite Difference Time domain (FDTD) simulation. For the 1-D OPA, we define the maximum steering angle to have a grating period of 8 pixel/reset scheme; as for larger steering angles than this criterion, the diffraction efficiency drops dramatically. In this case, the diffraction efficiency of 0.86 and the Strehl ratio of 0.9 are obtained in the simulation. The performance of the device in achieving high resolution wavefront correction and beam steering is also characterized experimentally.

Wang, Xighua↗
NASA NTRS2018

Integrated Oxygen Flow Meter/Heat Exchanger for Portable Life Support Systems

Space suits for future exploration missions will have multi-mission goals with new and challenging requirements for the portable life support system (PLSS). In particular, the space suit ventilation loop requires cooling and flow measurement components that must meet specifications that go well beyond the capabilities of the components used for the existing Extravehicular Mobility Unit. The flow meter must have high measurement accuracy over a wide flow range, compatibility with pure oxygen, low pressure losses, and very compact size. The heat exchanger that cools the ventilation loop must be built from materials that are compatible with the liquid cooling loop, and it must provide efficient gas cooling in a small package across conditions ranging from normal suit pressure to elevated pressure. This paper describes the development of a novel device that combines the flow measurement and cooling functions in a single, compact flow meter/heat exchanger (FMHX). We have developed design methods that enable us to assess trade-offs, optimize performance, and specify the design of an FMHX that meets the requirements and constraints for operation in future PLSSs. We used empirical design correlations combined with computational fluid dynamics analysis to design the FMHX design. Data from tests of a proof-of-concept FMHX validate the design methods and show that the device meets all design requirements. We used the results from these tests to refine the design parameters and predict performance of an optimized, prototype FMHX.

Izenson, Michael G.↗
NASA NTRS1994

Computation of iodine species concentrations in water

During an evaluation of the use of iodine as a water disinfectant and the development of methods for measuring various iodine species in water onboard Space Freedom, it became necessary to compute the concentration of the various species based on equilibrium principles alone. Of particular concern was the case when various amounts of iodine, iodide, strong acid, and strong base are added to water. Such solutions can be used to evaluate the performance of various monitoring methods being considered. The authors of this paper present an overview of aqueous iodine chemistry, a set of nonlinear equations which can be used to model the above case, and a computer program for solving this system of equations using the Newton-Raphson method. The program was validated by comparing results over a range of concentrations and pH values with those previously presented by Gottardi for a given pH. Use of this program indicated that there are multiple roots to many cases and selecting an appropriate initial guess is important. Comparison of program results with laboratory results for the case when only iodine is added to water indicates the program gives high pH values for the iodine concentrations normally used for water disinfection. Extending the model to include the effects of iodate formation results in the computer pH values being closer to those observed, but the model with iodate does not agree well for the case in which base is added in addition to iodine to raise the pH. Potential explanations include failure to obtain equilibrium conditions in the lab, inaccuracies in published values for the equilibrium constants, and inadequate model of iodine chemistry and/or the lack of adequate analytical methods for measuring the various iodine species in water.

Schultz, John R.↗