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NASA NTRS2004

High-Resolution Mesoscale Simulations of the 6-7 May 2000 Missouri Flash Flood: Impact of Model Initialization and Land Surface Treatment

High-resolution mesoscale model simulations of the 6-7 May 2000 Missouri flash flood event were performed to test the impact of model initialization and land surface treatment on timing, intensity, and location of extreme precipitation. In this flash flood event, a mesoscale convective system (MCS) produced over 340 mm of rain in roughly 9 hours in some locations. Two different types of model initialization were employed: 1) NCEP global reanalysis with 2.5-degree grid spacing and 12-hour temporal resolution, and 2) Eta reanalysis with 40- km grid spacing and $hour temporal resolution. In addition, two different land surface treatments were considered. A simple land scheme. (SLAB) keeps soil moisture fixed at initial values throughout the simulation, while a more sophisticated land model (PLACE) allows for r interactive feedback. Simulations with high-resolution Eta model initialization show considerable improvement in the intensity of precipitation due to the presence in the initialization of a residual mesoscale convective vortex (hlCV) from a previous MCS. Simulations with the PLACE land model show improved location of heavy precipitation. Since soil moisture can vary over time in the PLACE model, surface energy fluxes exhibit strong spatial gradients. These surface energy flux gradients help produce a strong low-level jet (LLJ) in the correct location. The LLJ then interacts with the cold outflow boundary of the MCS to produce new convective cells. The simulation with both high-resolution model initialization and time-varying soil moisture test reproduces the intensity and location of observed rainfall.

Baker, R. David↗

NASA NTRS2011

Initiation of Long-Wave Instability of Vortex Pairs at Cruise Altitudes

Previous studies have usually attributed the initiation of the long-wave instability of a vortex pair to turbulence in the atmosphere or in the wake of the aircraft. The purpose here is to show by use of observations and photographs of condensation trails shed by aircraft at cruise altitudes that another initiating mechanism is not only possible but is usually the mechanism that initiates the long-wave instability at cruise altitudes. The alternate initiating mechanism comes about when engine thrust is robust enough to form an array of circumferential vortices around each jet-engine-exhaust stream. In those cases, initiation begins when the vortex sheet shed by the wing has rolled up into a vortex pair and descended to the vicinity of the inside bottom of the combined shear-layer vortex arrays. It is the in-and-out (up and down) velocity field between sequential circumferential vortices near the bottom of the array that then impresses disturbance waves on the lift-generated vortex pair that initiate the long-wave instability. A time adjustment to the Crow and Bate estimate for vortex linking is then derived for cases when thrust-based linking occurs.

Rossow, Vernon J.↗

NASA NTRS2014

Toward Improved Land Surface Initialization in Support of Regional WRF Forecasts at the Kenya Meteorological Service (KMS)

Flooding and drought are two key forecasting challenges for the Kenya Meteorological Service (KMS). Atmospheric processes leading to excessive precipitation and/or prolonged drought can be quite sensitive to the state of the land surface, which interacts with the planetary boundary layer (PBL) of the atmosphere providing a source of heat and moisture. The development and evolution of precipitation systems are affected by heat and moisture fluxes from the land surface, particularly within weakly-sheared environments such as in the tropics and sub-tropics. These heat and moisture fluxes during the day can be strongly influenced by land cover, vegetation, and soil moisture content. Therefore, it is important to represent the land surface state as accurately as possible in land surface and numerical weather prediction (NWP) models. Enhanced regional modeling capabilities have the potential to improve forecast guidance in support of daily operations and high-impact weather over eastern Africa. KMS currently runs a configuration of the Weather Research and Forecasting (WRF) NWP model in real time to support its daily forecasting operations, making use of the NOAA/National Weather Service (NWS) Science and Training Resource Center's Environmental Modeling System (EMS) to manage and produce the KMS-WRF runs on a regional grid over eastern Africa. Two organizations at the NASA Marshall Space Flight Center in Huntsville, AL, SERVIR and the Shortterm Prediction Research and Transition (SPoRT) Center, have established a working partnership with KMS for enhancing its regional modeling capabilities through new datasets and tools. To accomplish this goal, SPoRT and SERVIR is providing enhanced, experimental land surface initialization datasets and model verification capabilities to KMS as part of this collaboration. To produce a land-surface initialization more consistent with the resolution of the KMS-WRF runs, the NASA Land Information System (LIS) is run at a comparable resolution to provide real-time, daily soil initialization data in place of data interpolated from the National Centers for Environmental Prediction (NCEP) Global Forecast System (GFS) model soil moisture and temperature fields. Additionally, realtime green vegetation fraction (GVF) data from the Visible Infrared Imaging Radiometer Suite (VIIRS) on the Suomi National Polar-orbiting Partnership (Suomi- NPP) satellite will be incorporated into the KMS-WRF runs, once it becomes publicly available from the National Environmental Satellite Data and Information Service (NESDIS). Finally, model verification capabilities will be transitioned to KMS using the Model Evaluation Tools (MET; Brown et al. 2009) package in conjunction with a dynamic scripting package developed by SPoRT (Zavodsky et al. 2014), to help quantify possible improvements in simulated temperature, moisture and precipitation resulting from the experimental land surface initialization. Furthermore, the transition of these MET tools will enable KMS to monitor model forecast accuracy in near real time. This paper presents preliminary efforts to improve land surface model initialization over eastern Africa in support of operations at KMS. The remainder of this extended abstract is organized as follows: The collaborating organizations involved in the project are described in Section 2; background information on LIS and the configuration for eastern Africa is presented in Section 3; the WRF configuration used in this modeling experiment is described in Section 4; sample experimental WRF output with and without LIS initialization data are given in Section 5; a summary is given in Section 6 followed by acknowledgements and references.

Case, Johnathan L.↗

NASA NTRS2016

A New Tropical Cyclone Dynamic Initialization Technique Using High Temporal and Spatial Density Atmospheric Motion Vectors and Airborne Field Campaign Data

Background: Initialization of tropical cyclones in numerical weather prediction (NWP) systems is a great challenge: Mass-wind ﬁeld balance; Secondary circulation and heating; Asymmetries. There can be large adjustments in structure and intensity in the ﬁrst 24 hours if the initial vortex is not in balance: Spurious gravity waves; Spin-up (model and physics). Existing mesoscale NWP model TC (Tropical Cyclone) initialization strategies: Bogus vortex, cold start from global analyses; 3DVAR or 4DVAR, possibly with synthetic observations; EnKF (Ensemble Kalman Filter); Dynamic initialization. Dynamic initialization allows vortex to have improved balance and physics spin-up at the initial time (e.g., Hendricks et al. 2013, 2011; Nguyen and Chen 2011; Fiorino and Warner 1981; Hoke and Anthes 1976). Himawari-8 geostationary satellite has capability of continuous imagery (10-minutes) over the full disk: New GOES-R satellites will have same capability. This will allow for unprecedented observations of tropical cyclones. However, current data assimila1on systems are not capable of ingesting such high temporal observations (Atmospheric Mo1on Vectors - AMVs). Hourly AMVs are produced, and thinned to 100-kilometer spacing in the horizontal. An entirely new data assimilation concept is required to utilize these observations.

remote sensing↗

DOE OSTI2020

On the Road to Achieving Safety Excellence at the Idaho Cleanup Project: The Initial Challenges, Solutions, and Positive Results of Striving to be the Best and Safest in the DOE Complex - 20518

When Fluor Idaho, LLC (Fluor Idaho) assumed the Idaho Cleanup Project Core contract (ICP Core) in mid-2016, it inherited the successful multi-faceted, employee-owned safety programs of two prior contractors supporting cleanup operations at the Idaho National Laboratory Site. Fluor Idaho incorporated the best of both safety programs along with Fluor Corporate's 106-year legacy of safety initiatives and successes. Fluor Idaho integrated the separate programs and cultures under a One Fluor approach - one project, one mission, One Fluor. Job changes, management changes, and procedures, processes, and system changes presented multiple challenges. Those challenges combined with the severe Winter of 2016/2017 resulted in numerous slips, trips, and falls first aids and reportable injuries. The road to safety excellence started off bumpy and stayed that way for some time. Since then, Fluor Idaho has successfully implemented several key initiatives including employee engagement; management engagement and time in the field; communications improvements; safety culture sustainment; injury/illness prevention; organizational learning; and DOE Voluntary Protection Program (VPP) readiness and preparation. Management became more engaged by making more workplace visits and increasing their supervision of 'life critical work' or complex activities. Additional training became mandatory for first-line supervisors and front-line workers. Most recently, Fluor Idaho increased its injury and illness prevention initiatives extensively. In the last year, things have turned around in a dramatic way. This shift is directly attributable to the significant number of initiatives launched in late 2017 and 2018. These initiatives addressed safety performance in the five key areas of the DOE VPP and promoted sustainability of the company's safety culture. The five key areas are: management leadership, employee involvement, work-site analysis, hazard prevention and control, and safety and health training. Employees and managers alike recommitted to making safety the highest value. The result of this laser-like focus on safety and accident and injury prevention is that injuries and first aids are a fraction of what they were. During FY 2019, employees worked more than 4.2 million hours without a serious injury or lost work-day and 1 million hours without a recordable injury. Fluor Idaho is proud of its safety trend. The company invested significant resources in improving its safety record, and that investment is paying off. Other contractors in the DOE Complex can learn and benefit from this discussion of the challenges Fluor Idaho faced, as well as its innovative safety initiatives that are producing results that are being recognized by our U.S. Department of Energy (DOE) customer. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Bubble-Free Frontal Polymerization of Acrylates via Redox-Initiated Free Radical Polymerization

Thermal frontal polymerization (FP) of acrylate monomers mixed with conventional peroxide initiators leads to significant bubble formation at the polymerizing front, limiting their practical applications. Redox initiators present a promising alternative to peroxide initiators, as they prevent the formation of gaseous byproducts during initiator decomposition and lower the front temperature, thereby enabling bubble-free FP. In this study, we investigate the FP of acrylate monomers of varying functionalities, including methyl methacrylate (MMA), 1,6-hexanediol diacrylate (HDDA), and trimethylolpropane triacrylate (TMPTA), using N,N -dimethylaniline/benzoyl peroxide (DMA/BPO) redox couple at room temperature and compare their front behavior, pot life, and bubble formation with those of same resin systems mixed with a conventional peroxide initiator, Luperox 231. The use of redox couples in FP of acrylates shows promise for rapid, energy-efficient manufacturing of polyacrylates and can enable new applications such as 3D printing and composite manufacturing.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Effects of secondary void-initiating particles on the steady-state crack growth resistance of high-strength steel

In this investigation, we focus on the dependence of stable crack growth resistance, as measured by the short-rod fracture toughness test, on secondary void-initiating particles such as AlN and Ti-based grain-refining precipitates in a variety of high-strength steels with tempered martensitic microstructures. The model developed by Ritchie and Thompson is modified to illustrate the significant amounts of toughening that can result from the refinement of secondary particles. Analysis of the data suggests that material strength is a predominant factor in increasing the short-rod fracture toughness relative to linear-elastic measures of initiation fracture toughness, but the extent of toughening is limited by the size and number density of secondary particles in the microstructure. The variation in estimates of secondary microvoid initiation and growth strains with precipitate size reinforce the notion that primary fracture at non-metallic inclusions and secondary fracture at smaller particles occur as sequential processes with a degree of concurrence that is dependent on the state of precipitation in both particle dispersions. Toughening in this connection is maximized by increases in microvoid growth strain that result from decreases in the size and areal number density of secondary void-initiating particles. Finally, the occurrence of transient instabilities during crack extension in short-rod specimens is explained with a phenomenological model that relates crack growth stability to natural variations in the dispersion of secondary void-initiating particles in the microstructure.

42 ENGINEERING↗

DOE OSTI2024

Validation of prediction capability of operating space for plasma initiation in MAST-U

DYON is a plasma initiation modelling code that solves the differential equation system of the full circuit equations (plasma current, active coil currents and eddy currents in full passive structures) and 0D global energy and particle balance equations (Kim 2022 Nucl. Fusion 62 126012). In order to test the capability of the full electromagnetic plasma initiation model to predict individual discharges in experiments and thus the operating space in the device, a dedicated experimental database was built in MAST-U by scanning the prefilled gas pressure p 0 and the induced loop voltage V loop . In the experimental operating space of p 0 and V loop the lower and the upper limits of p 0 are determined by the plasma breakdown failure and the plasma burn-through failure, respectively. The lower limit of V loop is determined by the plasma burn-through failure. By directly reading the control room data used in each discharge (i.e. currents in the solenoid, poloidal field coils, and toroidal field coils, p 0 , and gas puffing rate), the full electromagnetic DYON consistently predicted the failed breakdown, failed burn-through, and successful plasma initiation discharges in the experimental database, demonstrating its capability to predict the operating space for inductive plasma initiation. The Paschen curve calculated with the effective connection length in MAST-U indicates a much higher p 0 required for plasma breakdown than the experimental data, indicating that individual field line evaluation is necessary to calculate the quantitative requirements for Townsend breakdown. The demonstration in this paper shows that the full electromagnetic DYON could be a useful simulation tool to assess the feasibility of inductive plasma initiation and to optimise operating scenarios in future devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Learning and discovering multiple solutions using physics-informed neural networks with random initialization and deep ensemble

In this work we explore the capability of physics-informed neural networks (PINNs) to discover multiple solutions. Many real-world phenomena governed by nonlinear differential equations (DEs), such as fluid flow, exhibit multiple solutions under the same conditions, yet capturing this solution multiplicity remains a significant challenge. A key difficulty lies in providing appropriate initial conditions or guesses, as widely used time-marching schemes and Newton’s method are highly sensitive to these choices when solving complex computational problems. While machine learning models, particularly PINNs, have shown promise in solving DEs, their ability to capture multiple solutions remains underexplored. In this work, we propose a simple and practical approach using PINNs to learn and discover multiple solutions. We first demonstrate that PINNs, when combined with random initialization and deep ensemble method—originally developed for uncertainty quantification—can effectively uncover multiple solutions to nonlinear ordinary and partial DEs. Although training large ensembles of PINNs may appear computationally demanding, this can be done efficiently using vectorization techniques supported by modern deep learning frameworks, allowing many networks to be trained simultaneously. Our approach highlights the critical role of initialization in shaping solution diversity, addressing an often-overlooked aspect of machine learning for scientific computing. Furthermore, we propose utilizing PINN-generated solutions as initial conditions or initial guesses for conventional numerical solvers to enhance accuracy and efficiency in capturing multiple solutions. Extensive numerical experiments, including the Allen–Cahn equation and cavity flow, where our approach successfully identifies both stable and unstable solutions, validate the effectiveness of our method. These findings establish a general and efficient framework for addressing solution multiplicity in nonlinear DEs.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Pre-equilibrium evolution of conserved charges with initial conditions in the ICCING Monte Carlo event generator

Heavy-ion collisions can be well described through relativistic viscous hydrodynamics, but questions still remain when hydrodynamics is applicable because the initial state may begin very far from equilibrium. Thus, a pre-equilibrium evolution phase is used to bridge the gap between the initial state and hydrodynamics. KøMPøST is one such pre-equilibrium model that propagates the energy-momentum tensor by decomposing it into the background and fluctuations around that background, whose evolution is captured by Green's functions. We extend this formalism to include conserved charges and calculate the corresponding nonequilibrium Green's functions in the relaxation-time approximation. The ICCING algorithm initializes conserved charges in the initial state by sampling $g$ → $q$$\overline{q}$ splitting probabilities and is, thus, perfectly positioned to implement Green's functions for charge propagation. As a result, we show that this method alters the initial-state charge geometries and is applicable in central to mid-central collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2004

Guaranteed spatial initialization of distributed spacecraft formations

In a precious paper the authors developed a formation initialization (FI) algorithm for a deep space, N-spacecraft formation. It was demonstrated analytically that this FI contribution of this paper is to extend this planar guarantee to deep space formations with arbitrary initial conditions. As part of the guarantee of initialization, a bound on the time-to-initialize is obtained. The guaranteed FI algorithm is then demonstrated for a two-spacecraft formation with realistic deep space mission constraints (e.g. limited field-of-view relative sensors and attitude constraints). The two-spacecraft scenario is challenging in that it has the least relative sensor field-of-view overlap. Finally, for this scenario, the distribution of time-to-initialize is characterized through a 150,000-case Monte Carlo analysis.

initialization↗

DOE OSTI2025

MRCI - Final Technical Report

The objective of the Midwest Regional Carbon Initiative (MRCI) project was to implement a collaborative Regional Initiative to accelerate the deployment of carbon capture, utilization, and storage (CCUS) in the Midwest-Northeastern and Mid-Atlantic areas of the United States. This area encompasses a 20-state region with much of the country’s carbon dioxide (CO2) emissions. The MRCI project is co-led by Battelle Memorial Institute (Battelle) in Columbus, Ohio, and the Illinois State Geological Survey (ISGS) in Champaign, Illinois, and benefitted from the experience these organizations have acquired over the past 10-plus years leading two Department of Energy (DOE) Regional Carbon Sequestration Partnerships (RCSPs): the Midwestern Regional Carbon Sequestration Partnership (MRCSP), led by Battelle, and the Midwest Geologic Sequestration Consortium (MGSC), led by the ISGS.

CCS↗

DOE OSTI2024

Imaging the initial condition of heavy-ion collisions and nuclear structure across the nuclide chart

High-energy nuclear collisions encompass three key stages: the structure of the colliding nuclei, informed by low-energy nuclear physics, the initial condition , leading to the formation of quark–gluon plasma (QGP), and the hydrodynamic expansion and hadronization of the QGP, leading to final-state hadron distributions that are observed experimentally. Recent advances in both experimental and theoretical methods have ushered in a precision era of heavy-ion collisions, enabling an increasingly accurate understanding of these stages. However, most approaches involve simultaneously determining both QGP properties and initial conditions from a single collision system, creating complexity due to the coupled contributions of these stages to the final-state observables. To avoid this, we propose leveraging established knowledge of low-energy nuclear structures and hydrodynamic observables to independently constrain the QGP’s initial condition. By conducting comparative studies of collisions involving isobar-like nuclei—species with similar mass numbers but different ground-state geometries—we can disentangle the initial condition’s impacts from the QGP properties. This approach not only refines our understanding of the initial stages of the collisions but also turns high-energy nuclear experiments into a precision tool for imaging nuclear structures, offering insights that complement traditional low-energy approaches. Opportunities for carrying out such comparative experiments at the Large Hadron Collider and other facilities could significantly advance both high-energy and low-energy nuclear physics. Additionally, this approach has implications for the future electron-ion collider. While the possibilities are extensive, we focus on selected proposals that could benefit both the high-energy and low-energy nuclear physics communities. Originally prepared as input for the long-range plan of U.S. nuclear physics, this white paper reflects the status as of September 2022, with a brief update on developments since then.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Feasibility of DEIM for retrieving the initial field via dimensionality reduction

When parameter estimation is solved in a high-dimensional space, the dimensionality reduction strategy becomes the primary consideration for alleviating the tremendous computational cost. Here, the discrete empirical interpolation method (DEIM) is explored to retrieve the initial condition (IC) by combining the polynomial chaos (PC) based ensemble Kalman filter (i.e. PC-EnKF), where a non-intrusive PC expansion is considered as a surrogate model in place of the forward model in the prediction step of the ensemble Kalman filter, resulting in fewer forward model integrations but with a comparable accuracy as Monte Carlo-based approaches. The DEIM acts as a hyper-reduction tool to provide the low-dimensional input for the high-dimensional initial field, which can be reconstructed using the information on the sparse interpolation grid points that is adaptively obtained through PC-EnKF data assimilation method. Thus an innovative framework to reconstruct the IC is developed. The detailed procedure at each assimilation iteration includes: the determination of the spatial interpolation points, the estimation of the initial values on the interpolation locations using the optimal observations, and the reconstruction of IC in the full space. The current study uses the reconstruction field of initial conditions of the Navier-Stokes equations as an example to illustrate the efficacy of our method. The experimental results demonstrate the proposed algorithm achieves a satisfactory reconstruction for the initial field. The proposed method helps to extend the applicable area of DEIM in solving inverse problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Variable-density buoyancy-driven turbulence with asymmetric initial density distribution

The effects of different initial density distributions on the evolution of buoyancy-driven homogeneous variable-density turbulence (HVDT) at low (0.05) and high (0.75) Atwood numbers are studied by using high-resolution direct numerical simulations. HVDT aims to mimic the acceleration-driven Rayleigh–Taylor and shock-driven Richtmyer–Meshkov instabilities and reveals new physics that arise from variable-density effects on the turbulent mixing. Here, the initial amounts of pure light and pure heavy flows are altered primarily to mimic the variable-density turbulence at the different locations of the Rayleigh–Taylor and Richtmyer–Meshkov instabilities’ mixing layers where the amounts of the mixing fluids are not equal. It is found that for the low Atwood number cases, the asymmetric initial density distribution has limited effects on both global and local flow evolution for HVDT. However, at high Atwood number, both global flow evolution and the local flow structures are strongly affected by the initial composition ratio. The flow composed of more light fluid reaches higher turbulent levels and the local statistics reach their fully-developed behavior earlier in the time evolution. In contrast, during the late time decay, where most of the flow is well-mixed, all parameters become independent of the initial composition ratio for both low and high Atwood number cases.

42 ENGINEERING↗

DOE OSTI2020

The effect of initial conditions on mixing transition of the Richtmyer–Meshkov instability

We investigate the late-time Richtmyer–Meshkov instability (RMI) growth of sinuous perturbations on an air/sulphur hexafluoride interface (Atwood number, A ~ 0.67 ) subjected to a Mach 1.2 planar shock wave at Los Alamos National Laboratory's vertical shock tube facility. Interface perturbations are established using a novel membraneless technique where cross-flowing air and SF 6 separated by an oscillating splitter plate create a perturbed density interface. The interface formed has multi-modal features and residual small perturbations, however, a dominant mode is still noticeable. The late-time perturbation growths scale with $ka_0$ initial conditions (where $k$ is the wavenumber and $a_0$ is the initial amplitude of the dominant mode) as measured at the pre-shock interface. Past nonlinear models based on potential-flow theory, heuristic/interpolation approaches, Padé approximants and numerical simulations are evaluated against present experimental results. Accounting for an explicit $ka_0$ dependence in Sadot et al.'s model, we propose an empirical rational function that captures the asymptotic behaviour of perturbation growth for a broad range of initial conditions ( 0.30 $≤ ka_0 ≤$ 0.86 ). The onset of mixing transition and its initial condition dependence are investigated with respect to the minimum state criterion ($Re =$ 1.6 $\times$ 10 5 ) for unsteady flows by Zhou. Earlier mixing transitions for higher ka0 initial conditions are noted from local and global Reynolds number estimates which are corroborated by the existence of an inertial sub-range and formation of mixing regions indicating the physical significance of the minimum state criterion in RMI flows. The transition is accompanied by the increasing teapot-like appearance of joint probability density functions of $p–q$ (invariants of the reduced velocity gradient tensor), establishing the technique as a useful tool for turbulence detection in two-dimensional diagnostics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Adsorption Equilibrium, Kinetics, and Column Breakthrough Data of Acetic Acid, Butyric Acid, and Lactic Acid on IRN-78 Ion-exchange Resin at Initial pH ~3 – 7 and Temperature 25 – 55 °C

This work presents systematic aqueous-phase adsorption equilibrium, kinetics, and column breakthrough measurements with three key biointermediates that are common compounds in many bioprocesses. Adsorption equilibrium experiments were carried out with acetic acid, butyric acid, and lactic acid on a commercial ion-exchange resin, Amberlite IRN-78, at wide ranges of acid concentration (8-500 mmol/L), initial pH (similar to 3-7), and temperature (25-55 degrees C), simulating the effluent characteristics from different fermenter operations. The kinetics and column breakthrough experiments were conducted at an initial pH of 6 and a concentration of 200 mmol/L. The equilibrium study shows a higher loading at the initial pH < pK(a) and a lower loading at the initial pH > pK(a). Overall removal varies between 16 and 99% depending on the initial pH, temperature, and organic acid concentration and type. The study further indicates monolayer adsorption at the equilibrium pH > 10 and multilayer adsorption at the equilibrium pH < 6. The thermodynamic modeling of adsorption isotherm data was carried out using Langmuir and Freundlich isotherms. IRN-78 presents fast adsorption kinetics as the maximum loading was attained in <= 10 min and nearly the same breakthrough time for all three organic acids involved in this study.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Adsorption Equilibrium, Kinetics, and Column Breakthrough Data for Aqueous Solutions of Binary-Acid and Ternary-Acid Mixtures of Acetic Acid, Butyric Acid, and Lactic Acid on IRN-78 Ion-Exchange Resin at Initial pH Levels of ∼3–7 and at 25–55 °C

This work is part of an effort to develop thermophysical property data and models supporting adsorptive process development for organic acid separation from a dilute aqueous solution of fermentation broth. It presents systematic experimental measurements for aqueous-phase adsorption equilibrium, kinetics, and column breakthrough for three binary-acid aqueous mixtures (acetic acid + lactic acid, butyric acid + lactic acid, and acetic acid + butyric acid) and one ternary-acid aqueous mixture (acetic acid + butyric acid + lactic acid) on Amberlite IRN-78 ion-exchange resin. The equilibrium measurements covered broad ranges of the initial acid concentration (100–400 mmol/L), initial pH (∼3–7), and temperature (25–55 °C). The equilibrium data for the binary-acid and ternary-acid aqueous mixtures indicate selective adsorption of lactic acid at initial pH levels of ∼3 and 4, while acetic acid and butyric acid are selectively adsorbed at initial pH levels of 5, 6, and 7. The subsequent kinetics and column breakthrough experiments were performed at 200 mmol/L with equimolar ratios, an initial pH of 6, and 25 °C. In conclusion, the measurements provide essential data sets for rigorous thermodynamic modeling and process simulation of adsorptive separation processes for organic acid separation from fermentation broth.

Adsorption↗